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: 12-Jan-04 08:06:56 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_8.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_8.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_8.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_8.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/lytle/at3g01050/valid/c168c2/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:12-Jan-04 08:38:34 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1586(MAXA= 36000) NBOND= 1598(MAXB= 36000) NTHETA= 2925(MAXT= 36000) NGRP= 103(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u02/francis/par6_water/RESAMPLE/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u02/francis/par6_water/RESAMPLE/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/lytle/at3g01050/valid/c168c2/analyzed_input/analyzed_8.pd" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 24.0902 COOR>REMARK E-NOE_restraints: 19.6862 COOR>REMARK E-CDIH_restraints: 0.23351 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.86745E-02 COOR>REMARK RMS-CDIH_restraints: 0.177247 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 1 1 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:12-Jan-04 08:19:00 created by user: COOR>ATOM 1 HA GLU 1 1.943 -0.971 -1.703 1.00 0.00 COOR>ATOM 2 CB GLU 1 1.547 1.073 -2.201 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 25.429000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -20.323000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 2.284000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -37.136000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 32.980000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -4.275000 X-PLOR>evaluate ($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= 2234(MAXA= 36000) NBOND= 2030(MAXB= 36000) NTHETA= 3141(MAXT= 36000) NGRP= 319(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1592(MAXA= 36000) NBOND= 1602(MAXB= 36000) NTHETA= 2927(MAXT= 36000) NGRP= 105(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2240(MAXA= 36000) NBOND= 2034(MAXB= 36000) NTHETA= 3143(MAXT= 36000) NGRP= 321(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1757(MAXA= 36000) NBOND= 1712(MAXB= 36000) NTHETA= 2982(MAXT= 36000) NGRP= 160(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2405(MAXA= 36000) NBOND= 2144(MAXB= 36000) NTHETA= 3198(MAXT= 36000) NGRP= 376(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1877(MAXA= 36000) NBOND= 1792(MAXB= 36000) NTHETA= 3022(MAXT= 36000) NGRP= 200(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2525(MAXA= 36000) NBOND= 2224(MAXB= 36000) NTHETA= 3238(MAXT= 36000) NGRP= 416(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1877(MAXA= 36000) NBOND= 1792(MAXB= 36000) NTHETA= 3022(MAXT= 36000) NGRP= 200(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2525(MAXA= 36000) NBOND= 2224(MAXB= 36000) NTHETA= 3238(MAXT= 36000) NGRP= 416(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1895(MAXA= 36000) NBOND= 1804(MAXB= 36000) NTHETA= 3028(MAXT= 36000) NGRP= 206(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2543(MAXA= 36000) NBOND= 2236(MAXB= 36000) NTHETA= 3244(MAXT= 36000) NGRP= 422(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2069(MAXA= 36000) NBOND= 1920(MAXB= 36000) NTHETA= 3086(MAXT= 36000) NGRP= 264(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2717(MAXA= 36000) NBOND= 2352(MAXB= 36000) NTHETA= 3302(MAXT= 36000) NGRP= 480(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2138(MAXA= 36000) NBOND= 1966(MAXB= 36000) NTHETA= 3109(MAXT= 36000) NGRP= 287(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2786(MAXA= 36000) NBOND= 2398(MAXB= 36000) NTHETA= 3325(MAXT= 36000) NGRP= 503(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2138(MAXA= 36000) NBOND= 1966(MAXB= 36000) NTHETA= 3109(MAXT= 36000) NGRP= 287(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2786(MAXA= 36000) NBOND= 2398(MAXB= 36000) NTHETA= 3325(MAXT= 36000) NGRP= 503(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2138(MAXA= 36000) NBOND= 1966(MAXB= 36000) NTHETA= 3109(MAXT= 36000) NGRP= 287(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2786(MAXA= 36000) NBOND= 2398(MAXB= 36000) NTHETA= 3325(MAXT= 36000) NGRP= 503(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2138(MAXA= 36000) NBOND= 1966(MAXB= 36000) NTHETA= 3109(MAXT= 36000) NGRP= 287(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2786(MAXA= 36000) NBOND= 2398(MAXB= 36000) NTHETA= 3325(MAXT= 36000) NGRP= 503(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2138(MAXA= 36000) NBOND= 1966(MAXB= 36000) NTHETA= 3109(MAXT= 36000) NGRP= 287(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2786(MAXA= 36000) NBOND= 2398(MAXB= 36000) NTHETA= 3325(MAXT= 36000) NGRP= 503(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2138(MAXA= 36000) NBOND= 1966(MAXB= 36000) NTHETA= 3109(MAXT= 36000) NGRP= 287(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2786(MAXA= 36000) NBOND= 2398(MAXB= 36000) NTHETA= 3325(MAXT= 36000) NGRP= 503(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2138(MAXA= 36000) NBOND= 1966(MAXB= 36000) NTHETA= 3109(MAXT= 36000) NGRP= 287(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2786(MAXA= 36000) NBOND= 2398(MAXB= 36000) NTHETA= 3325(MAXT= 36000) NGRP= 503(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2138(MAXA= 36000) NBOND= 1966(MAXB= 36000) NTHETA= 3109(MAXT= 36000) NGRP= 287(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2786(MAXA= 36000) NBOND= 2398(MAXB= 36000) NTHETA= 3325(MAXT= 36000) NGRP= 503(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2138(MAXA= 36000) NBOND= 1966(MAXB= 36000) NTHETA= 3109(MAXT= 36000) NGRP= 287(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2786(MAXA= 36000) NBOND= 2398(MAXB= 36000) NTHETA= 3325(MAXT= 36000) NGRP= 503(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2138(MAXA= 36000) NBOND= 1966(MAXB= 36000) NTHETA= 3109(MAXT= 36000) NGRP= 287(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2786(MAXA= 36000) NBOND= 2398(MAXB= 36000) NTHETA= 3325(MAXT= 36000) NGRP= 503(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2198(MAXA= 36000) NBOND= 2006(MAXB= 36000) NTHETA= 3129(MAXT= 36000) NGRP= 307(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2846(MAXA= 36000) NBOND= 2438(MAXB= 36000) NTHETA= 3345(MAXT= 36000) NGRP= 523(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2390(MAXA= 36000) NBOND= 2134(MAXB= 36000) NTHETA= 3193(MAXT= 36000) NGRP= 371(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3038(MAXA= 36000) NBOND= 2566(MAXB= 36000) NTHETA= 3409(MAXT= 36000) NGRP= 587(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2567(MAXA= 36000) NBOND= 2252(MAXB= 36000) NTHETA= 3252(MAXT= 36000) NGRP= 430(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3215(MAXA= 36000) NBOND= 2684(MAXB= 36000) NTHETA= 3468(MAXT= 36000) NGRP= 646(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2567(MAXA= 36000) NBOND= 2252(MAXB= 36000) NTHETA= 3252(MAXT= 36000) NGRP= 430(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3215(MAXA= 36000) NBOND= 2684(MAXB= 36000) NTHETA= 3468(MAXT= 36000) NGRP= 646(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2687(MAXA= 36000) NBOND= 2332(MAXB= 36000) NTHETA= 3292(MAXT= 36000) NGRP= 470(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3335(MAXA= 36000) NBOND= 2764(MAXB= 36000) NTHETA= 3508(MAXT= 36000) NGRP= 686(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2777(MAXA= 36000) NBOND= 2392(MAXB= 36000) NTHETA= 3322(MAXT= 36000) NGRP= 500(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3425(MAXA= 36000) NBOND= 2824(MAXB= 36000) NTHETA= 3538(MAXT= 36000) NGRP= 716(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3005(MAXA= 36000) NBOND= 2544(MAXB= 36000) NTHETA= 3398(MAXT= 36000) NGRP= 576(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3653(MAXA= 36000) NBOND= 2976(MAXB= 36000) NTHETA= 3614(MAXT= 36000) NGRP= 792(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3005(MAXA= 36000) NBOND= 2544(MAXB= 36000) NTHETA= 3398(MAXT= 36000) NGRP= 576(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3653(MAXA= 36000) NBOND= 2976(MAXB= 36000) NTHETA= 3614(MAXT= 36000) NGRP= 792(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3221(MAXA= 36000) NBOND= 2688(MAXB= 36000) NTHETA= 3470(MAXT= 36000) NGRP= 648(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3869(MAXA= 36000) NBOND= 3120(MAXB= 36000) NTHETA= 3686(MAXT= 36000) NGRP= 864(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3437(MAXA= 36000) NBOND= 2832(MAXB= 36000) NTHETA= 3542(MAXT= 36000) NGRP= 720(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4085(MAXA= 36000) NBOND= 3264(MAXB= 36000) NTHETA= 3758(MAXT= 36000) NGRP= 936(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3515(MAXA= 36000) NBOND= 2884(MAXB= 36000) NTHETA= 3568(MAXT= 36000) NGRP= 746(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4163(MAXA= 36000) NBOND= 3316(MAXB= 36000) NTHETA= 3784(MAXT= 36000) NGRP= 962(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3515(MAXA= 36000) NBOND= 2884(MAXB= 36000) NTHETA= 3568(MAXT= 36000) NGRP= 746(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4163(MAXA= 36000) NBOND= 3316(MAXB= 36000) NTHETA= 3784(MAXT= 36000) NGRP= 962(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3518(MAXA= 36000) NBOND= 2886(MAXB= 36000) NTHETA= 3569(MAXT= 36000) NGRP= 747(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4166(MAXA= 36000) NBOND= 3318(MAXB= 36000) NTHETA= 3785(MAXT= 36000) NGRP= 963(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3521(MAXA= 36000) NBOND= 2888(MAXB= 36000) NTHETA= 3570(MAXT= 36000) NGRP= 748(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4169(MAXA= 36000) NBOND= 3320(MAXB= 36000) NTHETA= 3786(MAXT= 36000) NGRP= 964(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3521(MAXA= 36000) NBOND= 2888(MAXB= 36000) NTHETA= 3570(MAXT= 36000) NGRP= 748(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4169(MAXA= 36000) NBOND= 3320(MAXB= 36000) NTHETA= 3786(MAXT= 36000) NGRP= 964(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3521(MAXA= 36000) NBOND= 2888(MAXB= 36000) NTHETA= 3570(MAXT= 36000) NGRP= 748(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4169(MAXA= 36000) NBOND= 3320(MAXB= 36000) NTHETA= 3786(MAXT= 36000) NGRP= 964(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3539(MAXA= 36000) NBOND= 2900(MAXB= 36000) NTHETA= 3576(MAXT= 36000) NGRP= 754(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4187(MAXA= 36000) NBOND= 3332(MAXB= 36000) NTHETA= 3792(MAXT= 36000) NGRP= 970(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3656(MAXA= 36000) NBOND= 2978(MAXB= 36000) NTHETA= 3615(MAXT= 36000) NGRP= 793(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4304(MAXA= 36000) NBOND= 3410(MAXB= 36000) NTHETA= 3831(MAXT= 36000) NGRP= 1009(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3713(MAXA= 36000) NBOND= 3016(MAXB= 36000) NTHETA= 3634(MAXT= 36000) NGRP= 812(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4361(MAXA= 36000) NBOND= 3448(MAXB= 36000) NTHETA= 3850(MAXT= 36000) NGRP= 1028(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3713(MAXA= 36000) NBOND= 3016(MAXB= 36000) NTHETA= 3634(MAXT= 36000) NGRP= 812(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4361(MAXA= 36000) NBOND= 3448(MAXB= 36000) NTHETA= 3850(MAXT= 36000) NGRP= 1028(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3824(MAXA= 36000) NBOND= 3090(MAXB= 36000) NTHETA= 3671(MAXT= 36000) NGRP= 849(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4472(MAXA= 36000) NBOND= 3522(MAXB= 36000) NTHETA= 3887(MAXT= 36000) NGRP= 1065(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3998(MAXA= 36000) NBOND= 3206(MAXB= 36000) NTHETA= 3729(MAXT= 36000) NGRP= 907(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4646(MAXA= 36000) NBOND= 3638(MAXB= 36000) NTHETA= 3945(MAXT= 36000) NGRP= 1123(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4205(MAXA= 36000) NBOND= 3344(MAXB= 36000) NTHETA= 3798(MAXT= 36000) NGRP= 976(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4853(MAXA= 36000) NBOND= 3776(MAXB= 36000) NTHETA= 4014(MAXT= 36000) NGRP= 1192(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4205(MAXA= 36000) NBOND= 3344(MAXB= 36000) NTHETA= 3798(MAXT= 36000) NGRP= 976(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4853(MAXA= 36000) NBOND= 3776(MAXB= 36000) NTHETA= 4014(MAXT= 36000) NGRP= 1192(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4322(MAXA= 36000) NBOND= 3422(MAXB= 36000) NTHETA= 3837(MAXT= 36000) NGRP= 1015(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4970(MAXA= 36000) NBOND= 3854(MAXB= 36000) NTHETA= 4053(MAXT= 36000) NGRP= 1231(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4523(MAXA= 36000) NBOND= 3556(MAXB= 36000) NTHETA= 3904(MAXT= 36000) NGRP= 1082(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5171(MAXA= 36000) NBOND= 3988(MAXB= 36000) NTHETA= 4120(MAXT= 36000) NGRP= 1298(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4664(MAXA= 36000) NBOND= 3650(MAXB= 36000) NTHETA= 3951(MAXT= 36000) NGRP= 1129(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5312(MAXA= 36000) NBOND= 4082(MAXB= 36000) NTHETA= 4167(MAXT= 36000) NGRP= 1345(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4664(MAXA= 36000) NBOND= 3650(MAXB= 36000) NTHETA= 3951(MAXT= 36000) NGRP= 1129(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5312(MAXA= 36000) NBOND= 4082(MAXB= 36000) NTHETA= 4167(MAXT= 36000) NGRP= 1345(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4664(MAXA= 36000) NBOND= 3650(MAXB= 36000) NTHETA= 3951(MAXT= 36000) NGRP= 1129(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5312(MAXA= 36000) NBOND= 4082(MAXB= 36000) NTHETA= 4167(MAXT= 36000) NGRP= 1345(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4664(MAXA= 36000) NBOND= 3650(MAXB= 36000) NTHETA= 3951(MAXT= 36000) NGRP= 1129(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5312(MAXA= 36000) NBOND= 4082(MAXB= 36000) NTHETA= 4167(MAXT= 36000) NGRP= 1345(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4664(MAXA= 36000) NBOND= 3650(MAXB= 36000) NTHETA= 3951(MAXT= 36000) NGRP= 1129(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5312(MAXA= 36000) NBOND= 4082(MAXB= 36000) NTHETA= 4167(MAXT= 36000) NGRP= 1345(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4664(MAXA= 36000) NBOND= 3650(MAXB= 36000) NTHETA= 3951(MAXT= 36000) NGRP= 1129(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5312(MAXA= 36000) NBOND= 4082(MAXB= 36000) NTHETA= 4167(MAXT= 36000) NGRP= 1345(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4664(MAXA= 36000) NBOND= 3650(MAXB= 36000) NTHETA= 3951(MAXT= 36000) NGRP= 1129(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5312(MAXA= 36000) NBOND= 4082(MAXB= 36000) NTHETA= 4167(MAXT= 36000) NGRP= 1345(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4664(MAXA= 36000) NBOND= 3650(MAXB= 36000) NTHETA= 3951(MAXT= 36000) NGRP= 1129(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5312(MAXA= 36000) NBOND= 4082(MAXB= 36000) NTHETA= 4167(MAXT= 36000) NGRP= 1345(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4664(MAXA= 36000) NBOND= 3650(MAXB= 36000) NTHETA= 3951(MAXT= 36000) NGRP= 1129(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5312(MAXA= 36000) NBOND= 4082(MAXB= 36000) NTHETA= 4167(MAXT= 36000) NGRP= 1345(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4664(MAXA= 36000) NBOND= 3650(MAXB= 36000) NTHETA= 3951(MAXT= 36000) NGRP= 1129(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5312(MAXA= 36000) NBOND= 4082(MAXB= 36000) NTHETA= 4167(MAXT= 36000) NGRP= 1345(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4664(MAXA= 36000) NBOND= 3650(MAXB= 36000) NTHETA= 3951(MAXT= 36000) NGRP= 1129(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5312(MAXA= 36000) NBOND= 4082(MAXB= 36000) NTHETA= 4167(MAXT= 36000) NGRP= 1345(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4685(MAXA= 36000) NBOND= 3664(MAXB= 36000) NTHETA= 3958(MAXT= 36000) NGRP= 1136(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5333(MAXA= 36000) NBOND= 4096(MAXB= 36000) NTHETA= 4174(MAXT= 36000) NGRP= 1352(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4694(MAXA= 36000) NBOND= 3670(MAXB= 36000) NTHETA= 3961(MAXT= 36000) NGRP= 1139(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5342(MAXA= 36000) NBOND= 4102(MAXB= 36000) NTHETA= 4177(MAXT= 36000) NGRP= 1355(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4694(MAXA= 36000) NBOND= 3670(MAXB= 36000) NTHETA= 3961(MAXT= 36000) NGRP= 1139(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5342(MAXA= 36000) NBOND= 4102(MAXB= 36000) NTHETA= 4177(MAXT= 36000) NGRP= 1355(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4694(MAXA= 36000) NBOND= 3670(MAXB= 36000) NTHETA= 3961(MAXT= 36000) NGRP= 1139(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5342(MAXA= 36000) NBOND= 4102(MAXB= 36000) NTHETA= 4177(MAXT= 36000) NGRP= 1355(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4781(MAXA= 36000) NBOND= 3728(MAXB= 36000) NTHETA= 3990(MAXT= 36000) NGRP= 1168(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5429(MAXA= 36000) NBOND= 4160(MAXB= 36000) NTHETA= 4206(MAXT= 36000) NGRP= 1384(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4805(MAXA= 36000) NBOND= 3744(MAXB= 36000) NTHETA= 3998(MAXT= 36000) NGRP= 1176(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5453(MAXA= 36000) NBOND= 4176(MAXB= 36000) NTHETA= 4214(MAXT= 36000) NGRP= 1392(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4805(MAXA= 36000) NBOND= 3744(MAXB= 36000) NTHETA= 3998(MAXT= 36000) NGRP= 1176(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5453(MAXA= 36000) NBOND= 4176(MAXB= 36000) NTHETA= 4214(MAXT= 36000) NGRP= 1392(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4805(MAXA= 36000) NBOND= 3744(MAXB= 36000) NTHETA= 3998(MAXT= 36000) NGRP= 1176(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5453(MAXA= 36000) NBOND= 4176(MAXB= 36000) NTHETA= 4214(MAXT= 36000) NGRP= 1392(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4805(MAXA= 36000) NBOND= 3744(MAXB= 36000) NTHETA= 3998(MAXT= 36000) NGRP= 1176(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5453(MAXA= 36000) NBOND= 4176(MAXB= 36000) NTHETA= 4214(MAXT= 36000) NGRP= 1392(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4805(MAXA= 36000) NBOND= 3744(MAXB= 36000) NTHETA= 3998(MAXT= 36000) NGRP= 1176(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5453(MAXA= 36000) NBOND= 4176(MAXB= 36000) NTHETA= 4214(MAXT= 36000) NGRP= 1392(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4805(MAXA= 36000) NBOND= 3744(MAXB= 36000) NTHETA= 3998(MAXT= 36000) NGRP= 1176(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) VECTOR: minimum of selected elements = 1587.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 4805(MAXA= 36000) NBOND= 3744(MAXB= 36000) NTHETA= 3998(MAXT= 36000) NGRP= 1176(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1586 atoms have been selected out of 4805 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/lytle/at3g01050/valid/c168c2/input/1xxx_noe.tbl opened. NOE>! Converted from 1xxx.noe (AQUA version 3.2) NOE> NOE>assign (resid 64 and name HA ) (resid 65 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 2.460 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 59 and name HA ) (resid 64 and name HA ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 96 and name HA ) (resid 96 and name HB ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 97 and name HA ) (resid 98 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 50 and name HA ) (resid 51 and name HN ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 99 and name HN ) (resid 99 and name HA ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 61 and name HA ) (resid 62 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 19 and name HN ) (resid 19 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 81 and name HB1 ) (resid 82 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 81 and name HA ) (resid 81 and name HB2 ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 81 and name HA ) (resid 81 and name HB1 ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 20 and name HN ) (resid 20 and name HB ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 73 and name HN ) (resid 73 and name HB2 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 91 and name HN ) (resid 91 and name HB ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 92 and name HN ) (resid 92 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 90 and name HN ) (resid 90 and name HB ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 63 and name HN ) (resid 63 and name HB1 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 99 and name HN ) (resid 99 and name HB1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 53 and name HN ) (resid 53 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 71 and name HN ) (resid 71 and name HB ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 47 and name HN ) (resid 47 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 97 and name HN ) (resid 97 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 29 and name HN ) (resid 29 and name HB ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 15 and name HA ) (resid 15 and name HB ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 70 and name HA ) (resid 70 and name HB ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 70 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 19 and name HA ) (resid 20 and name HN ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 13 and name HA ) (resid 19 and name HA ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 52 and name HA ) (resid 52 and name HB ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 60 and name HN ) (resid 60 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 60 and name HN ) (resid 60 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 71 and name HA ) (resid 74 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 5 and name HN ) (resid 5 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 89 and name HB1 ) (resid 90 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 89 and name HN ) (resid 89 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 33 and name HA ) (resid 36 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 35 and name HN ) (resid 35 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 36 and name HA ) (resid 39 and name HB ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 12 and name HN ) (resid 12 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 12 and name HN ) (resid 12 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 27 and name HN ) (resid 27 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 27 and name HB2 ) (resid 28 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 27 and name HB1 ) (resid 28 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 70 and name HN ) (resid 73 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 70 and name HN ) (resid 73 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 25 and name HN ) (resid 25 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 25 and name HN ) (resid 25 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 31 and name HA ) (resid 34 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 31 and name HA ) (resid 34 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 19 and name HB2 ) (resid 20 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 19 and name HB1 ) (resid 20 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 83 and name HA2 ) (resid 84 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 58 and name HN ) (resid 58 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 35 and name HA ) (resid 38 and name HB ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 14 and name HN ) (resid 14 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 37 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 33 and name HA ) (resid 36 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 65 and name HN ) (resid 65 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 65 and name HN ) (resid 65 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 84 and name HA ) (resid 85 and name HN ) 0.000 0.000 2.520 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 78 and name HA ) (resid 78 and name HB ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 9 and name HB1 ) (resid 10 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 47 and name HN ) (resid 47 and name HA ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 43 and name HB1 ) (resid 46 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 43 and name HB1 ) (resid 44 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 43 and name HB2 ) (resid 44 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 26 and name HB2 ) (resid 27 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 22 and name HB1 ) (resid 23 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 85 and name HA ) (resid 86 and name HN ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 90 and name HA ) (resid 91 and name HB ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 31 and name HN ) (resid 70 and name HA ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 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 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 95 and name HB2 ) (resid 96 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 4 and name HN ) (resid 4 and name HB ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 76 and name HA ) (resid 76 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 76 and name HA ) (resid 76 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 76 and name HN ) (resid 76 and name HB2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 79 and name HA ) (resid 80 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 22 and name HB2 ) (resid 23 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 41 and name HN ) (resid 41 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 94 and name HA ) (resid 95 and name HD1 ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 94 and name HA ) (resid 95 and name HD2 ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 42 and name HA ) (resid 43 and name HD2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 42 and name HA ) (resid 43 and name HD1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 55 and name HN ) (resid 55 and name HG1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 55 and name HA ) (resid 55 and name HG2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 55 and name HA ) (resid 55 and name HG1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 36 and name HN ) (resid 36 and name HG1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 36 and name HN ) (resid 36 and name HG2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 9 and name HA ) (resid 9 and name HG1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 9 and name HA ) (resid 9 and name HG2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 36 and name HA ) (resid 36 and name HG2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 14 and name HA ) (resid 90 and name HB ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 7 and name HA ) (resid 7 and name HG1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 31 and name HB ) (resid 67 and name HA ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 10 and name HG12 ) (resid 86 and name HB ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 59 and name HA ) (resid 59 and name HG11 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 59 and name HA ) (resid 59 and name HG12 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 91 and name HA ) (resid 91 and name HG12 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 65 and name HN ) (resid 65 and name HG ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 20 and name HA ) (resid 20 and name HG12 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 20 and name HA ) (resid 20 and name HG11 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 34 and name HN ) (resid 34 and name HG ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 23 and name HA ) (resid 23 and name HG1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 11 and name HD1 ) (resid 19 and name HB2 ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 11 and name HG1 ) (resid 19 and name HB2 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 11 and name HD1 ) (resid 19 and name HB1 ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 11 and name HG1 ) (resid 19 and name HB1 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 12 and name HD# ) (resid 20 and name HB ) 0.000 0.000 6.650 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 60 and name HB1 ) (resid 88 and name HG1 ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 60 and name HB1 ) (resid 88 and name HB1 ) 0.000 0.000 7.130 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 60 and name HB2 ) (resid 88 and name HG1 ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 60 and name HB2 ) (resid 88 and name HB1 ) 0.000 0.000 7.130 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 72 and name HA ) (resid 72 and name HG1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 31 and name HA ) (resid 34 and name HG ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 71 and name HA ) (resid 74 and name HD# ) 0.000 0.000 6.410 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 12 and name HZ ) (resid 38 and name HA ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 23 and name HA ) (resid 23 and name HG2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 91 and name HA ) (resid 91 and name HG11 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 59 and name HN ) (resid 59 and name HG12 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 81 and name HN ) (resid 81 and name HG ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 59 and name HB ) (resid 89 and name HB2 ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 59 and name HG11 ) (resid 89 and name HB2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 59 and name HB ) (resid 89 and name HB1 ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 59 and name HG11 ) (resid 89 and name HB1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 42 and name HB2 ) (resid 42 and name HE3 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 33 and name HA ) (resid 36 and name HG2 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 33 and name HA ) (resid 36 and name HG1 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 36 and name HA ) (resid 36 and name HG1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 11 and name HA ) (resid 22 and name HB1 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 9 and name HB1 ) (resid 22 and name HB1 ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 9 and name HB1 ) (resid 22 and name HB2 ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 12 and name HZ ) (resid 34 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 12 and name HZ ) (resid 34 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 59 and name HB ) (resid 89 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 69 and name HG1 ) (resid 73 and name HB1 ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 69 and name HG1 ) (resid 73 and name HB2 ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 11 and name HB1 ) (resid 22 and name HD1 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 11 and name HB1 ) (resid 22 and name HD2 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 12 and name HB1 ) (resid 20 and name HB ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 12 and name HB2 ) (resid 20 and name HB ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 10 and name HB ) (resid 25 and name HD# ) 0.000 0.000 5.930 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 25 and name HD# ) (resid 34 and name HA ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 9 and name HN ) (resid 9 and name HG2 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 88 and name HN ) (resid 88 and name HG2 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 72 and name HA ) (resid 72 and name HG2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 13 and name HB2 ) (resid 89 and name HA ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 13 and name HB1 ) (resid 89 and name HA ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 13 and name HN ) (resid 13 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 7 and name HA ) (resid 7 and name HG2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 81 and name HA ) (resid 81 and name HG ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 72 and name HA ) (resid 75 and name HG1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 75 and name HN ) (resid 75 and name HG2 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 72 and name HA ) (resid 75 and name HG2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 9 and name HB1 ) (resid 23 and name HN ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 42 and name HE1 ) (resid 46 and name HB1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 57 and name HB2 ) (resid 91 and name HB ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 57 and name HB1 ) (resid 91 and name HB ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 10 and name HG12 ) (resid 25 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 23 and name HG2 ) (resid 24 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 23 and name HG1 ) (resid 24 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 42 and name HE1 ) (resid 46 and name HB2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 42 and name HD1 ) (resid 46 and name HB2 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 10 and name HG11 ) (resid 86 and name HB ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 65 and name HA ) (resid 65 and name HG ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 11 and name HA ) (resid 22 and name HB2 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 11 and name HN ) (resid 86 and name HB ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 58 and name HN ) (resid 58 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 34 and name HG ) (resid 58 and name HG ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 91 and name HN ) (resid 91 and name HG12 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 14 and name HN ) (resid 14 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 60 and name HN ) (resid 65 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 30 and name HA ) (resid 30 and name HG2# ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 14 and name HA ) (resid 14 and name HD1# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 30 and name HG2# ) (resid 70 and name HB ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 29 and name HA ) (resid 30 and name HG2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 65 and name HA ) (resid 65 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 30 and name HG2# ) (resid 70 and name HG2# ) 0.000 0.000 5.260 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 14 and name HD1# ) (resid 90 and name HG2# ) 0.000 0.000 8.800 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 35 and name HG1 ) (resid 38 and name HG2# ) 0.000 0.000 5.920 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 70 and name HG2# ) (resid 71 and name HN ) 0.000 0.000 4.640 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 38 and name HG1# ) (resid 42 and name HE3 ) 0.000 0.000 5.750 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 38 and name HN ) (resid 38 and name HG1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 31 and name HG1# ) (resid 67 and name HA ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 36 and name HG1 ) (resid 53 and name HG2# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 87 and name HG2# ) (resid 88 and name HN ) 0.000 0.000 4.020 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 34 and name HN ) (resid 34 and name HD1# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 37 and name HG2# ) (resid 38 and name HN ) 0.000 0.000 3.550 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 12 and name HE# ) (resid 37 and name HG2# ) 0.000 0.000 7.500 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 12 and name HE# ) (resid 34 and name HD1# ) 0.000 0.000 8.310 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 12 and name HZ ) (resid 34 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 34 and name HA ) (resid 34 and name HD1# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 34 and name HD1# ) (resid 58 and name HD1# ) 0.000 0.000 8.800 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 85 and name HG1# ) (resid 86 and name HN ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 29 and name HG2# ) (resid 30 and name HN ) 0.000 0.000 4.390 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 29 and name HA ) (resid 29 and name HG2# ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 97 and name HA ) (resid 97 and name HG2# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 10 and name HN ) (resid 24 and name HB# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 24 and name HN ) (resid 24 and name HB# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 23 and name HA ) (resid 24 and name HB# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 2 and name HB# ) (resid 3 and name HN ) 0.000 0.000 3.770 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 30 and name HN ) (resid 33 and name HB# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 94 and name HN ) (resid 94 and name HB# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 94 and name HB# ) (resid 95 and name HD2 ) 0.000 0.000 4.510 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 59 and name HG2# ) (resid 63 and name HN ) 0.000 0.000 4.450 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 59 and name HG2# ) (resid 62 and name HA1 ) 0.000 0.000 4.670 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 12 and name HD# ) (resid 20 and name HG2# ) 0.000 0.000 6.670 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 20 and name HG2# ) (resid 41 and name HB2 ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 10 and name HN ) (resid 10 and name HG2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 10 and name HG2# ) (resid 25 and name HE# ) 0.000 0.000 8.000 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 10 and name HG2# ) (resid 88 and name HG1 ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 10 and name HG2# ) (resid 86 and name HG2# ) 0.000 0.000 6.690 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 39 and name HG2# ) (resid 52 and name HB ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 20 and name HD1# ) (resid 42 and name HE3 ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 20 and name HD1# ) (resid 42 and name HA ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 20 and name HD1# ) (resid 43 and name HD2 ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 20 and name HD1# ) (resid 38 and name HA ) 0.000 0.000 4.450 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 59 and name HN ) (resid 59 and name HD1# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 10 and name HD1# ) (resid 25 and name HD# ) 0.000 0.000 6.880 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 59 and name HA ) (resid 59 and name HD1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 59 and name HD1# ) (resid 64 and name HA ) 0.000 0.000 4.080 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 39 and name HN ) (resid 39 and name HD1# ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 39 and name HD1# ) (resid 52 and name HA ) 0.000 0.000 4.540 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 36 and name HA ) (resid 39 and name HD1# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 39 and name HD1# ) (resid 53 and name HB ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 39 and name HD1# ) (resid 52 and name HG2# ) 0.000 0.000 7.340 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 91 and name HA ) (resid 91 and name HD1# ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 92 and name HA ) (resid 92 and name HD1# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 56 and name HA ) (resid 92 and name HD1# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 94 and name HB# ) (resid 95 and name HD1 ) 0.000 0.000 4.510 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 12 and name HB1 ) (resid 90 and name HG2# ) 0.000 0.000 8.000 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 36 and name HG2 ) (resid 53 and name HG2# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 9 and name HB1 ) (resid 85 and name HG1# ) 0.000 0.000 6.080 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 58 and name HD2# ) (resid 65 and name HD2# ) 0.000 0.000 10.420 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 58 and name HD2# ) (resid 65 and name HD1# ) 0.000 0.000 10.420 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 12 and name HE# ) (resid 58 and name HD1# ) 0.000 0.000 8.360 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 12 and name HZ ) (resid 58 and name HD1# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 58 and name HA ) (resid 58 and name HD1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 65 and name HN ) (resid 65 and name HD2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 34 and name HN ) (resid 34 and name HD2# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 31 and name HA ) (resid 34 and name HD2# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 34 and name HG ) (resid 58 and name HD1# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 34 and name HD2# ) (resid 58 and name HD1# ) 0.000 0.000 8.800 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 39 and name HD1# ) (resid 53 and name HA ) 0.000 0.000 4.360 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 8 and name HA ) (resid 8 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 31 and name HG2# ) (resid 74 and name HE# ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 14 and name HA ) (resid 14 and name HD2# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 90 and name HG1# ) (resid 91 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 14 and name HA ) (resid 15 and name HG2# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 12 and name HB2 ) (resid 90 and name HG2# ) 0.000 0.000 8.000 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 14 and name HD1# ) (resid 90 and name HG1# ) 0.000 0.000 8.800 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 10 and name HD1# ) (resid 86 and name HB ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 34 and name HD2# ) (resid 58 and name HB1 ) 0.000 0.000 7.340 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 34 and name HD2# ) (resid 58 and name HB2 ) 0.000 0.000 7.340 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 59 and name HG2# ) (resid 62 and name HA2 ) 0.000 0.000 4.670 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 35 and name HA ) (resid 38 and name HG2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 38 and name HG2# ) (resid 42 and name HE3 ) 0.000 0.000 5.750 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 14 and name HD1# ) (resid 42 and name HZ3 ) 0.000 0.000 5.970 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 14 and name HD1# ) (resid 42 and name HH2 ) 0.000 0.000 5.350 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 14 and name HD1# ) (resid 42 and name HZ2 ) 0.000 0.000 5.730 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 14 and name HD2# ) (resid 42 and name HZ2 ) 0.000 0.000 5.730 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 14 and name HD2# ) (resid 42 and name HH2 ) 0.000 0.000 5.350 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 14 and name HD2# ) (resid 42 and name HZ3 ) 0.000 0.000 5.970 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 60 and name HB1 ) (resid 65 and name HD2# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 60 and name HB2 ) (resid 65 and name HD2# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 60 and name HB2 ) (resid 65 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 39 and name HA ) (resid 39 and name HD1# ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 31 and name HG2# ) (resid 32 and name HN ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 8 and name HD2# ) (resid 75 and name HD1 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 8 and name HA ) (resid 8 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 59 and name HA ) (resid 65 and name HD2# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 8 and name HD1# ) (resid 75 and name HD1 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 58 and name HA ) (resid 58 and name HD2# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 12 and name HE# ) (resid 58 and name HD2# ) 0.000 0.000 8.360 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 58 and name HN ) (resid 58 and name HD2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 59 and name HD1# ) (resid 89 and name HB2 ) 0.000 0.000 6.090 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 50 and name HB2 ) (resid 92 and name HD1# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 50 and name HB1 ) (resid 92 and name HD1# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 9 and name HG2 ) (resid 24 and name HB# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 9 and name HG2 ) (resid 85 and name HG1# ) 0.000 0.000 8.000 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 9 and name HG2 ) (resid 85 and name HG2# ) 0.000 0.000 8.000 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 22 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 6.120 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 22 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 6.120 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 42 and name HH2 ) (resid 92 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 92 and name HN ) (resid 92 and name HD1# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 90 and name HN ) (resid 91 and name HD1# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 91 and name HD1# ) (resid 92 and name HN ) 0.000 0.000 5.630 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 59 and name HD1# ) (resid 89 and name HB1 ) 0.000 0.000 6.090 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 10 and name HD1# ) (resid 25 and name HB1 ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 59 and name HB ) (resid 59 and name HD1# ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 20 and name HD1# ) (resid 42 and name HH2 ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 12 and name HD# ) (resid 20 and name HD1# ) 0.000 0.000 8.650 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 20 and name HD1# ) (resid 42 and name HZ3 ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 36 and name HA ) (resid 39 and name HG2# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 10 and name HG2# ) (resid 86 and name HB ) 0.000 0.000 5.940 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 60 and name HA ) (resid 61 and name HB# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 61 and name HB# ) (resid 63 and name HN ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 32 and name HN ) (resid 33 and name HB# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 7 and name HE22 ) (resid 24 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 10 and name HA ) (resid 86 and name HG2# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 31 and name HA ) (resid 34 and name HD1# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 25 and name HB2 ) (resid 34 and name HD1# ) 0.000 0.000 9.450 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 29 and name HG2# ) (resid 33 and name HN ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 37 and name HG2# ) (resid 41 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 37 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 70 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 6.090 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 52 and name HG2# ) (resid 54 and name HN ) 0.000 0.000 5.940 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 37 and name HG2# ) (resid 41 and name HG2 ) 0.000 0.000 4.670 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 9 and name HB2 ) (resid 85 and name HG1# ) 0.000 0.000 6.080 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 9 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 6.080 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 30 and name HG2# ) (resid 32 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 59 and name HA ) (resid 65 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 12 and name HD# ) (resid 37 and name HG2# ) 0.000 0.000 8.060 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 25 and name HB1 ) (resid 29 and name HG2# ) 0.000 0.000 6.400 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 34 and name HA ) (resid 34 and name HD2# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 35 and name HA ) (resid 38 and name HG1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 31 and name HG2# ) (resid 67 and name HA ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 25 and name HE# ) (resid 34 and name HD2# ) 0.000 0.000 8.650 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 12 and name HE# ) (resid 34 and name HD2# ) 0.000 0.000 8.310 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 12 and name HZ ) (resid 34 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 65 and name HA ) (resid 65 and name HD2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 71 and name HN ) (resid 71 and name HG2# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 12 and name HZ ) (resid 58 and name HD2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 8 and name HB1 ) (resid 10 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 8 and name HB2 ) (resid 10 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 10 and name HG2# ) (resid 88 and name HG2 ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 31 and name HG2# ) (resid 65 and name HD1# ) 0.000 0.000 6.940 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 91 and name HA ) (resid 92 and name HG2# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 84 and name HB# ) (resid 85 and name HN ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 60 and name HB1 ) (resid 65 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 9 and name HG1 ) (resid 24 and name HB# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 25 and name HB1 ) (resid 34 and name HD1# ) 0.000 0.000 9.450 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 29 and name HG2# ) (resid 33 and name HB# ) 0.000 0.000 4.980 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 25 and name HB2 ) (resid 29 and name HG2# ) 0.000 0.000 6.400 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 13 and name HB2 ) (resid 87 and name HG2# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 13 and name HB1 ) (resid 87 and name HG2# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 20 and name HD1# ) (resid 43 and name HD1 ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 7 and name HN ) (resid 24 and name HB# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 10 and name HD1# ) (resid 25 and name HN ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 10 and name HD1# ) (resid 12 and name HZ ) 0.000 0.000 6.370 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 10 and name HD1# ) (resid 25 and name HE# ) 0.000 0.000 6.880 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 10 and name HG2# ) (resid 25 and name HN ) 0.000 0.000 6.030 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 50 and name HD1 ) (resid 92 and name HG2# ) 0.000 0.000 5.750 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 50 and name HD1 ) (resid 92 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 50 and name HD2 ) (resid 92 and name HG2# ) 0.000 0.000 5.750 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 50 and name HD2 ) (resid 92 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 50 and name HB2 ) (resid 92 and name HG2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 50 and name HB1 ) (resid 92 and name HG2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 30 and name HG2# ) (resid 70 and name HA ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 30 and name HB ) (resid 70 and name HG2# ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 35 and name HG1 ) (resid 38 and name HG1# ) 0.000 0.000 5.920 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 71 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 5.260 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 90 and name HG2# ) (resid 91 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 37 and name HG2# ) (resid 38 and name HA ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 31 and name HG1# ) (resid 65 and name HD1# ) 0.000 0.000 6.940 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 10 and name HD1# ) (resid 25 and name HB2 ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 30 and name HG2# ) (resid 31 and name HN ) 0.000 0.000 4.730 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 31 and name HG1# ) (resid 74 and name HE# ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 15 and name HN ) (resid 15 and name HG2# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 31 and name HG1# ) (resid 65 and name HD2# ) 0.000 0.000 6.940 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 22 and name HB1 ) (resid 85 and name HG1# ) 0.000 0.000 6.120 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 22 and name HB2 ) (resid 85 and name HG1# ) 0.000 0.000 6.120 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 20 and name HA ) (resid 20 and name HD1# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 20 and name HD1# ) (resid 41 and name HB1 ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 20 and name HG2# ) (resid 41 and name HB1 ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 20 and name HD1# ) (resid 41 and name HB2 ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 37 and name HG2# ) (resid 41 and name HG1 ) 0.000 0.000 4.670 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 31 and name HG2# ) (resid 65 and name HD2# ) 0.000 0.000 6.940 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 28 and name HB# ) (resid 29 and name HA ) 0.000 0.000 4.110 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 34 and name HG ) (resid 58 and name HD2# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 90 and name HA ) (resid 91 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 14 and name HN ) (resid 14 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 57 and name HN ) (resid 57 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 57 and name HN ) (resid 57 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 57 and name HN ) (resid 91 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 59 and name HA ) (resid 65 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 92 and name HA ) (resid 93 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 56 and name HA ) (resid 93 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 93 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 87 and name HA ) (resid 88 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 12 and name HA ) (resid 88 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 11 and name HN ) (resid 88 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 27 and name HN ) (resid 27 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 27 and name HN ) (resid 28 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 86 and name HN ) (resid 86 and name HB ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 10 and name HA ) (resid 86 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 85 and name HB ) (resid 86 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 11 and name HN ) (resid 87 and name HA ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 81 and name HA ) (resid 82 and name HN ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 10 and name HN ) (resid 10 and name HB ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 9 and name HB2 ) (resid 10 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 42 and name HN ) (resid 42 and name HB2 ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 42 and name HN ) (resid 42 and name HB1 ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 89 and name HN ) (resid 89 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 87 and name HN ) (resid 87 and name HB ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 1 and name HA ) (resid 2 and name HN ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 9 and name HN ) (resid 9 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 9 and name HN ) (resid 9 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 8 and name HB1 ) (resid 9 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 7 and name HB2 ) (resid 8 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 7 and name HB1 ) (resid 8 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 63 and name HA ) (resid 64 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 64 and name HN ) (resid 64 and name HB ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 46 and name HA ) (resid 47 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 47 and name HN ) (resid 47 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 32 and name HN ) (resid 33 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 30 and name HN ) (resid 33 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 57 and name HA ) (resid 58 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 58 and name HN ) (resid 58 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 83 and name HN ) (resid 84 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 83 and name HA1 ) (resid 84 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 68 and name HN ) (resid 69 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 68 and name HA ) (resid 69 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 11 and name HA ) (resid 12 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 12 and name HN ) (resid 20 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 99 and name HN ) (resid 99 and name HB2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 66 and name HN ) (resid 66 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 31 and name HN ) (resid 31 and name HB ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 30 and name HA ) (resid 31 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 31 and name HN ) (resid 32 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 43 and name HB2 ) (resid 46 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 37 and name HB ) (resid 38 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 37 and name HN ) (resid 38 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 63 and name HN ) (resid 63 and name HB2 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 58 and name HA ) (resid 59 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 59 and name HN ) (resid 59 and name HB ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 59 and name HN ) (resid 89 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 81 and name HN ) (resid 81 and name HB2 ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 22 and name HA ) (resid 23 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 11 and name HA ) (resid 23 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 10 and name HN ) (resid 23 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 89 and name HB2 ) (resid 90 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 89 and name HA ) (resid 90 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 95 and name HB1 ) (resid 96 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 3 and name HA ) (resid 4 and name HN ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 72 and name HA ) (resid 75 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 76 and name HN ) (resid 76 and name HB1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 75 and name HB2 ) (resid 76 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 75 and name HB1 ) (resid 76 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 34 and name HN ) (resid 34 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 31 and name HA ) (resid 34 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 33 and name HN ) (resid 34 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 3 and name HN ) (resid 3 and name HA ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 52 and name HB ) (resid 53 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 70 and name HB ) (resid 71 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 71 and name HN ) (resid 72 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 59 and name HA ) (resid 60 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 60 and name HN ) (resid 63 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 54 and name HN ) (resid 55 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 52 and name HB ) (resid 54 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 53 and name HN ) (resid 54 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 24 and name HA ) (resid 25 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 8 and name HN ) (resid 25 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 7 and name HN ) (resid 7 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 7 and name HN ) (resid 7 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 37 and name HN ) (resid 37 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 41 and name HN ) (resid 42 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 70 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 55 and name HN ) (resid 56 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 55 and name HA ) (resid 56 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 56 and name HN ) (resid 56 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 36 and name HN ) (resid 37 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 33 and name HA ) (resid 36 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 78 and name HA ) (resid 79 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 78 and name HN ) (resid 79 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 35 and name HN ) (resid 36 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 35 and name HN ) (resid 35 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 32 and name HA ) (resid 35 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 51 and name HN ) (resid 52 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 15 and name HB ) (resid 16 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 14 and name HB1 ) (resid 16 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 14 and name HB2 ) (resid 16 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 29 and name HA ) (resid 30 and name HN ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 18 and name HA ) (resid 19 and name HN ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 19 and name HN ) (resid 19 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 26 and name HB1 ) (resid 28 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 26 and name HB2 ) (resid 28 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 45 and name HN ) (resid 46 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 43 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 44 and name HA ) (resid 45 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 44 and name HN ) (resid 45 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 29 and name HN ) (resid 71 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 77 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 78 and name HN ) (resid 78 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 74 and name HN ) (resid 75 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 73 and name HB2 ) (resid 74 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 73 and name HB1 ) (resid 74 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 73 and name HN ) (resid 74 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 73 and name HN ) (resid 73 and name HB1 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 70 and name HN ) (resid 73 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 20 and name HA ) (resid 21 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 39 and name HN ) (resid 40 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 31 and name HB ) (resid 32 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 48 and name HN ) (resid 48 and name HA ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 47 and name HB2 ) (resid 48 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 48 and name HN ) (resid 49 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 47 and name HB1 ) (resid 48 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 39 and name HN ) (resid 39 and name HB ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 36 and name HA ) (resid 39 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 82 and name HN ) (resid 83 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 16 and name HN ) (resid 17 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 15 and name HA ) (resid 17 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 69 and name HA ) (resid 70 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 61 and name HN ) (resid 62 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 60 and name HA ) (resid 62 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 14 and name HB1 ) (resid 15 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 14 and name HB2 ) (resid 15 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 15 and name HN ) (resid 15 and name HB ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 43 and name HA ) (resid 44 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 47 and name HA ) (resid 48 and name HN ) 0.000 0.000 2.590 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 58 and name HA ) (resid 91 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 53 and name HA ) (resid 55 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 88 and name HA ) (resid 89 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 34 and name HN ) (resid 35 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 35 and name HA ) (resid 38 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 34 and name HA ) (resid 37 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 14 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 14 and name HN ) (resid 19 and name HA ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 53 and name HN ) (resid 55 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 86 and name HA ) (resid 87 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 10 and name HB ) (resid 11 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 38 and name HN ) (resid 39 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 38 and name HA ) (resid 41 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 40 and name HN ) (resid 41 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 58 and name HN ) (resid 65 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 60 and name HN ) (resid 64 and name HA ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 57 and name HN ) (resid 92 and name HA ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 59 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 11 and name HN ) (resid 86 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 13 and name HN ) (resid 89 and name HA ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 15 and name HN ) (resid 16 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 13 and name HN ) (resid 90 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 70 and name HN ) (resid 70 and name HB ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 81 and name HN ) (resid 81 and name HB1 ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 81 and name HB2 ) (resid 82 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 82 and name HN ) (resid 82 and name HA ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 13 and name HN ) (resid 13 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 12 and name HB1 ) (resid 13 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 12 and name HB2 ) (resid 13 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 43 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 26 and name HB1 ) (resid 27 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 34 and name HN ) (resid 34 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 75 and name HN ) (resid 75 and name HB2 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 78 and name HB ) (resid 79 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 72 and name HN ) (resid 73 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 66 and name HN ) (resid 66 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 26 and name HB2 ) (resid 29 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 26 and name HB1 ) (resid 29 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 64 and name HB ) (resid 65 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 14 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 14 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 5 and name HN ) (resid 5 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 4 and name HB ) (resid 5 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 66 and name HA ) (resid 67 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 14 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 14 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 8 and name HN ) (resid 26 and name HA ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 62 and name HN ) (resid 63 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 10 and name HN ) (resid 24 and name HA ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 41 and name HN ) (resid 41 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 8 and name HB2 ) (resid 9 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 14 and name HN ) (resid 14 and name HG ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 13 and name HG1 ) (resid 14 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 92 and name HN ) (resid 92 and name HG12 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 92 and name HN ) (resid 92 and name HG11 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 42 and name HN ) (resid 42 and name HE3 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 8 and name HG ) (resid 9 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 8 and name HN ) (resid 8 and name HG ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 69 and name HN ) (resid 69 and name HG2 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 69 and name HN ) (resid 69 and name HG1 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 69 and name HN ) (resid 74 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 59 and name HN ) (resid 59 and name HG11 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 9 and name HB2 ) (resid 23 and name HN ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 23 and name HN ) (resid 25 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 75 and name HN ) (resid 75 and name HG1 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 7 and name HN ) (resid 7 and name HG1 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 7 and name HN ) (resid 7 and name HG2 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 41 and name HN ) (resid 41 and name HG1 ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 41 and name HN ) (resid 41 and name HG2 ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 29 and name HN ) (resid 71 and name HB ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 55 and name HN ) (resid 55 and name HG2 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 39 and name HN ) (resid 39 and name HG12 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 39 and name HN ) (resid 39 and name HG11 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 6 and name HA ) (resid 6 and name HD21 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 6 and name HA ) (resid 6 and name HD22 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 52 and name HN ) (resid 55 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 52 and name HN ) (resid 55 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 69 and name HG2 ) (resid 70 and name HN ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 69 and name HG1 ) (resid 70 and name HN ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 42 and name HE1 ) (resid 49 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 42 and name HE1 ) (resid 49 and name HA1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 42 and name HE1 ) (resid 49 and name HA2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 42 and name HE1 ) (resid 50 and name HB1 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 42 and name HE1 ) (resid 50 and name HB2 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 12 and name HN ) (resid 20 and name HB ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 72 and name HN ) (resid 72 and name HG1 ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 72 and name HN ) (resid 72 and name HG2 ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 10 and name HN ) (resid 25 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 9 and name HN ) (resid 9 and name HG1 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 66 and name HN ) (resid 74 and name HE# ) 0.000 0.000 7.020 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 13 and name HN ) (resid 90 and name HB ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 13 and name HN ) (resid 13 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 13 and name HG2 ) (resid 14 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 93 and name HN ) (resid 93 and name HG2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 65 and name HG ) (resid 66 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 93 and name HN ) (resid 93 and name HG1 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 88 and name HN ) (resid 88 and name HG1 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 91 and name HN ) (resid 91 and name HG11 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 91 and name HN ) (resid 91 and name HD1# ) 0.000 0.000 6.470 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 14 and name HN ) (resid 14 and name HD2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 57 and name HN ) (resid 92 and name HD1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 92 and name HG2# ) (resid 93 and name HN ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 92 and name HD1# ) (resid 93 and name HN ) 0.000 0.000 5.070 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 91 and name HG2# ) (resid 92 and name HN ) 0.000 0.000 4.360 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 86 and name HN ) (resid 86 and name HG2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 10 and name HG2# ) (resid 11 and name HN ) 0.000 0.000 4.450 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 13 and name HN ) (resid 87 and name HG2# ) 0.000 0.000 6.120 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 10 and name HN ) (resid 10 and name HD1# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 59 and name HG2# ) (resid 89 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 86 and name HG2# ) (resid 87 and name HN ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 30 and name HG2# ) (resid 33 and name HN ) 0.000 0.000 5.780 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 58 and name HN ) (resid 58 and name HD1# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 29 and name HG2# ) (resid 34 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 52 and name HG2# ) (resid 53 and name HN ) 0.000 0.000 5.970 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 71 and name HN ) (resid 71 and name HG1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 59 and name HG2# ) (resid 60 and name HN ) 0.000 0.000 4.050 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 60 and name HN ) (resid 65 and name HD2# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 15 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 30 and name HN ) (resid 30 and name HG2# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 28 and name HN ) (resid 28 and name HB# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 20 and name HG2# ) (resid 21 and name HN ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 4.540 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 39 and name HD1# ) (resid 40 and name HN ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 31 and name HG1# ) (resid 32 and name HN ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 39 and name HN ) (resid 39 and name HG2# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 38 and name HG1# ) (resid 39 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 52 and name HN ) (resid 52 and name HG2# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 39 and name HD1# ) (resid 52 and name HN ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 70 and name HN ) (resid 70 and name HG2# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 59 and name HG2# ) (resid 62 and name HN ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 65 and name HN ) (resid 65 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 20 and name HN ) (resid 20 and name HD1# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 7 and name HE21 ) (resid 24 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 53 and name HG2# ) (resid 67 and name HD21 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 53 and name HG2# ) (resid 67 and name HD22 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 80 and name HD21 ) (resid 81 and name HD2# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 80 and name HD22 ) (resid 81 and name HD2# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 31 and name HN ) (resid 70 and name HG2# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 71 and name HG1# ) (resid 72 and name HN ) 0.000 0.000 5.260 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 10 and name HD1# ) (resid 11 and name HN ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 39 and name HD1# ) (resid 53 and name HN ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 10 and name HB ) (resid 25 and name HE# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 12 and name HE# ) (resid 25 and name HE# ) 0.000 0.000 9.560 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 10 and name HB ) (resid 25 and name HZ ) 0.000 0.000 3.440 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 42 and name HD1 ) (resid 46 and name HB1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 69 and name HB1 ) (resid 74 and name HE# ) 0.000 0.000 6.480 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 69 and name HB2 ) (resid 74 and name HE# ) 0.000 0.000 6.480 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 42 and name HA ) (resid 42 and name HD1 ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 42 and name HB1 ) (resid 42 and name HE3 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 42 and name HA ) (resid 42 and name HE3 ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 65 and name HA ) (resid 74 and name HE# ) 0.000 0.000 7.120 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 14 and name HG ) (resid 42 and name HH2 ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 10 and name HG11 ) (resid 25 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 25 and name HD# ) (resid 29 and name HG2# ) 0.000 0.000 7.040 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 25 and name HE# ) (resid 29 and name HG2# ) 0.000 0.000 7.750 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 65 and name HD2# ) (resid 74 and name HE# ) 0.000 0.000 8.550 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 65 and name HD1# ) (resid 74 and name HE# ) 0.000 0.000 8.550 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 65 and name HD2# ) (resid 74 and name HD# ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 65 and name HD1# ) (resid 74 and name HD# ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 25 and name HE# ) (resid 34 and name HD1# ) 0.000 0.000 8.650 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 10 and name HG2# ) (resid 25 and name HD# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 10 and name HG2# ) (resid 12 and name HE# ) 0.000 0.000 8.210 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 10 and name HG2# ) (resid 12 and name HD# ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 42 and name HZ3 ) (resid 92 and name HD1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 25 and name HZ ) (resid 37 and name HG2# ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 25 and name HE# ) (resid 37 and name HG2# ) 0.000 0.000 6.140 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 1 and name HA ) (resid 1 and name HB# ) 0.000 0.000 2.600 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 1 and name HB# ) (resid 1 and name HG# ) 0.000 0.000 2.450 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 3 and name HA ) (resid 4 and name HG# ) 0.000 0.000 6.790 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 4 and name HG# ) (resid 5 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 5 and name HN ) (resid 5 and name HB# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 6 and name HB# ) (resid 7 and name HN ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 7 and name HN ) (resid 7 and name HB# ) 0.000 0.000 3.340 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 7 and name HB# ) (resid 8 and name HN ) 0.000 0.000 3.390 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 7 and name HE2# ) (resid 24 and name HB# ) 0.000 0.000 6.030 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 8 and name HN ) (resid 8 and name HB# ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 8 and name HN ) (resid 8 and name HD# ) 0.000 0.000 6.860 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 8 and name HB# ) (resid 9 and name HN ) 0.000 0.000 3.810 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 8 and name HB# ) (resid 10 and name HD1# ) 0.000 0.000 5.210 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 8 and name HB# ) (resid 75 and name HD# ) 0.000 0.000 6.720 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 8 and name HB# ) (resid 86 and name HN ) 0.000 0.000 6.160 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 8 and name HD# ) (resid 9 and name HN ) 0.000 0.000 6.080 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 8 and name HD# ) (resid 75 and name HD# ) 0.000 0.000 5.970 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 8 and name HD1# ) (resid 75 and name HD2 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 8 and name HD2# ) (resid 75 and name HD2 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 9 and name HN ) (resid 9 and name HB# ) 0.000 0.000 3.380 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 9 and name HN ) (resid 9 and name HG# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 9 and name HA ) (resid 9 and name HG# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 9 and name HA ) (resid 85 and name HG# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 9 and name HB# ) (resid 10 and name HN ) 0.000 0.000 3.880 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 9 and name HB# ) (resid 22 and name HB# ) 0.000 0.000 3.870 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 9 and name HB2 ) (resid 22 and name HB2 ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 9 and name HB2 ) (resid 22 and name HB1 ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 9 and name HB# ) (resid 23 and name HN ) 0.000 0.000 4.700 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 9 and name HB# ) (resid 85 and name HA ) 0.000 0.000 4.430 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 9 and name HB# ) (resid 85 and name HG# ) 0.000 0.000 4.540 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 9 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 6.080 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 9 and name HG# ) (resid 10 and name HN ) 0.000 0.000 5.880 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 9 and name HG# ) (resid 22 and name HB# ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 9 and name HG# ) (resid 23 and name HA ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 9 and name HG# ) (resid 24 and name HB# ) 0.000 0.000 4.510 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 9 and name HG# ) (resid 85 and name HG# ) 0.000 0.000 6.830 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 9 and name HG1 ) (resid 85 and name HG1# ) 0.000 0.000 8.000 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 9 and name HG1 ) (resid 85 and name HG2# ) 0.000 0.000 8.000 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 10 and name HN ) (resid 10 and name HG1# ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 10 and name HG2# ) (resid 88 and name HB# ) 0.000 0.000 4.830 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 10 and name HG1# ) (resid 11 and name HN ) 0.000 0.000 5.020 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 10 and name HG1# ) (resid 25 and name HD# ) 0.000 0.000 7.110 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 10 and name HG1# ) (resid 86 and name HB ) 0.000 0.000 3.270 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 10 and name HG1# ) (resid 86 and name HG2# ) 0.000 0.000 4.830 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 10 and name HD1# ) (resid 34 and name HD# ) 0.000 0.000 7.580 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 11 and name HN ) (resid 11 and name HB# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 11 and name HN ) (resid 11 and name HG# ) 0.000 0.000 5.700 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 11 and name HN ) (resid 85 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 11 and name HA ) (resid 22 and name HB# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 11 and name HB# ) (resid 12 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 11 and name HB# ) (resid 22 and name HA ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 11 and name HB# ) (resid 22 and name HB# ) 0.000 0.000 6.230 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 11 and name HB# ) (resid 22 and name HG# ) 0.000 0.000 6.040 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 11 and name HB# ) (resid 22 and name HD# ) 0.000 0.000 4.870 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 11 and name HB2 ) (resid 22 and name HD2 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 11 and name HB2 ) (resid 22 and name HD1 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 11 and name HB# ) (resid 87 and name HG2# ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 11 and name HG# ) (resid 12 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 11 and name HG# ) (resid 19 and name HB# ) 0.000 0.000 5.820 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 11 and name HG2 ) (resid 19 and name HB2 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 11 and name HG2 ) (resid 19 and name HB1 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 11 and name HG# ) (resid 87 and name HA ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 11 and name HD# ) (resid 19 and name HB# ) 0.000 0.000 5.270 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 11 and name HD2 ) (resid 19 and name HB2 ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 11 and name HD2 ) (resid 19 and name HB1 ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 11 and name HE# ) (resid 87 and name HG2# ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 12 and name HA ) (resid 90 and name HG# ) 0.000 0.000 7.340 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 12 and name HB# ) (resid 13 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 12 and name HB# ) (resid 20 and name HN ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 12 and name HB# ) (resid 20 and name HB ) 0.000 0.000 4.210 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 12 and name HB# ) (resid 90 and name HG# ) 0.000 0.000 6.150 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 12 and name HB2 ) (resid 90 and name HG1# ) 0.000 0.000 8.000 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 12 and name HB1 ) (resid 90 and name HG1# ) 0.000 0.000 8.000 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 12 and name HD# ) (resid 38 and name HG# ) 0.000 0.000 9.280 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 12 and name HD# ) (resid 88 and name HB# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 12 and name HD# ) (resid 90 and name HG# ) 0.000 0.000 8.230 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 12 and name HE# ) (resid 34 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 12 and name HE# ) (resid 34 and name HD# ) 0.000 0.000 8.020 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 12 and name HE# ) (resid 38 and name HG# ) 0.000 0.000 9.500 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 12 and name HE# ) (resid 58 and name HD# ) 0.000 0.000 7.800 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 12 and name HE# ) (resid 88 and name HB# ) 0.000 0.000 8.140 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 12 and name HZ ) (resid 34 and name HB# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 12 and name HZ ) (resid 34 and name HD# ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 12 and name HZ ) (resid 58 and name HD# ) 0.000 0.000 5.210 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 13 and name HN ) (resid 13 and name HB# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 13 and name HN ) (resid 90 and name HG# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 13 and name HA ) (resid 13 and name HD# ) 0.000 0.000 5.760 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 13 and name HB# ) (resid 87 and name HG2# ) 0.000 0.000 5.470 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 13 and name HB# ) (resid 89 and name HA ) 0.000 0.000 5.180 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 13 and name HG# ) (resid 14 and name HN ) 0.000 0.000 5.070 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 13 and name HD# ) (resid 14 and name HN ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 14 and name HN ) (resid 14 and name HB# ) 0.000 0.000 3.350 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 14 and name HA ) (resid 14 and name HD# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 14 and name HB# ) (resid 15 and name HN ) 0.000 0.000 3.760 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 14 and name HB# ) (resid 16 and name HN ) 0.000 0.000 3.730 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 14 and name HB# ) (resid 17 and name HN ) 0.000 0.000 4.230 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 14 and name HD# ) (resid 15 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 14 and name HD# ) (resid 20 and name HD1# ) 0.000 0.000 7.360 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 14 and name HD# ) (resid 42 and name HE3 ) 0.000 0.000 7.600 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 14 and name HD# ) (resid 42 and name HZ3 ) 0.000 0.000 5.050 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 14 and name HD# ) (resid 42 and name HZ2 ) 0.000 0.000 5.350 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 14 and name HD# ) (resid 42 and name HH2 ) 0.000 0.000 4.810 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 14 and name HD# ) (resid 43 and name HG# ) 0.000 0.000 7.950 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 14 and name HD# ) (resid 43 and name HD# ) 0.000 0.000 8.760 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 14 and name HD# ) (resid 90 and name HN ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 14 and name HD# ) (resid 90 and name HB ) 0.000 0.000 5.680 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 14 and name HD# ) (resid 90 and name HG# ) 0.000 0.000 6.890 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 14 and name HD2# ) (resid 90 and name HG1# ) 0.000 0.000 8.800 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 14 and name HD2# ) (resid 90 and name HG2# ) 0.000 0.000 8.800 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 16 and name HN ) (resid 16 and name HB# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 18 and name HN ) (resid 18 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 18 and name HA ) (resid 18 and name HB# ) 0.000 0.000 2.640 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 18 and name HB# ) (resid 19 and name HN ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 19 and name HN ) (resid 19 and name HB# ) 0.000 0.000 3.380 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 19 and name HB# ) (resid 20 and name HN ) 0.000 0.000 3.690 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 20 and name HN ) (resid 20 and name HG1# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 20 and name HA ) (resid 20 and name HG1# ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 20 and name HG1# ) (resid 21 and name HN ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 20 and name HD1# ) (resid 41 and name HB# ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 20 and name HD1# ) (resid 43 and name HD# ) 0.000 0.000 5.250 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 21 and name HA# ) (resid 22 and name HA ) 0.000 0.000 4.070 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 22 and name HA ) (resid 85 and name HG# ) 0.000 0.000 7.780 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 3.420 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 22 and name HB# ) (resid 85 and name HG# ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 22 and name HG# ) (resid 85 and name HG# ) 0.000 0.000 7.320 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 22 and name HD# ) (resid 23 and name HN ) 0.000 0.000 5.560 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 23 and name HN ) (resid 23 and name HB# ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 23 and name HB# ) (resid 24 and name HN ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 23 and name HB# ) (resid 25 and name HE# ) 0.000 0.000 6.480 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 23 and name HB# ) (resid 25 and name HZ ) 0.000 0.000 4.320 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 23 and name HD# ) (resid 25 and name HZ ) 0.000 0.000 4.860 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 23 and name HE# ) (resid 25 and name HE# ) 0.000 0.000 8.750 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 23 and name HE# ) (resid 25 and name HZ ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 25 and name HB# ) (resid 29 and name HG2# ) 0.000 0.000 6.050 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 25 and name HB# ) (resid 34 and name HD# ) 0.000 0.000 7.800 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 25 and name HB2 ) (resid 34 and name HD2# ) 0.000 0.000 9.450 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 25 and name HB1 ) (resid 34 and name HD2# ) 0.000 0.000 9.450 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 25 and name HD# ) (resid 26 and name HD# ) 0.000 0.000 7.850 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 25 and name HD# ) (resid 34 and name HD# ) 0.000 0.000 9.710 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 25 and name HE# ) (resid 34 and name HD# ) 0.000 0.000 7.730 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 3.790 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 26 and name HB# ) (resid 28 and name HN ) 0.000 0.000 3.360 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 26 and name HB# ) (resid 29 and name HN ) 0.000 0.000 4.130 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 27 and name HB# ) (resid 28 and name HN ) 0.000 0.000 3.910 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 29 and name HN ) (resid 71 and name HG# ) 0.000 0.000 7.470 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 29 and name HB ) (resid 71 and name HG# ) 0.000 0.000 6.230 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 29 and name HG2# ) (resid 34 and name HD# ) 0.000 0.000 7.790 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 30 and name HA ) (resid 71 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 31 and name HN ) (resid 31 and name HG# ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 31 and name HA ) (resid 34 and name HD# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 31 and name HG# ) (resid 32 and name HN ) 0.000 0.000 5.220 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 31 and name HG# ) (resid 34 and name HN ) 0.000 0.000 7.900 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 31 and name HG# ) (resid 34 and name HB# ) 0.000 0.000 6.670 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 31 and name HG# ) (resid 65 and name HA ) 0.000 0.000 7.030 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 31 and name HG# ) (resid 65 and name HB# ) 0.000 0.000 7.760 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 31 and name HG# ) (resid 65 and name HD# ) 0.000 0.000 5.740 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 31 and name HG# ) (resid 67 and name HA ) 0.000 0.000 4.520 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 31 and name HG# ) (resid 69 and name HN ) 0.000 0.000 7.410 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 31 and name HG# ) (resid 70 and name HA ) 0.000 0.000 6.880 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 31 and name HG# ) (resid 71 and name HA ) 0.000 0.000 7.810 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 31 and name HG# ) (resid 74 and name HD# ) 0.000 0.000 9.540 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 31 and name HG# ) (resid 74 and name HE# ) 0.000 0.000 7.690 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 32 and name HN ) (resid 32 and name HB# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 32 and name HB# ) (resid 33 and name HN ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 32 and name HB# ) (resid 33 and name HB# ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 33 and name HA ) (resid 36 and name HB# ) 0.000 0.000 3.440 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 33 and name HB# ) (resid 34 and name HD# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 34 and name HN ) (resid 34 and name HD# ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 34 and name HA ) (resid 34 and name HD# ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 34 and name HB# ) (resid 35 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 34 and name HG ) (resid 58 and name HD# ) 0.000 0.000 4.120 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 34 and name HD# ) (resid 58 and name HB# ) 0.000 0.000 5.500 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 34 and name HD1# ) (resid 58 and name HB2 ) 0.000 0.000 7.340 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 34 and name HD1# ) (resid 58 and name HB1 ) 0.000 0.000 7.340 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 34 and name HD# ) (resid 58 and name HD# ) 0.000 0.000 6.830 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 34 and name HD1# ) (resid 58 and name HD2# ) 0.000 0.000 8.800 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 34 and name HD2# ) (resid 58 and name HD2# ) 0.000 0.000 8.800 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 35 and name HN ) (resid 35 and name HB# ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 35 and name HN ) (resid 35 and name HG# ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 35 and name HN ) (resid 35 and name HD# ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 35 and name HA ) (resid 35 and name HG# ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 35 and name HA ) (resid 35 and name HD# ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 35 and name HA ) (resid 38 and name HG# ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 3.430 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 35 and name HB# ) (resid 38 and name HB ) 0.000 0.000 6.040 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 35 and name HG# ) (resid 36 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 35 and name HG# ) (resid 38 and name HN ) 0.000 0.000 6.160 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 35 and name HG# ) (resid 38 and name HB ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 35 and name HG# ) (resid 38 and name HG# ) 0.000 0.000 4.470 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 35 and name HG2 ) (resid 38 and name HG1# ) 0.000 0.000 5.920 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 35 and name HG2 ) (resid 38 and name HG2# ) 0.000 0.000 5.920 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 35 and name HG# ) (resid 53 and name HB ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 36 and name HN ) (resid 36 and name HB# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 36 and name HN ) (resid 36 and name HG# ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 36 and name HN ) (resid 53 and name HG# ) 0.000 0.000 6.230 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 36 and name HA ) (resid 36 and name HG# ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 36 and name HA ) (resid 39 and name HG1# ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 36 and name HA ) (resid 53 and name HG# ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 36 and name HG# ) (resid 39 and name HG1# ) 0.000 0.000 6.750 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 36 and name HG# ) (resid 53 and name HG# ) 0.000 0.000 5.850 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 36 and name HG2 ) (resid 53 and name HG1# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 36 and name HG1 ) (resid 53 and name HG1# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 37 and name HG2# ) (resid 41 and name HG# ) 0.000 0.000 4.450 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 38 and name HN ) (resid 38 and name HG# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 38 and name HB ) (resid 58 and name HD# ) 0.000 0.000 5.900 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 38 and name HG# ) (resid 39 and name HA ) 0.000 0.000 6.600 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 38 and name HG# ) (resid 42 and name HE3 ) 0.000 0.000 4.790 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 38 and name HG# ) (resid 42 and name HZ3 ) 0.000 0.000 6.140 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 38 and name HG# ) (resid 58 and name HD# ) 0.000 0.000 8.270 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 39 and name HA ) (resid 39 and name HG1# ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HB# ) 0.000 0.000 6.880 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 39 and name HD1# ) (resid 53 and name HG# ) 0.000 0.000 7.470 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 40 and name HN ) (resid 40 and name HB# ) 0.000 0.000 3.590 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 40 and name HA ) (resid 40 and name HB# ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 40 and name HB# ) (resid 41 and name HN ) 0.000 0.000 3.930 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 41 and name HN ) (resid 41 and name HG# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 41 and name HA ) (resid 41 and name HG# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 42 and name HD1 ) (resid 46 and name HB# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 42 and name HE1 ) (resid 46 and name HB# ) 0.000 0.000 4.650 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 42 and name HE1 ) (resid 46 and name HG# ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 42 and name HE1 ) (resid 49 and name HA# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 42 and name HE1 ) (resid 50 and name HB# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 42 and name HE1 ) (resid 50 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 42 and name HZ3 ) (resid 90 and name HG# ) 0.000 0.000 6.360 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 42 and name HH2 ) (resid 90 and name HG# ) 0.000 0.000 6.790 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 42 and name HH2 ) (resid 92 and name HG1# ) 0.000 0.000 5.400 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 43 and name HB# ) (resid 44 and name HN ) 0.000 0.000 3.810 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 43 and name HB# ) (resid 45 and name HN ) 0.000 0.000 3.800 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 44 and name HN ) (resid 44 and name HB# ) 0.000 0.000 3.430 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 44 and name HN ) (resid 44 and name HG# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 44 and name HN ) (resid 44 and name HD# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 44 and name HA ) (resid 44 and name HB# ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 44 and name HA ) (resid 44 and name HG# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 44 and name HA ) (resid 44 and name HD# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 44 and name HB# ) (resid 45 and name HN ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 44 and name HG# ) (resid 45 and name HN ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 45 and name HN ) (resid 45 and name HB# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 45 and name HN ) (resid 45 and name HG# ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 45 and name HA ) (resid 45 and name HB# ) 0.000 0.000 2.720 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 46 and name HN ) (resid 46 and name HB# ) 0.000 0.000 2.940 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 46 and name HN ) (resid 46 and name HG# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 46 and name HB# ) (resid 47 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 47 and name HN ) (resid 47 and name HB# ) 0.000 0.000 3.280 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 47 and name HN ) (resid 47 and name HG# ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 47 and name HA ) (resid 47 and name HG# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 47 and name HB# ) (resid 48 and name HN ) 0.000 0.000 3.600 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 47 and name HG# ) (resid 48 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 50 and name HB# ) (resid 92 and name HG2# ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 50 and name HB# ) (resid 92 and name HD1# ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 50 and name HD# ) (resid 92 and name HD1# ) 0.000 0.000 5.720 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 51 and name HN ) (resid 51 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 51 and name HN ) (resid 51 and name HG# ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 51 and name HN ) (resid 51 and name HD# ) 0.000 0.000 5.700 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 51 and name HN ) (resid 56 and name HG# ) 0.000 0.000 8.060 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 51 and name HA ) (resid 51 and name HG# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 51 and name HA ) (resid 51 and name HD# ) 0.000 0.000 4.120 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 51 and name HB# ) (resid 52 and name HN ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 51 and name HB# ) (resid 52 and name HG2# ) 0.000 0.000 5.270 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 51 and name HG# ) (resid 52 and name HN ) 0.000 0.000 6.010 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 52 and name HN ) (resid 55 and name HG# ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 52 and name HN ) (resid 56 and name HG# ) 0.000 0.000 6.850 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 52 and name HB ) (resid 53 and name HG# ) 0.000 0.000 6.510 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 53 and name HN ) (resid 53 and name HG# ) 0.000 0.000 4.050 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 53 and name HA ) (resid 56 and name HG# ) 0.000 0.000 6.130 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 53 and name HG# ) (resid 54 and name HN ) 0.000 0.000 6.010 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 53 and name HG# ) (resid 67 and name HD2# ) 0.000 0.000 7.630 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 53 and name HG1# ) (resid 67 and name HD21 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 53 and name HG1# ) (resid 67 and name HD22 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 54 and name HN ) (resid 54 and name HB# ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 54 and name HN ) (resid 55 and name HG# ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 54 and name HA ) (resid 54 and name HB# ) 0.000 0.000 2.660 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 54 and name HB# ) (resid 55 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 55 and name HN ) (resid 55 and name HB# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 55 and name HN ) (resid 55 and name HG# ) 0.000 0.000 3.800 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 55 and name HN ) (resid 56 and name HG# ) 0.000 0.000 7.900 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 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 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 56 and name HG# ) (resid 57 and name HN ) 0.000 0.000 6.170 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 57 and name HN ) (resid 57 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 57 and name HN ) (resid 57 and name HG# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 57 and name HB# ) (resid 91 and name HB ) 0.000 0.000 3.040 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 57 and name HG# ) (resid 58 and name HN ) 0.000 0.000 5.950 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 58 and name HN ) (resid 58 and name HB# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 58 and name HN ) (resid 58 and name HD# ) 0.000 0.000 5.620 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 58 and name HA ) (resid 58 and name HD# ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 58 and name HB# ) (resid 59 and name HN ) 0.000 0.000 4.740 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 58 and name HD# ) (resid 59 and name HN ) 0.000 0.000 6.610 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 58 and name HD# ) (resid 65 and name HD# ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 58 and name HD1# ) (resid 65 and name HD1# ) 0.000 0.000 10.420 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 58 and name HD1# ) (resid 65 and name HD2# ) 0.000 0.000 10.420 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 58 and name HD# ) (resid 91 and name HN ) 0.000 0.000 7.010 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 59 and name HN ) (resid 59 and name HG1# ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 59 and name HN ) (resid 89 and name HB# ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 59 and name HA ) (resid 65 and name HD# ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 59 and name HB ) (resid 89 and name HB# ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 59 and name HG2# ) (resid 62 and name HA# ) 0.000 0.000 4.490 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 59 and name HG1# ) (resid 60 and name HN ) 0.000 0.000 5.570 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 59 and name HG1# ) (resid 64 and name HA ) 0.000 0.000 3.280 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 59 and name HG1# ) (resid 89 and name HB# ) 0.000 0.000 6.300 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 59 and name HG12 ) (resid 89 and name HB2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 59 and name HG12 ) (resid 89 and name HB1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 59 and name HD1# ) (resid 89 and name HB# ) 0.000 0.000 5.890 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 60 and name HB# ) (resid 65 and name HD# ) 0.000 0.000 4.390 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 60 and name HB# ) (resid 88 and name HB# ) 0.000 0.000 5.860 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 60 and name HB2 ) (resid 88 and name HB2 ) 0.000 0.000 7.130 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 60 and name HB1 ) (resid 88 and name HB2 ) 0.000 0.000 7.130 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 60 and name HB# ) (resid 88 and name HG# ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 60 and name HB2 ) (resid 88 and name HG2 ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 60 and name HB1 ) (resid 88 and name HG2 ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 63 and name HN ) (resid 63 and name HB# ) 0.000 0.000 3.100 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 63 and name HN ) (resid 63 and name HG# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 63 and name HA ) (resid 63 and name HG# ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 63 and name HA ) (resid 64 and name HG# ) 0.000 0.000 6.510 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 63 and name HB# ) (resid 64 and name HN ) 0.000 0.000 4.120 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 63 and name HB# ) (resid 65 and name HD# ) 0.000 0.000 7.490 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 63 and name HG# ) (resid 64 and name HN ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 64 and name HN ) (resid 64 and name HG# ) 0.000 0.000 4.060 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 64 and name HA ) (resid 65 and name HD# ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 64 and name HG# ) (resid 65 and name HN ) 0.000 0.000 6.100 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 65 and name HN ) (resid 65 and name HD# ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 65 and name HA ) (resid 65 and name HD# ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 65 and name HB# ) (resid 66 and name HN ) 0.000 0.000 4.710 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 65 and name HD# ) (resid 66 and name HN ) 0.000 0.000 7.140 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 65 and name HD# ) (resid 74 and name HD# ) 0.000 0.000 7.940 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 65 and name HD# ) (resid 74 and name HE# ) 0.000 0.000 8.160 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 66 and name HN ) (resid 66 and name HB# ) 0.000 0.000 3.470 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 66 and name HA ) (resid 66 and name HG# ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 67 and name HB# ) (resid 68 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 68 and name HN ) (resid 68 and name HB# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 69 and name HN ) (resid 69 and name HB# ) 0.000 0.000 3.340 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 69 and name HN ) (resid 69 and name HG# ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 69 and name HA ) (resid 69 and name HE# ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 69 and name HA ) (resid 73 and name HB# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 3.540 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 69 and name HB# ) (resid 74 and name HE# ) 0.000 0.000 6.260 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 69 and name HG# ) (resid 73 and name HB# ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 69 and name HG2 ) (resid 73 and name HB2 ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 69 and name HG2 ) (resid 73 and name HB1 ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 71 and name HN ) (resid 71 and name HG# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 4.960 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 72 and name HN ) (resid 72 and name HB# ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 72 and name HN ) (resid 72 and name HG# ) 0.000 0.000 4.810 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 72 and name HA ) (resid 72 and name HG# ) 0.000 0.000 3.440 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 72 and name HA ) (resid 75 and name HG# ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 72 and name HA ) (resid 75 and name HD# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 72 and name HB# ) (resid 73 and name HN ) 0.000 0.000 4.430 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 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 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 74 and name HN ) (resid 75 and name HD# ) 0.000 0.000 6.010 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 75 and name HN ) (resid 75 and name HB# ) 0.000 0.000 3.090 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 75 and name HN ) (resid 75 and name HG# ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 75 and name HN ) (resid 75 and name HD# ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 75 and name HA ) (resid 75 and name HG# ) 0.000 0.000 4.000 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 75 and name HA ) (resid 75 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 75 and name HB# ) (resid 76 and name HN ) 0.000 0.000 4.190 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 76 and name HB# ) (resid 78 and name HG# ) 0.000 0.000 7.010 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 77 and name HG# ) (resid 78 and name HN ) 0.000 0.000 5.260 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 77 and name HD# ) (resid 78 and name HN ) 0.000 0.000 5.010 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 78 and name HN ) (resid 78 and name HG# ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 78 and name HG# ) (resid 79 and name HN ) 0.000 0.000 6.970 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 78 and name HG# ) (resid 79 and name HA ) 0.000 0.000 6.320 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 78 and name HG# ) (resid 79 and name HB# ) 0.000 0.000 7.510 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 79 and name HN ) (resid 79 and name HB# ) 0.000 0.000 3.780 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 79 and name HB# ) (resid 80 and name HN ) 0.000 0.000 4.240 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 80 and name HN ) (resid 80 and name HB# ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 80 and name HD2# ) (resid 81 and name HD# ) 0.000 0.000 8.050 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 80 and name HD21 ) (resid 81 and name HD1# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 80 and name HD22 ) (resid 81 and name HD1# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 3 atoms have been selected out of 4805 NOE>assign (resid 81 and name HN ) (resid 81 and name HD# ) 0.000 0.000 7.730 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 81 and name HA ) (resid 81 and name HB# ) 0.000 0.000 2.660 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 81 and name HB# ) (resid 82 and name HN ) 0.000 0.000 3.250 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 81 and name HD# ) (resid 82 and name HN ) 0.000 0.000 7.940 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 85 and name HN ) (resid 85 and name HG# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 NOE>assign (resid 85 and name HG# ) (resid 86 and name HN ) 0.000 0.000 4.380 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 85 and name HG# ) (resid 86 and name HB ) 0.000 0.000 6.010 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 88 and name HN ) (resid 88 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 88 and name HA ) (resid 88 and name HG# ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 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 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 89 and name HB# ) (resid 90 and name HN ) 0.000 0.000 3.980 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 90 and name HN ) (resid 91 and name HG1# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 91 and name HN ) (resid 91 and name HG1# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 92 and name HN ) (resid 92 and name HG1# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 92 and name HA ) (resid 93 and name HB# ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 93 and name HN ) (resid 93 and name HB# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 93 and name HN ) (resid 93 and name HG# ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 93 and name HB# ) (resid 94 and name HN ) 0.000 0.000 3.900 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 94 and name HA ) (resid 95 and name HD# ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 94 and name HB# ) (resid 95 and name HD# ) 0.000 0.000 4.210 SELRPN: 3 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 96 and name HG# ) (resid 97 and name HN ) 0.000 0.000 6.970 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 97 and name HN ) (resid 98 and name HB# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 98 and name HN ) (resid 98 and name HG# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 98 and name HB# ) (resid 99 and name HN ) 0.000 0.000 3.990 SELRPN: 2 atoms have been selected out of 4805 SELRPN: 1 atoms have been selected out of 4805 NOE>assign (resid 99 and name HN ) (resid 99 and name HB# ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 99 and name HA ) (resid 99 and name HB# ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 100 and name HN ) (resid 100 and name HB# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 NOE>assign (resid 100 and name HN ) (resid 100 and name HG# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 4805 SELRPN: 2 atoms have been selected out of 4805 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/lytle/at3g01050/valid/c168c2/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -112 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -102 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 134 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -137 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -107 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -25 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 84 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 14 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -102 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 146 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -139 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 155 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -124 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 139 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -134 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 147 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -105 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -124 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 145 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -28 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -91 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 4 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -74 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 134 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -37 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -46 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -84 30 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 134 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -40 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -75 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -12 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -105 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 161 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -28 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -117 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -105 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 125 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -110 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 136 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -122 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -118 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 140 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -93 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 126 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -32 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -95 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 154 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -103 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 162 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -92 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -18 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -91 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 149 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -88.95 22.75 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 130.25 23.45 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -106 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -104 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -110 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -109 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 131 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -103 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -122 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 135 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -117 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -104 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 116 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -114 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 125 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 -82 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4805 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4805 force-constant= 1 135 21 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3219 atoms have been selected out of 4805 SELRPN: 3219 atoms have been selected out of 4805 SELRPN: 3219 atoms have been selected out of 4805 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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: 1586 atoms have been selected out of 4805 SELRPN: 1586 atoms have been selected out of 4805 SELRPN: 1586 atoms have been selected out of 4805 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 1586 atoms have been selected out of 4805 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9657 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12214 exclusions, 4145 interactions(1-4) and 8069 GB exclusions NBONDS: found 454272 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-9014.190 grad(E)=15.781 E(BOND)=234.656 E(ANGL)=194.716 | | E(DIHE)=723.710 E(IMPR)=3.424 E(VDW )=869.506 E(ELEC)=-11060.122 | | E(HARM)=0.000 E(CDIH)=0.234 E(NCS )=0.000 E(NOE )=19.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-9101.802 grad(E)=14.631 E(BOND)=239.675 E(ANGL)=201.935 | | E(DIHE)=723.710 E(IMPR)=3.424 E(VDW )=860.877 E(ELEC)=-11151.343 | | E(HARM)=0.000 E(CDIH)=0.234 E(NCS )=0.000 E(NOE )=19.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-9216.786 grad(E)=14.277 E(BOND)=318.575 E(ANGL)=312.874 | | E(DIHE)=723.710 E(IMPR)=3.424 E(VDW )=835.742 E(ELEC)=-11431.032 | | E(HARM)=0.000 E(CDIH)=0.234 E(NCS )=0.000 E(NOE )=19.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-9365.907 grad(E)=13.411 E(BOND)=432.104 E(ANGL)=243.492 | | E(DIHE)=723.710 E(IMPR)=3.424 E(VDW )=815.118 E(ELEC)=-11603.675 | | E(HARM)=0.000 E(CDIH)=0.234 E(NCS )=0.000 E(NOE )=19.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-9427.228 grad(E)=13.669 E(BOND)=634.836 E(ANGL)=202.716 | | E(DIHE)=723.710 E(IMPR)=3.424 E(VDW )=793.299 E(ELEC)=-11805.134 | | E(HARM)=0.000 E(CDIH)=0.234 E(NCS )=0.000 E(NOE )=19.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9633.024 grad(E)=13.373 E(BOND)=670.036 E(ANGL)=205.256 | | E(DIHE)=723.710 E(IMPR)=3.424 E(VDW )=792.491 E(ELEC)=-12047.862 | | E(HARM)=0.000 E(CDIH)=0.234 E(NCS )=0.000 E(NOE )=19.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9773.377 grad(E)=14.753 E(BOND)=952.105 E(ANGL)=226.186 | | E(DIHE)=723.710 E(IMPR)=3.424 E(VDW )=805.121 E(ELEC)=-12503.842 | | E(HARM)=0.000 E(CDIH)=0.234 E(NCS )=0.000 E(NOE )=19.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-10108.882 grad(E)=16.820 E(BOND)=829.562 E(ANGL)=277.531 | | E(DIHE)=723.710 E(IMPR)=3.424 E(VDW )=848.135 E(ELEC)=-12811.164 | | E(HARM)=0.000 E(CDIH)=0.234 E(NCS )=0.000 E(NOE )=19.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-10109.120 grad(E)=16.640 E(BOND)=829.445 E(ANGL)=271.418 | | E(DIHE)=723.710 E(IMPR)=3.424 E(VDW )=846.269 E(ELEC)=-12803.305 | | E(HARM)=0.000 E(CDIH)=0.234 E(NCS )=0.000 E(NOE )=19.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-10474.584 grad(E)=15.040 E(BOND)=799.263 E(ANGL)=262.824 | | E(DIHE)=723.710 E(IMPR)=3.424 E(VDW )=892.606 E(ELEC)=-13176.330 | | E(HARM)=0.000 E(CDIH)=0.234 E(NCS )=0.000 E(NOE )=19.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10475.284 grad(E)=14.864 E(BOND)=795.443 E(ANGL)=254.019 | | E(DIHE)=723.710 E(IMPR)=3.424 E(VDW )=889.508 E(ELEC)=-13161.307 | | E(HARM)=0.000 E(CDIH)=0.234 E(NCS )=0.000 E(NOE )=19.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-10614.676 grad(E)=13.889 E(BOND)=569.173 E(ANGL)=235.415 | | E(DIHE)=723.710 E(IMPR)=3.424 E(VDW )=882.936 E(ELEC)=-13049.254 | | E(HARM)=0.000 E(CDIH)=0.234 E(NCS )=0.000 E(NOE )=19.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-10619.425 grad(E)=13.459 E(BOND)=594.128 E(ANGL)=222.349 | | E(DIHE)=723.710 E(IMPR)=3.424 E(VDW )=883.663 E(ELEC)=-13066.619 | | E(HARM)=0.000 E(CDIH)=0.234 E(NCS )=0.000 E(NOE )=19.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-10685.189 grad(E)=13.052 E(BOND)=511.379 E(ANGL)=205.513 | | E(DIHE)=723.710 E(IMPR)=3.424 E(VDW )=881.093 E(ELEC)=-13030.228 | | E(HARM)=0.000 E(CDIH)=0.234 E(NCS )=0.000 E(NOE )=19.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-10698.156 grad(E)=13.313 E(BOND)=470.807 E(ANGL)=209.694 | | E(DIHE)=723.710 E(IMPR)=3.424 E(VDW )=879.743 E(ELEC)=-13005.454 | | E(HARM)=0.000 E(CDIH)=0.234 E(NCS )=0.000 E(NOE )=19.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10751.507 grad(E)=13.484 E(BOND)=411.098 E(ANGL)=275.401 | | E(DIHE)=723.710 E(IMPR)=3.424 E(VDW )=867.613 E(ELEC)=-13052.674 | | E(HARM)=0.000 E(CDIH)=0.234 E(NCS )=0.000 E(NOE )=19.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-10752.829 grad(E)=13.288 E(BOND)=417.547 E(ANGL)=259.816 | | E(DIHE)=723.710 E(IMPR)=3.424 E(VDW )=869.064 E(ELEC)=-13046.309 | | E(HARM)=0.000 E(CDIH)=0.234 E(NCS )=0.000 E(NOE )=19.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10837.103 grad(E)=13.161 E(BOND)=376.985 E(ANGL)=254.486 | | E(DIHE)=723.710 E(IMPR)=3.424 E(VDW )=862.426 E(ELEC)=-13078.054 | | E(HARM)=0.000 E(CDIH)=0.234 E(NCS )=0.000 E(NOE )=19.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-10919.943 grad(E)=13.935 E(BOND)=375.214 E(ANGL)=252.085 | | E(DIHE)=723.710 E(IMPR)=3.424 E(VDW )=858.318 E(ELEC)=-13152.614 | | E(HARM)=0.000 E(CDIH)=0.234 E(NCS )=0.000 E(NOE )=19.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-11123.616 grad(E)=14.025 E(BOND)=484.625 E(ANGL)=229.725 | | E(DIHE)=723.710 E(IMPR)=3.424 E(VDW )=837.333 E(ELEC)=-13422.353 | | E(HARM)=0.000 E(CDIH)=0.234 E(NCS )=0.000 E(NOE )=19.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-11133.823 grad(E)=14.569 E(BOND)=538.050 E(ANGL)=243.898 | | E(DIHE)=723.710 E(IMPR)=3.424 E(VDW )=836.501 E(ELEC)=-13499.327 | | E(HARM)=0.000 E(CDIH)=0.234 E(NCS )=0.000 E(NOE )=19.686 | | 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 454446 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-11150.239 grad(E)=15.313 E(BOND)=909.048 E(ANGL)=282.654 | | E(DIHE)=723.710 E(IMPR)=3.424 E(VDW )=817.050 E(ELEC)=-13906.045 | | E(HARM)=0.000 E(CDIH)=0.234 E(NCS )=0.000 E(NOE )=19.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-11246.324 grad(E)=13.110 E(BOND)=686.476 E(ANGL)=210.171 | | E(DIHE)=723.710 E(IMPR)=3.424 E(VDW )=822.160 E(ELEC)=-13712.185 | | E(HARM)=0.000 E(CDIH)=0.234 E(NCS )=0.000 E(NOE )=19.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-11282.466 grad(E)=12.959 E(BOND)=633.289 E(ANGL)=207.284 | | E(DIHE)=723.710 E(IMPR)=3.424 E(VDW )=820.054 E(ELEC)=-13690.146 | | E(HARM)=0.000 E(CDIH)=0.234 E(NCS )=0.000 E(NOE )=19.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-11312.784 grad(E)=13.267 E(BOND)=558.655 E(ANGL)=210.310 | | E(DIHE)=723.710 E(IMPR)=3.424 E(VDW )=816.488 E(ELEC)=-13645.290 | | E(HARM)=0.000 E(CDIH)=0.234 E(NCS )=0.000 E(NOE )=19.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-11354.356 grad(E)=13.802 E(BOND)=515.104 E(ANGL)=261.420 | | E(DIHE)=723.710 E(IMPR)=3.424 E(VDW )=829.683 E(ELEC)=-13707.617 | | E(HARM)=0.000 E(CDIH)=0.234 E(NCS )=0.000 E(NOE )=19.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-11361.817 grad(E)=13.251 E(BOND)=523.231 E(ANGL)=232.755 | | E(DIHE)=723.710 E(IMPR)=3.424 E(VDW )=825.434 E(ELEC)=-13690.291 | | E(HARM)=0.000 E(CDIH)=0.234 E(NCS )=0.000 E(NOE )=19.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-11418.050 grad(E)=13.262 E(BOND)=503.190 E(ANGL)=245.315 | | E(DIHE)=723.710 E(IMPR)=3.424 E(VDW )=846.153 E(ELEC)=-13759.762 | | E(HARM)=0.000 E(CDIH)=0.234 E(NCS )=0.000 E(NOE )=19.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-11427.714 grad(E)=13.574 E(BOND)=506.851 E(ANGL)=261.176 | | E(DIHE)=723.710 E(IMPR)=3.424 E(VDW )=863.067 E(ELEC)=-13805.862 | | E(HARM)=0.000 E(CDIH)=0.234 E(NCS )=0.000 E(NOE )=19.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-11472.428 grad(E)=13.393 E(BOND)=470.622 E(ANGL)=217.843 | | E(DIHE)=723.710 E(IMPR)=3.424 E(VDW )=878.713 E(ELEC)=-13786.659 | | E(HARM)=0.000 E(CDIH)=0.234 E(NCS )=0.000 E(NOE )=19.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-11476.902 grad(E)=13.064 E(BOND)=476.551 E(ANGL)=215.875 | | E(DIHE)=723.710 E(IMPR)=3.424 E(VDW )=874.742 E(ELEC)=-13791.124 | | E(HARM)=0.000 E(CDIH)=0.234 E(NCS )=0.000 E(NOE )=19.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-11513.435 grad(E)=12.947 E(BOND)=483.334 E(ANGL)=212.657 | | E(DIHE)=723.710 E(IMPR)=3.424 E(VDW )=879.737 E(ELEC)=-13836.217 | | E(HARM)=0.000 E(CDIH)=0.234 E(NCS )=0.000 E(NOE )=19.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0014 ----------------------- | Etotal =-11574.435 grad(E)=13.514 E(BOND)=563.929 E(ANGL)=234.002 | | E(DIHE)=723.710 E(IMPR)=3.424 E(VDW )=907.999 E(ELEC)=-14027.419 | | E(HARM)=0.000 E(CDIH)=0.234 E(NCS )=0.000 E(NOE )=19.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0008 ----------------------- | Etotal =-11619.840 grad(E)=14.175 E(BOND)=700.739 E(ANGL)=245.420 | | E(DIHE)=723.710 E(IMPR)=3.424 E(VDW )=936.642 E(ELEC)=-14249.695 | | E(HARM)=0.000 E(CDIH)=0.234 E(NCS )=0.000 E(NOE )=19.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0003 ----------------------- | Etotal =-11638.775 grad(E)=13.301 E(BOND)=636.088 E(ANGL)=222.599 | | E(DIHE)=723.710 E(IMPR)=3.424 E(VDW )=923.403 E(ELEC)=-14167.919 | | E(HARM)=0.000 E(CDIH)=0.234 E(NCS )=0.000 E(NOE )=19.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-11724.942 grad(E)=12.993 E(BOND)=573.670 E(ANGL)=211.917 | | E(DIHE)=723.710 E(IMPR)=3.424 E(VDW )=937.618 E(ELEC)=-14195.201 | | E(HARM)=0.000 E(CDIH)=0.234 E(NCS )=0.000 E(NOE )=19.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0007 ----------------------- | Etotal =-11768.670 grad(E)=13.347 E(BOND)=539.635 E(ANGL)=213.632 | | E(DIHE)=723.710 E(IMPR)=3.424 E(VDW )=964.574 E(ELEC)=-14233.565 | | E(HARM)=0.000 E(CDIH)=0.234 E(NCS )=0.000 E(NOE )=19.686 | | 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 454953 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0010 ----------------------- | Etotal =-11767.528 grad(E)=15.365 E(BOND)=538.615 E(ANGL)=371.019 | | E(DIHE)=723.710 E(IMPR)=3.424 E(VDW )=993.909 E(ELEC)=-14418.125 | | E(HARM)=0.000 E(CDIH)=0.234 E(NCS )=0.000 E(NOE )=19.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-11837.058 grad(E)=13.134 E(BOND)=522.802 E(ANGL)=244.261 | | E(DIHE)=723.710 E(IMPR)=3.424 E(VDW )=975.353 E(ELEC)=-14326.528 | | E(HARM)=0.000 E(CDIH)=0.234 E(NCS )=0.000 E(NOE )=19.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-11884.261 grad(E)=12.890 E(BOND)=475.825 E(ANGL)=226.556 | | E(DIHE)=723.710 E(IMPR)=3.424 E(VDW )=981.165 E(ELEC)=-14314.862 | | E(HARM)=0.000 E(CDIH)=0.234 E(NCS )=0.000 E(NOE )=19.686 | | 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 | ------------------------------------------------------------------------------- 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 4805 X-PLOR> vector do (refx=x) (all) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (refy=y) (all) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (refz=z) (all) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1852 atoms have been selected out of 4805 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4805 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4805 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4805 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4805 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4805 SELRPN: 0 atoms have been selected out of 4805 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14415 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12214 exclusions, 4145 interactions(1-4) and 8069 GB exclusions NBONDS: found 454932 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 =-11884.261 grad(E)=12.890 E(BOND)=475.825 E(ANGL)=226.556 | | E(DIHE)=723.710 E(IMPR)=3.424 E(VDW )=981.165 E(ELEC)=-14314.862 | | E(HARM)=0.000 E(CDIH)=0.234 E(NCS )=0.000 E(NOE )=19.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11864.776 grad(E)=12.608 E(BOND)=465.679 E(ANGL)=225.337 | | E(DIHE)=723.648 E(IMPR)=35.677 E(VDW )=980.195 E(ELEC)=-14315.182 | | E(HARM)=0.000 E(CDIH)=0.229 E(NCS )=0.000 E(NOE )=19.640 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11885.547 grad(E)=12.856 E(BOND)=474.798 E(ANGL)=226.434 | | E(DIHE)=723.704 E(IMPR)=3.428 E(VDW )=981.068 E(ELEC)=-14314.894 | | E(HARM)=0.000 E(CDIH)=0.233 E(NCS )=0.000 E(NOE )=19.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-11859.122 grad(E)=12.757 E(BOND)=470.206 E(ANGL)=225.884 | | E(DIHE)=723.676 E(IMPR)=35.626 E(VDW )=980.631 E(ELEC)=-14315.038 | | E(HARM)=0.000 E(CDIH)=0.231 E(NCS )=0.000 E(NOE )=19.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-11885.807 grad(E)=12.850 E(BOND)=474.590 E(ANGL)=226.409 | | E(DIHE)=723.703 E(IMPR)=3.429 E(VDW )=981.048 E(ELEC)=-14314.900 | | E(HARM)=0.000 E(CDIH)=0.233 E(NCS )=0.000 E(NOE )=19.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-11856.398 grad(E)=12.828 E(BOND)=472.391 E(ANGL)=226.146 | | E(DIHE)=723.690 E(IMPR)=35.602 E(VDW )=980.840 E(ELEC)=-14314.969 | | E(HARM)=0.000 E(CDIH)=0.232 E(NCS )=0.000 E(NOE )=19.671 | | 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= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-11885.866 grad(E)=12.848 E(BOND)=474.543 E(ANGL)=226.404 | | E(DIHE)=723.703 E(IMPR)=3.429 E(VDW )=981.044 E(ELEC)=-14314.902 | | E(HARM)=0.000 E(CDIH)=0.233 E(NCS )=0.000 E(NOE )=19.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-11887.215 grad(E)=12.813 E(BOND)=473.465 E(ANGL)=226.275 | | E(DIHE)=723.696 E(IMPR)=3.434 E(VDW )=980.942 E(ELEC)=-14314.936 | | E(HARM)=0.000 E(CDIH)=0.232 E(NCS )=0.000 E(NOE )=19.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11887.888 grad(E)=12.795 E(BOND)=472.928 E(ANGL)=226.211 | | E(DIHE)=723.693 E(IMPR)=3.437 E(VDW )=980.891 E(ELEC)=-14314.952 | | E(HARM)=0.000 E(CDIH)=0.232 E(NCS )=0.000 E(NOE )=19.673 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-11888.225 grad(E)=12.787 E(BOND)=472.659 E(ANGL)=226.178 | | E(DIHE)=723.691 E(IMPR)=3.438 E(VDW )=980.865 E(ELEC)=-14314.961 | | E(HARM)=0.000 E(CDIH)=0.232 E(NCS )=0.000 E(NOE )=19.672 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11888.393 grad(E)=12.782 E(BOND)=472.525 E(ANGL)=226.162 | | E(DIHE)=723.690 E(IMPR)=3.438 E(VDW )=980.853 E(ELEC)=-14314.965 | | E(HARM)=0.000 E(CDIH)=0.232 E(NCS )=0.000 E(NOE )=19.671 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-11888.477 grad(E)=12.780 E(BOND)=472.458 E(ANGL)=226.154 | | E(DIHE)=723.690 E(IMPR)=3.439 E(VDW )=980.846 E(ELEC)=-14314.967 | | E(HARM)=0.000 E(CDIH)=0.232 E(NCS )=0.000 E(NOE )=19.671 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-11888.519 grad(E)=12.779 E(BOND)=472.425 E(ANGL)=226.150 | | E(DIHE)=723.690 E(IMPR)=3.439 E(VDW )=980.843 E(ELEC)=-14314.968 | | E(HARM)=0.000 E(CDIH)=0.232 E(NCS )=0.000 E(NOE )=19.671 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-11856.377 grad(E)=12.828 E(BOND)=472.408 E(ANGL)=226.148 | | E(DIHE)=723.690 E(IMPR)=35.601 E(VDW )=980.841 E(ELEC)=-14314.969 | | E(HARM)=0.000 E(CDIH)=0.232 E(NCS )=0.000 E(NOE )=19.671 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-11888.519 grad(E)=12.779 E(BOND)=472.425 E(ANGL)=226.150 | | E(DIHE)=723.690 E(IMPR)=3.439 E(VDW )=980.843 E(ELEC)=-14314.968 | | E(HARM)=0.000 E(CDIH)=0.232 E(NCS )=0.000 E(NOE )=19.671 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-11888.529 grad(E)=12.779 E(BOND)=472.416 E(ANGL)=226.149 | | E(DIHE)=723.690 E(IMPR)=3.439 E(VDW )=980.842 E(ELEC)=-14314.968 | | E(HARM)=0.000 E(CDIH)=0.232 E(NCS )=0.000 E(NOE )=19.671 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-11856.372 grad(E)=12.828 E(BOND)=472.412 E(ANGL)=226.149 | | E(DIHE)=723.690 E(IMPR)=35.601 E(VDW )=980.842 E(ELEC)=-14314.969 | | E(HARM)=0.000 E(CDIH)=0.232 E(NCS )=0.000 E(NOE )=19.671 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-11888.529 grad(E)=12.779 E(BOND)=472.416 E(ANGL)=226.149 | | E(DIHE)=723.690 E(IMPR)=3.439 E(VDW )=980.842 E(ELEC)=-14314.968 | | E(HARM)=0.000 E(CDIH)=0.232 E(NCS )=0.000 E(NOE )=19.671 | | 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= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-11856.369 grad(E)=12.828 E(BOND)=472.414 E(ANGL)=226.149 | | E(DIHE)=723.690 E(IMPR)=35.601 E(VDW )=980.842 E(ELEC)=-14314.968 | | E(HARM)=0.000 E(CDIH)=0.232 E(NCS )=0.000 E(NOE )=19.671 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-11888.529 grad(E)=12.779 E(BOND)=472.416 E(ANGL)=226.149 | | E(DIHE)=723.690 E(IMPR)=3.439 E(VDW )=980.842 E(ELEC)=-14314.968 | | E(HARM)=0.000 E(CDIH)=0.232 E(NCS )=0.000 E(NOE )=19.671 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-11856.368 grad(E)=12.828 E(BOND)=472.415 E(ANGL)=226.149 | | E(DIHE)=723.690 E(IMPR)=35.601 E(VDW )=980.842 E(ELEC)=-14314.968 | | E(HARM)=0.000 E(CDIH)=0.232 E(NCS )=0.000 E(NOE )=19.671 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-11888.529 grad(E)=12.779 E(BOND)=472.416 E(ANGL)=226.149 | | E(DIHE)=723.690 E(IMPR)=3.439 E(VDW )=980.842 E(ELEC)=-14314.968 | | E(HARM)=0.000 E(CDIH)=0.232 E(NCS )=0.000 E(NOE )=19.671 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-11888.529 grad(E)=12.779 E(BOND)=472.416 E(ANGL)=226.149 | | E(DIHE)=723.690 E(IMPR)=3.439 E(VDW )=980.842 E(ELEC)=-14314.968 | | E(HARM)=0.000 E(CDIH)=0.232 E(NCS )=0.000 E(NOE )=19.671 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-11856.368 grad(E)=12.828 E(BOND)=472.416 E(ANGL)=226.149 | | E(DIHE)=723.690 E(IMPR)=35.601 E(VDW )=980.842 E(ELEC)=-14314.968 | | E(HARM)=0.000 E(CDIH)=0.232 E(NCS )=0.000 E(NOE )=19.671 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-11888.529 grad(E)=12.779 E(BOND)=472.416 E(ANGL)=226.149 | | E(DIHE)=723.690 E(IMPR)=3.439 E(VDW )=980.842 E(ELEC)=-14314.968 | | E(HARM)=0.000 E(CDIH)=0.232 E(NCS )=0.000 E(NOE )=19.671 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-11888.530 grad(E)=12.779 E(BOND)=472.416 E(ANGL)=226.149 | | E(DIHE)=723.690 E(IMPR)=3.439 E(VDW )=980.842 E(ELEC)=-14314.968 | | E(HARM)=0.000 E(CDIH)=0.232 E(NCS )=0.000 E(NOE )=19.671 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-11888.530 grad(E)=12.779 E(BOND)=472.416 E(ANGL)=226.149 | | E(DIHE)=723.690 E(IMPR)=3.439 E(VDW )=980.842 E(ELEC)=-14314.968 | | E(HARM)=0.000 E(CDIH)=0.232 E(NCS )=0.000 E(NOE )=19.671 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-11888.530 grad(E)=12.779 E(BOND)=472.416 E(ANGL)=226.149 | | E(DIHE)=723.690 E(IMPR)=3.439 E(VDW )=980.842 E(ELEC)=-14314.968 | | E(HARM)=0.000 E(CDIH)=0.232 E(NCS )=0.000 E(NOE )=19.671 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-11888.530 grad(E)=12.779 E(BOND)=472.416 E(ANGL)=226.149 | | E(DIHE)=723.690 E(IMPR)=3.439 E(VDW )=980.842 E(ELEC)=-14314.968 | | E(HARM)=0.000 E(CDIH)=0.232 E(NCS )=0.000 E(NOE )=19.671 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-11856.367 grad(E)=12.828 E(BOND)=472.416 E(ANGL)=226.149 | | E(DIHE)=723.690 E(IMPR)=35.601 E(VDW )=980.842 E(ELEC)=-14314.968 | | E(HARM)=0.000 E(CDIH)=0.232 E(NCS )=0.000 E(NOE )=19.671 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-11888.530 grad(E)=12.779 E(BOND)=472.416 E(ANGL)=226.149 | | E(DIHE)=723.690 E(IMPR)=3.439 E(VDW )=980.842 E(ELEC)=-14314.968 | | E(HARM)=0.000 E(CDIH)=0.232 E(NCS )=0.000 E(NOE )=19.671 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-11856.367 grad(E)=12.828 E(BOND)=472.416 E(ANGL)=226.149 | | E(DIHE)=723.690 E(IMPR)=35.601 E(VDW )=980.842 E(ELEC)=-14314.968 | | E(HARM)=0.000 E(CDIH)=0.232 E(NCS )=0.000 E(NOE )=19.671 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-11888.530 grad(E)=12.779 E(BOND)=472.416 E(ANGL)=226.149 | | E(DIHE)=723.690 E(IMPR)=3.439 E(VDW )=980.842 E(ELEC)=-14314.968 | | E(HARM)=0.000 E(CDIH)=0.232 E(NCS )=0.000 E(NOE )=19.671 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-11856.367 grad(E)=12.828 E(BOND)=472.416 E(ANGL)=226.149 | | E(DIHE)=723.690 E(IMPR)=35.601 E(VDW )=980.842 E(ELEC)=-14314.968 | | E(HARM)=0.000 E(CDIH)=0.232 E(NCS )=0.000 E(NOE )=19.671 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-11888.530 grad(E)=12.779 E(BOND)=472.416 E(ANGL)=226.149 | | E(DIHE)=723.690 E(IMPR)=3.439 E(VDW )=980.842 E(ELEC)=-14314.968 | | E(HARM)=0.000 E(CDIH)=0.232 E(NCS )=0.000 E(NOE )=19.671 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-11888.530 grad(E)=12.779 E(BOND)=472.416 E(ANGL)=226.149 | | E(DIHE)=723.690 E(IMPR)=3.439 E(VDW )=980.842 E(ELEC)=-14314.968 | | E(HARM)=0.000 E(CDIH)=0.232 E(NCS )=0.000 E(NOE )=19.671 | | 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= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-11856.367 grad(E)=12.828 E(BOND)=472.416 E(ANGL)=226.149 | | E(DIHE)=723.690 E(IMPR)=35.601 E(VDW )=980.842 E(ELEC)=-14314.968 | | E(HARM)=0.000 E(CDIH)=0.232 E(NCS )=0.000 E(NOE )=19.671 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-11888.530 grad(E)=12.779 E(BOND)=472.416 E(ANGL)=226.149 | | E(DIHE)=723.690 E(IMPR)=3.439 E(VDW )=980.842 E(ELEC)=-14314.968 | | E(HARM)=0.000 E(CDIH)=0.232 E(NCS )=0.000 E(NOE )=19.671 | | 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= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-11888.530 grad(E)=12.779 E(BOND)=472.416 E(ANGL)=226.149 | | E(DIHE)=723.690 E(IMPR)=3.439 E(VDW )=980.842 E(ELEC)=-14314.968 | | E(HARM)=0.000 E(CDIH)=0.232 E(NCS )=0.000 E(NOE )=19.671 | | 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= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-11856.367 grad(E)=12.828 E(BOND)=472.416 E(ANGL)=226.149 | | E(DIHE)=723.690 E(IMPR)=35.601 E(VDW )=980.842 E(ELEC)=-14314.968 | | E(HARM)=0.000 E(CDIH)=0.232 E(NCS )=0.000 E(NOE )=19.671 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14415 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11888.530 grad(E)=12.779 E(BOND)=472.416 E(ANGL)=226.149 | | E(DIHE)=723.690 E(IMPR)=3.439 E(VDW )=980.842 E(ELEC)=-14314.968 | | E(HARM)=0.000 E(CDIH)=0.232 E(NCS )=0.000 E(NOE )=19.671 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11868.912 grad(E)=12.499 E(BOND)=462.383 E(ANGL)=224.935 | | E(DIHE)=723.627 E(IMPR)=35.715 E(VDW )=979.869 E(ELEC)=-14315.292 | | E(HARM)=0.000 E(CDIH)=0.227 E(NCS )=0.000 E(NOE )=19.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11857.623 grad(E)=12.796 E(BOND)=471.409 E(ANGL)=226.028 | | E(DIHE)=723.684 E(IMPR)=35.612 E(VDW )=980.746 E(ELEC)=-14315.000 | | E(HARM)=0.000 E(CDIH)=0.231 E(NCS )=0.000 E(NOE )=19.666 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-11856.380 grad(E)=12.828 E(BOND)=472.406 E(ANGL)=226.148 | | E(DIHE)=723.690 E(IMPR)=35.601 E(VDW )=980.841 E(ELEC)=-14314.969 | | E(HARM)=0.000 E(CDIH)=0.232 E(NCS )=0.000 E(NOE )=19.671 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-11856.368 grad(E)=12.829 E(BOND)=472.416 E(ANGL)=226.149 | | E(DIHE)=723.690 E(IMPR)=35.601 E(VDW )=980.842 E(ELEC)=-14314.968 | | E(HARM)=0.000 E(CDIH)=0.232 E(NCS )=0.000 E(NOE )=19.671 | | 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= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-11888.530 grad(E)=12.779 E(BOND)=472.416 E(ANGL)=226.149 | | E(DIHE)=723.690 E(IMPR)=3.439 E(VDW )=980.842 E(ELEC)=-14314.968 | | E(HARM)=0.000 E(CDIH)=0.232 E(NCS )=0.000 E(NOE )=19.671 | | 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= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-11856.368 grad(E)=12.829 E(BOND)=472.416 E(ANGL)=226.149 | | E(DIHE)=723.690 E(IMPR)=35.601 E(VDW )=980.842 E(ELEC)=-14314.968 | | E(HARM)=0.000 E(CDIH)=0.232 E(NCS )=0.000 E(NOE )=19.671 | | 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= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-11888.530 grad(E)=12.779 E(BOND)=472.416 E(ANGL)=226.149 | | E(DIHE)=723.690 E(IMPR)=3.439 E(VDW )=980.842 E(ELEC)=-14314.968 | | E(HARM)=0.000 E(CDIH)=0.232 E(NCS )=0.000 E(NOE )=19.671 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11856.368 grad(E)=12.829 E(BOND)=472.416 E(ANGL)=226.149 | | E(DIHE)=723.690 E(IMPR)=35.601 E(VDW )=980.842 E(ELEC)=-14314.968 | | E(HARM)=0.000 E(CDIH)=0.232 E(NCS )=0.000 E(NOE )=19.671 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-11888.530 grad(E)=12.779 E(BOND)=472.416 E(ANGL)=226.149 | | E(DIHE)=723.690 E(IMPR)=3.439 E(VDW )=980.842 E(ELEC)=-14314.968 | | E(HARM)=0.000 E(CDIH)=0.232 E(NCS )=0.000 E(NOE )=19.671 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11888.530 grad(E)=12.779 E(BOND)=472.416 E(ANGL)=226.149 | | E(DIHE)=723.690 E(IMPR)=3.439 E(VDW )=980.842 E(ELEC)=-14314.968 | | E(HARM)=0.000 E(CDIH)=0.232 E(NCS )=0.000 E(NOE )=19.671 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-11888.530 grad(E)=12.779 E(BOND)=472.416 E(ANGL)=226.149 | | E(DIHE)=723.690 E(IMPR)=3.439 E(VDW )=980.842 E(ELEC)=-14314.968 | | E(HARM)=0.000 E(CDIH)=0.232 E(NCS )=0.000 E(NOE )=19.671 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-11888.530 grad(E)=12.779 E(BOND)=472.416 E(ANGL)=226.149 | | E(DIHE)=723.690 E(IMPR)=3.439 E(VDW )=980.842 E(ELEC)=-14314.968 | | E(HARM)=0.000 E(CDIH)=0.232 E(NCS )=0.000 E(NOE )=19.671 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-11856.368 grad(E)=12.829 E(BOND)=472.416 E(ANGL)=226.149 | | E(DIHE)=723.690 E(IMPR)=35.601 E(VDW )=980.842 E(ELEC)=-14314.968 | | E(HARM)=0.000 E(CDIH)=0.232 E(NCS )=0.000 E(NOE )=19.671 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-11888.530 grad(E)=12.779 E(BOND)=472.416 E(ANGL)=226.149 | | E(DIHE)=723.690 E(IMPR)=3.439 E(VDW )=980.842 E(ELEC)=-14314.968 | | E(HARM)=0.000 E(CDIH)=0.232 E(NCS )=0.000 E(NOE )=19.671 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-11888.530 grad(E)=12.779 E(BOND)=472.416 E(ANGL)=226.149 | | E(DIHE)=723.690 E(IMPR)=3.439 E(VDW )=980.842 E(ELEC)=-14314.968 | | E(HARM)=0.000 E(CDIH)=0.232 E(NCS )=0.000 E(NOE )=19.671 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-11888.530 grad(E)=12.779 E(BOND)=472.416 E(ANGL)=226.149 | | E(DIHE)=723.690 E(IMPR)=3.439 E(VDW )=980.842 E(ELEC)=-14314.968 | | E(HARM)=0.000 E(CDIH)=0.232 E(NCS )=0.000 E(NOE )=19.671 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-11856.368 grad(E)=12.829 E(BOND)=472.416 E(ANGL)=226.149 | | E(DIHE)=723.690 E(IMPR)=35.601 E(VDW )=980.842 E(ELEC)=-14314.968 | | E(HARM)=0.000 E(CDIH)=0.232 E(NCS )=0.000 E(NOE )=19.671 | | 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 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4805 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4805 atoms have been selected out of 4805 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1852 atoms have been selected out of 4805 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 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= 14415 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.47041 -17.97025 16.60745 velocity [A/ps] : 0.00525 -0.00984 -0.01444 ang. mom. [amu A/ps] :-101551.07482 90389.90664 -75804.43881 kin. ener. [Kcal/mol] : 0.09558 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.47041 -17.97025 16.60745 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)=-10502.490 E(kin)=1386.040 temperature=96.772 | | Etotal =-11888.530 grad(E)=12.779 E(BOND)=472.416 E(ANGL)=226.149 | | E(DIHE)=723.690 E(IMPR)=3.439 E(VDW )=980.842 E(ELEC)=-14314.968 | | E(HARM)=0.000 E(CDIH)=0.232 E(NCS )=0.000 E(NOE )=19.671 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 455001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455466 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10351.652 E(kin)=1474.594 temperature=102.955 | | Etotal =-11826.246 grad(E)=14.462 E(BOND)=688.676 E(ANGL)=459.883 | | E(DIHE)=698.455 E(IMPR)=58.202 E(VDW )=721.432 E(ELEC)=-15086.549 | | E(HARM)=620.059 E(CDIH)=2.236 E(NCS )=0.000 E(NOE )=11.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10287.176 E(kin)=1419.910 temperature=99.137 | | Etotal =-11707.086 grad(E)=14.485 E(BOND)=603.866 E(ANGL)=375.274 | | E(DIHE)=703.790 E(IMPR)=60.376 E(VDW )=728.655 E(ELEC)=-14724.308 | | E(HARM)=532.497 E(CDIH)=2.800 E(NCS )=0.000 E(NOE )=9.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.080 E(kin)=100.768 temperature=7.036 | | Etotal =100.592 grad(E)=1.288 E(BOND)=61.074 E(ANGL)=55.595 | | E(DIHE)=7.408 E(IMPR)=11.367 E(VDW )=84.102 E(ELEC)=221.931 | | E(HARM)=245.460 E(CDIH)=1.430 E(NCS )=0.000 E(NOE )=4.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 455786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455934 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10646.416 E(kin)=1464.612 temperature=102.258 | | Etotal =-12111.027 grad(E)=14.761 E(BOND)=617.833 E(ANGL)=453.590 | | E(DIHE)=683.178 E(IMPR)=92.072 E(VDW )=739.083 E(ELEC)=-15357.051 | | E(HARM)=646.796 E(CDIH)=2.562 E(NCS )=0.000 E(NOE )=10.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10523.906 E(kin)=1481.838 temperature=103.461 | | Etotal =-12005.744 grad(E)=14.005 E(BOND)=602.778 E(ANGL)=441.176 | | E(DIHE)=690.655 E(IMPR)=79.172 E(VDW )=732.168 E(ELEC)=-15214.513 | | E(HARM)=647.379 E(CDIH)=3.141 E(NCS )=0.000 E(NOE )=12.300 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=74.803 E(kin)=61.230 temperature=4.275 | | Etotal =83.120 grad(E)=0.951 E(BOND)=55.531 E(ANGL)=29.492 | | E(DIHE)=2.960 E(IMPR)=8.992 E(VDW )=16.783 E(ELEC)=94.445 | | E(HARM)=17.973 E(CDIH)=1.478 E(NCS )=0.000 E(NOE )=2.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10405.541 E(kin)=1450.874 temperature=101.299 | | Etotal =-11856.415 grad(E)=14.245 E(BOND)=603.322 E(ANGL)=408.225 | | E(DIHE)=697.223 E(IMPR)=69.774 E(VDW )=730.411 E(ELEC)=-14969.410 | | E(HARM)=589.938 E(CDIH)=2.970 E(NCS )=0.000 E(NOE )=11.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=139.565 E(kin)=88.941 temperature=6.210 | | Etotal =175.536 grad(E)=1.157 E(BOND)=58.371 E(ANGL)=55.372 | | E(DIHE)=8.657 E(IMPR)=13.905 E(VDW )=60.667 E(ELEC)=298.599 | | E(HARM)=183.266 E(CDIH)=1.464 E(NCS )=0.000 E(NOE )=4.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 455735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455764 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10741.995 E(kin)=1488.859 temperature=103.951 | | Etotal =-12230.854 grad(E)=12.570 E(BOND)=512.515 E(ANGL)=361.667 | | E(DIHE)=685.066 E(IMPR)=82.065 E(VDW )=715.333 E(ELEC)=-15202.485 | | E(HARM)=604.536 E(CDIH)=1.858 E(NCS )=0.000 E(NOE )=8.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10726.187 E(kin)=1447.691 temperature=101.077 | | Etotal =-12173.877 grad(E)=13.447 E(BOND)=568.798 E(ANGL)=409.657 | | E(DIHE)=682.274 E(IMPR)=93.046 E(VDW )=733.637 E(ELEC)=-15253.411 | | E(HARM)=579.413 E(CDIH)=2.869 E(NCS )=0.000 E(NOE )=9.840 | | 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 50 steps ----------------------- | E(kin)+E(total)=26.100 E(kin)=51.347 temperature=3.585 | | Etotal =47.423 grad(E)=0.825 E(BOND)=49.863 E(ANGL)=28.454 | | E(DIHE)=2.870 E(IMPR)=7.401 E(VDW )=7.952 E(ELEC)=37.520 | | E(HARM)=32.945 E(CDIH)=0.576 E(NCS )=0.000 E(NOE )=1.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10512.423 E(kin)=1449.813 temperature=101.225 | | Etotal =-11962.236 grad(E)=13.979 E(BOND)=591.814 E(ANGL)=408.702 | | E(DIHE)=692.240 E(IMPR)=77.531 E(VDW )=731.486 E(ELEC)=-15064.077 | | E(HARM)=586.430 E(CDIH)=2.937 E(NCS )=0.000 E(NOE )=10.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=189.895 E(kin)=78.452 temperature=5.477 | | Etotal =209.016 grad(E)=1.123 E(BOND)=58.009 E(ANGL)=48.108 | | E(DIHE)=10.118 E(IMPR)=16.356 E(VDW )=49.770 E(ELEC)=278.987 | | E(HARM)=150.921 E(CDIH)=1.242 E(NCS )=0.000 E(NOE )=3.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 455884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456009 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10780.687 E(kin)=1353.442 temperature=94.496 | | Etotal =-12134.129 grad(E)=14.355 E(BOND)=608.182 E(ANGL)=417.285 | | E(DIHE)=694.570 E(IMPR)=64.673 E(VDW )=704.773 E(ELEC)=-15238.695 | | E(HARM)=599.164 E(CDIH)=2.957 E(NCS )=0.000 E(NOE )=12.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10767.089 E(kin)=1436.969 temperature=100.328 | | Etotal =-12204.058 grad(E)=13.362 E(BOND)=562.325 E(ANGL)=388.991 | | E(DIHE)=689.721 E(IMPR)=76.936 E(VDW )=721.006 E(ELEC)=-15245.808 | | E(HARM)=589.547 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=10.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.453 E(kin)=38.748 temperature=2.705 | | Etotal =37.265 grad(E)=0.593 E(BOND)=49.025 E(ANGL)=17.678 | | E(DIHE)=4.843 E(IMPR)=6.060 E(VDW )=16.390 E(ELEC)=32.802 | | E(HARM)=14.562 E(CDIH)=0.798 E(NCS )=0.000 E(NOE )=1.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10576.089 E(kin)=1446.602 temperature=101.001 | | Etotal =-12022.691 grad(E)=13.825 E(BOND)=584.442 E(ANGL)=403.774 | | E(DIHE)=691.610 E(IMPR)=77.382 E(VDW )=728.866 E(ELEC)=-15109.510 | | E(HARM)=587.209 E(CDIH)=2.999 E(NCS )=0.000 E(NOE )=10.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=198.086 E(kin)=70.868 temperature=4.948 | | Etotal =209.947 grad(E)=1.051 E(BOND)=57.339 E(ANGL)=43.437 | | E(DIHE)=9.156 E(IMPR)=14.487 E(VDW )=44.108 E(ELEC)=254.631 | | E(HARM)=130.911 E(CDIH)=1.152 E(NCS )=0.000 E(NOE )=3.109 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.47194 -17.96978 16.60691 velocity [A/ps] : 0.02647 0.01250 0.00253 ang. mom. [amu A/ps] : -67319.36881 54239.11740 101560.15097 kin. ener. [Kcal/mol] : 0.24789 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: 4805 atoms have been selected out of 4805 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4805 atoms have been selected out of 4805 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1852 atoms have been selected out of 4805 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 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= 14415 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.47194 -17.96978 16.60691 velocity [A/ps] : 0.03269 0.01165 0.01541 ang. mom. [amu A/ps] : -4036.54600 -26750.29077 24824.22564 kin. ener. [Kcal/mol] : 0.41396 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.47194 -17.96978 16.60691 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)=-9860.385 E(kin)=2872.909 temperature=200.585 | | Etotal =-12733.293 grad(E)=14.164 E(BOND)=608.182 E(ANGL)=417.285 | | E(DIHE)=694.570 E(IMPR)=64.673 E(VDW )=704.773 E(ELEC)=-15238.695 | | E(HARM)=0.000 E(CDIH)=2.957 E(NCS )=0.000 E(NOE )=12.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456722 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8108.613 E(kin)=2715.473 temperature=189.593 | | Etotal =-10824.086 grad(E)=22.883 E(BOND)=1186.962 E(ANGL)=821.693 | | E(DIHE)=679.334 E(IMPR)=85.453 E(VDW )=604.690 E(ELEC)=-15181.983 | | E(HARM)=960.753 E(CDIH)=4.002 E(NCS )=0.000 E(NOE )=15.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8783.713 E(kin)=2580.137 temperature=180.143 | | Etotal =-11363.850 grad(E)=20.718 E(BOND)=983.492 E(ANGL)=701.769 | | E(DIHE)=681.596 E(IMPR)=81.786 E(VDW )=701.112 E(ELEC)=-15297.558 | | E(HARM)=765.581 E(CDIH)=4.387 E(NCS )=0.000 E(NOE )=13.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=566.776 E(kin)=189.381 temperature=13.222 | | Etotal =473.228 grad(E)=2.035 E(BOND)=110.706 E(ANGL)=98.055 | | E(DIHE)=6.944 E(IMPR)=8.712 E(VDW )=59.334 E(ELEC)=80.097 | | E(HARM)=352.448 E(CDIH)=1.806 E(NCS )=0.000 E(NOE )=2.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456420 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8200.026 E(kin)=2833.520 temperature=197.834 | | Etotal =-11033.546 grad(E)=22.980 E(BOND)=1040.471 E(ANGL)=837.679 | | E(DIHE)=680.336 E(IMPR)=92.115 E(VDW )=704.934 E(ELEC)=-15346.355 | | E(HARM)=940.166 E(CDIH)=3.305 E(NCS )=0.000 E(NOE )=13.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8145.103 E(kin)=2884.536 temperature=201.396 | | Etotal =-11029.639 grad(E)=21.988 E(BOND)=1054.013 E(ANGL)=790.924 | | E(DIHE)=676.852 E(IMPR)=89.911 E(VDW )=651.083 E(ELEC)=-15230.500 | | E(HARM)=921.975 E(CDIH)=4.640 E(NCS )=0.000 E(NOE )=11.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.785 E(kin)=125.734 temperature=8.779 | | Etotal =124.951 grad(E)=1.305 E(BOND)=86.062 E(ANGL)=65.897 | | E(DIHE)=2.107 E(IMPR)=1.929 E(VDW )=24.946 E(ELEC)=70.686 | | E(HARM)=13.556 E(CDIH)=1.859 E(NCS )=0.000 E(NOE )=2.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8464.408 E(kin)=2732.336 temperature=190.770 | | Etotal =-11196.744 grad(E)=21.353 E(BOND)=1018.752 E(ANGL)=746.347 | | E(DIHE)=679.224 E(IMPR)=85.849 E(VDW )=676.097 E(ELEC)=-15264.029 | | E(HARM)=843.778 E(CDIH)=4.514 E(NCS )=0.000 E(NOE )=12.724 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=513.043 E(kin)=221.364 temperature=15.455 | | Etotal =384.321 grad(E)=1.823 E(BOND)=105.236 E(ANGL)=94.688 | | E(DIHE)=5.653 E(IMPR)=7.504 E(VDW )=51.934 E(ELEC)=82.645 | | E(HARM)=261.374 E(CDIH)=1.837 E(NCS )=0.000 E(NOE )=2.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456026 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8126.883 E(kin)=2926.470 temperature=204.324 | | Etotal =-11053.353 grad(E)=21.156 E(BOND)=1015.457 E(ANGL)=755.784 | | E(DIHE)=693.615 E(IMPR)=88.881 E(VDW )=650.630 E(ELEC)=-15149.606 | | E(HARM)=870.863 E(CDIH)=6.097 E(NCS )=0.000 E(NOE )=14.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8162.697 E(kin)=2853.551 temperature=199.233 | | Etotal =-11016.248 grad(E)=21.878 E(BOND)=1049.853 E(ANGL)=782.009 | | E(DIHE)=684.476 E(IMPR)=84.977 E(VDW )=725.787 E(ELEC)=-15233.871 | | E(HARM)=871.672 E(CDIH)=4.771 E(NCS )=0.000 E(NOE )=14.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.351 E(kin)=97.873 temperature=6.833 | | Etotal =95.145 grad(E)=1.029 E(BOND)=79.528 E(ANGL)=53.004 | | E(DIHE)=5.482 E(IMPR)=2.333 E(VDW )=37.019 E(ELEC)=59.478 | | E(HARM)=34.410 E(CDIH)=1.158 E(NCS )=0.000 E(NOE )=3.395 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8363.838 E(kin)=2772.741 temperature=193.591 | | Etotal =-11136.579 grad(E)=21.528 E(BOND)=1029.119 E(ANGL)=758.234 | | E(DIHE)=680.975 E(IMPR)=85.558 E(VDW )=692.661 E(ELEC)=-15253.977 | | E(HARM)=853.076 E(CDIH)=4.599 E(NCS )=0.000 E(NOE )=13.175 | | 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)=442.557 E(kin)=197.803 temperature=13.810 | | Etotal =329.736 grad(E)=1.622 E(BOND)=98.520 E(ANGL)=84.831 | | E(DIHE)=6.120 E(IMPR)=6.287 E(VDW )=52.949 E(ELEC)=77.038 | | E(HARM)=214.737 E(CDIH)=1.647 E(NCS )=0.000 E(NOE )=3.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 455988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456371 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8185.840 E(kin)=2840.908 temperature=198.350 | | Etotal =-11026.748 grad(E)=21.792 E(BOND)=1061.033 E(ANGL)=709.766 | | E(DIHE)=702.006 E(IMPR)=84.399 E(VDW )=723.722 E(ELEC)=-15104.891 | | E(HARM)=778.766 E(CDIH)=2.779 E(NCS )=0.000 E(NOE )=15.671 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8162.664 E(kin)=2874.146 temperature=200.671 | | Etotal =-11036.809 grad(E)=21.911 E(BOND)=1045.571 E(ANGL)=753.218 | | E(DIHE)=697.284 E(IMPR)=83.843 E(VDW )=667.651 E(ELEC)=-15169.029 | | E(HARM)=866.390 E(CDIH)=4.456 E(NCS )=0.000 E(NOE )=13.808 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.210 E(kin)=69.690 temperature=4.866 | | Etotal =66.381 grad(E)=0.663 E(BOND)=61.760 E(ANGL)=36.827 | | E(DIHE)=3.362 E(IMPR)=2.570 E(VDW )=20.324 E(ELEC)=38.293 | | E(HARM)=39.295 E(CDIH)=1.325 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8313.544 E(kin)=2798.092 temperature=195.361 | | Etotal =-11111.637 grad(E)=21.624 E(BOND)=1033.232 E(ANGL)=756.980 | | E(DIHE)=685.052 E(IMPR)=85.129 E(VDW )=686.408 E(ELEC)=-15232.740 | | E(HARM)=856.405 E(CDIH)=4.563 E(NCS )=0.000 E(NOE )=13.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=393.124 E(kin)=180.241 temperature=12.584 | | Etotal =290.710 grad(E)=1.453 E(BOND)=91.016 E(ANGL)=75.769 | | E(DIHE)=8.988 E(IMPR)=5.643 E(VDW )=48.200 E(ELEC)=78.554 | | E(HARM)=187.091 E(CDIH)=1.574 E(NCS )=0.000 E(NOE )=3.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.47190 -17.96934 16.60634 velocity [A/ps] : -0.01993 0.07865 0.02748 ang. mom. [amu A/ps] : 63388.14057 -55686.39737 -5631.30945 kin. ener. [Kcal/mol] : 2.10671 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: 4805 atoms have been selected out of 4805 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4805 atoms have been selected out of 4805 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1852 atoms have been selected out of 4805 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 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= 14415 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.47190 -17.96934 16.60634 velocity [A/ps] : -0.00845 0.00870 -0.03114 ang. mom. [amu A/ps] : 206883.01160 -44026.36755 5336.20105 kin. ener. [Kcal/mol] : 0.32065 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.47190 -17.96934 16.60634 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)=-7466.369 E(kin)=4339.145 temperature=302.956 | | Etotal =-11805.514 grad(E)=21.394 E(BOND)=1061.033 E(ANGL)=709.766 | | E(DIHE)=702.006 E(IMPR)=84.399 E(VDW )=723.722 E(ELEC)=-15104.891 | | E(HARM)=0.000 E(CDIH)=2.779 E(NCS )=0.000 E(NOE )=15.671 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 456567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456809 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5231.426 E(kin)=4151.371 temperature=289.846 | | Etotal =-9382.797 grad(E)=29.144 E(BOND)=1716.995 E(ANGL)=1170.693 | | E(DIHE)=683.030 E(IMPR)=100.207 E(VDW )=599.137 E(ELEC)=-15030.813 | | E(HARM)=1349.824 E(CDIH)=4.944 E(NCS )=0.000 E(NOE )=23.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6140.900 E(kin)=3931.696 temperature=274.508 | | Etotal =-10072.596 grad(E)=27.162 E(BOND)=1458.169 E(ANGL)=1051.956 | | E(DIHE)=692.994 E(IMPR)=97.674 E(VDW )=674.386 E(ELEC)=-15106.272 | | E(HARM)=1036.094 E(CDIH)=6.162 E(NCS )=0.000 E(NOE )=16.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=746.454 E(kin)=209.902 temperature=14.655 | | Etotal =646.143 grad(E)=1.825 E(BOND)=127.817 E(ANGL)=119.281 | | E(DIHE)=5.320 E(IMPR)=6.205 E(VDW )=59.848 E(ELEC)=72.002 | | E(HARM)=472.692 E(CDIH)=2.296 E(NCS )=0.000 E(NOE )=2.611 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 457151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456743 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5365.014 E(kin)=4291.488 temperature=299.629 | | Etotal =-9656.501 grad(E)=29.540 E(BOND)=1586.980 E(ANGL)=1264.031 | | E(DIHE)=677.361 E(IMPR)=102.555 E(VDW )=772.161 E(ELEC)=-15314.351 | | E(HARM)=1234.964 E(CDIH)=2.402 E(NCS )=0.000 E(NOE )=17.395 | | 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)=-5306.569 E(kin)=4323.938 temperature=301.894 | | Etotal =-9630.506 grad(E)=28.607 E(BOND)=1580.056 E(ANGL)=1169.369 | | E(DIHE)=680.454 E(IMPR)=100.159 E(VDW )=680.864 E(ELEC)=-15091.834 | | E(HARM)=1226.756 E(CDIH)=6.642 E(NCS )=0.000 E(NOE )=17.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.406 E(kin)=106.299 temperature=7.422 | | Etotal =110.726 grad(E)=1.024 E(BOND)=74.206 E(ANGL)=77.425 | | E(DIHE)=1.922 E(IMPR)=3.077 E(VDW )=46.337 E(ELEC)=95.708 | | E(HARM)=35.819 E(CDIH)=1.835 E(NCS )=0.000 E(NOE )=4.441 | | E(COUP)=0.000 E(CARB)=0.000 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)=-5723.735 E(kin)=4127.817 temperature=288.201 | | Etotal =-9851.551 grad(E)=27.885 E(BOND)=1519.113 E(ANGL)=1110.663 | | E(DIHE)=686.724 E(IMPR)=98.916 E(VDW )=677.625 E(ELEC)=-15099.053 | | E(HARM)=1131.425 E(CDIH)=6.402 E(NCS )=0.000 E(NOE )=16.633 | | 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 100 steps ----------------------- | E(kin)+E(total)=673.643 E(kin)=257.182 temperature=17.956 | | Etotal =513.558 grad(E)=1.647 E(BOND)=120.979 E(ANGL)=116.438 | | E(DIHE)=7.437 E(IMPR)=5.053 E(VDW )=53.619 E(ELEC)=84.996 | | E(HARM)=348.494 E(CDIH)=2.092 E(NCS )=0.000 E(NOE )=3.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456114 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5376.264 E(kin)=4335.891 temperature=302.729 | | Etotal =-9712.155 grad(E)=27.685 E(BOND)=1543.522 E(ANGL)=1101.772 | | E(DIHE)=683.941 E(IMPR)=88.383 E(VDW )=661.003 E(ELEC)=-14999.269 | | E(HARM)=1190.125 E(CDIH)=7.504 E(NCS )=0.000 E(NOE )=10.865 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5400.996 E(kin)=4297.272 temperature=300.033 | | Etotal =-9698.268 grad(E)=28.383 E(BOND)=1562.251 E(ANGL)=1154.466 | | E(DIHE)=681.266 E(IMPR)=97.649 E(VDW )=727.630 E(ELEC)=-15108.352 | | E(HARM)=1166.059 E(CDIH)=5.939 E(NCS )=0.000 E(NOE )=14.823 | | 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 50 steps ----------------------- | E(kin)+E(total)=18.884 E(kin)=86.768 temperature=6.058 | | Etotal =85.805 grad(E)=0.789 E(BOND)=70.758 E(ANGL)=59.918 | | E(DIHE)=2.124 E(IMPR)=5.733 E(VDW )=46.261 E(ELEC)=96.175 | | E(HARM)=35.735 E(CDIH)=1.820 E(NCS )=0.000 E(NOE )=3.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5616.155 E(kin)=4184.302 temperature=292.145 | | Etotal =-9800.457 grad(E)=28.051 E(BOND)=1533.492 E(ANGL)=1125.264 | | E(DIHE)=684.905 E(IMPR)=98.494 E(VDW )=694.294 E(ELEC)=-15102.152 | | E(HARM)=1142.970 E(CDIH)=6.248 E(NCS )=0.000 E(NOE )=16.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=570.785 E(kin)=230.186 temperature=16.071 | | Etotal =428.373 grad(E)=1.439 E(BOND)=108.811 E(ANGL)=103.255 | | E(DIHE)=6.708 E(IMPR)=5.323 E(VDW )=56.442 E(ELEC)=88.986 | | E(HARM)=285.758 E(CDIH)=2.017 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 | ------------------------------------------------------------------------------- NBONDS: found 456103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456486 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5454.032 E(kin)=4350.950 temperature=303.780 | | Etotal =-9804.982 grad(E)=27.752 E(BOND)=1536.732 E(ANGL)=1110.743 | | E(DIHE)=707.311 E(IMPR)=89.703 E(VDW )=729.250 E(ELEC)=-15065.813 | | E(HARM)=1062.285 E(CDIH)=8.429 E(NCS )=0.000 E(NOE )=16.377 | | 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)=-5387.028 E(kin)=4311.622 temperature=301.035 | | Etotal =-9698.650 grad(E)=28.365 E(BOND)=1561.568 E(ANGL)=1135.842 | | E(DIHE)=696.377 E(IMPR)=100.738 E(VDW )=674.053 E(ELEC)=-15070.928 | | E(HARM)=1181.814 E(CDIH)=6.165 E(NCS )=0.000 E(NOE )=15.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.078 E(kin)=65.917 temperature=4.602 | | Etotal =74.120 grad(E)=0.600 E(BOND)=70.668 E(ANGL)=45.216 | | E(DIHE)=5.961 E(IMPR)=5.586 E(VDW )=23.150 E(ELEC)=56.007 | | E(HARM)=58.818 E(CDIH)=1.639 E(NCS )=0.000 E(NOE )=1.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5558.873 E(kin)=4216.132 temperature=294.368 | | Etotal =-9775.005 grad(E)=28.129 E(BOND)=1540.511 E(ANGL)=1127.908 | | E(DIHE)=687.773 E(IMPR)=99.055 E(VDW )=689.233 E(ELEC)=-15094.346 | | E(HARM)=1152.681 E(CDIH)=6.227 E(NCS )=0.000 E(NOE )=15.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=504.342 E(kin)=209.440 temperature=14.623 | | Etotal =375.425 grad(E)=1.289 E(BOND)=101.371 E(ANGL)=92.349 | | E(DIHE)=8.204 E(IMPR)=5.476 E(VDW )=50.991 E(ELEC)=83.102 | | E(HARM)=249.782 E(CDIH)=1.930 E(NCS )=0.000 E(NOE )=3.358 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.47213 -17.97400 16.60492 velocity [A/ps] : -0.02358 -0.01606 0.00763 ang. mom. [amu A/ps] :-107393.27905 222350.24734 70131.04622 kin. ener. [Kcal/mol] : 0.25048 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: 4805 atoms have been selected out of 4805 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4805 atoms have been selected out of 4805 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1852 atoms have been selected out of 4805 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 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= 14415 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.47213 -17.97400 16.60492 velocity [A/ps] : 0.04690 -0.00636 0.04482 ang. mom. [amu A/ps] : 486570.61992-200269.49039 125648.56505 kin. ener. [Kcal/mol] : 1.21984 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.47213 -17.97400 16.60492 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)=-5174.536 E(kin)=5692.731 temperature=397.463 | | Etotal =-10867.267 grad(E)=27.288 E(BOND)=1536.732 E(ANGL)=1110.743 | | E(DIHE)=707.311 E(IMPR)=89.703 E(VDW )=729.250 E(ELEC)=-15065.813 | | E(HARM)=0.000 E(CDIH)=8.429 E(NCS )=0.000 E(NOE )=16.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457107 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2485.380 E(kin)=5627.819 temperature=392.931 | | Etotal =-8113.199 grad(E)=33.500 E(BOND)=2151.560 E(ANGL)=1480.126 | | E(DIHE)=693.041 E(IMPR)=116.927 E(VDW )=511.421 E(ELEC)=-14711.008 | | E(HARM)=1627.969 E(CDIH)=5.058 E(NCS )=0.000 E(NOE )=11.709 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3632.208 E(kin)=5289.194 temperature=369.288 | | Etotal =-8921.402 grad(E)=32.091 E(BOND)=1929.376 E(ANGL)=1371.002 | | E(DIHE)=701.170 E(IMPR)=103.529 E(VDW )=667.825 E(ELEC)=-14955.527 | | E(HARM)=1237.193 E(CDIH)=7.557 E(NCS )=0.000 E(NOE )=16.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=900.039 E(kin)=223.667 temperature=15.616 | | Etotal =802.526 grad(E)=1.708 E(BOND)=150.494 E(ANGL)=133.248 | | E(DIHE)=5.405 E(IMPR)=6.758 E(VDW )=102.872 E(ELEC)=145.295 | | E(HARM)=555.389 E(CDIH)=2.202 E(NCS )=0.000 E(NOE )=1.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 457237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457411 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2469.093 E(kin)=5706.715 temperature=398.439 | | Etotal =-8175.808 grad(E)=34.868 E(BOND)=2099.254 E(ANGL)=1631.563 | | E(DIHE)=678.392 E(IMPR)=115.358 E(VDW )=784.024 E(ELEC)=-14999.926 | | E(HARM)=1499.748 E(CDIH)=6.006 E(NCS )=0.000 E(NOE )=9.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2436.217 E(kin)=5731.889 temperature=400.197 | | Etotal =-8168.106 grad(E)=33.901 E(BOND)=2113.660 E(ANGL)=1512.942 | | E(DIHE)=689.286 E(IMPR)=115.360 E(VDW )=679.130 E(ELEC)=-14796.743 | | E(HARM)=1492.467 E(CDIH)=8.110 E(NCS )=0.000 E(NOE )=17.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.998 E(kin)=108.051 temperature=7.544 | | Etotal =108.481 grad(E)=0.971 E(BOND)=82.394 E(ANGL)=80.011 | | E(DIHE)=4.711 E(IMPR)=2.626 E(VDW )=84.516 E(ELEC)=95.195 | | E(HARM)=44.580 E(CDIH)=2.774 E(NCS )=0.000 E(NOE )=7.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3034.213 E(kin)=5510.541 temperature=384.742 | | Etotal =-8544.754 grad(E)=32.996 E(BOND)=2021.518 E(ANGL)=1441.972 | | E(DIHE)=695.228 E(IMPR)=109.444 E(VDW )=673.478 E(ELEC)=-14876.135 | | E(HARM)=1364.830 E(CDIH)=7.834 E(NCS )=0.000 E(NOE )=17.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=873.372 E(kin)=282.570 temperature=19.729 | | Etotal =685.399 grad(E)=1.658 E(BOND)=152.344 E(ANGL)=130.825 | | E(DIHE)=7.811 E(IMPR)=7.828 E(VDW )=94.312 E(ELEC)=146.251 | | E(HARM)=414.142 E(CDIH)=2.520 E(NCS )=0.000 E(NOE )=5.621 | | 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 457242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457004 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2569.127 E(kin)=5764.783 temperature=402.493 | | Etotal =-8333.909 grad(E)=33.628 E(BOND)=2062.612 E(ANGL)=1476.418 | | E(DIHE)=694.739 E(IMPR)=101.941 E(VDW )=640.965 E(ELEC)=-14756.689 | | E(HARM)=1414.510 E(CDIH)=13.536 E(NCS )=0.000 E(NOE )=18.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2532.427 E(kin)=5745.178 temperature=401.125 | | Etotal =-8277.605 grad(E)=33.668 E(BOND)=2086.123 E(ANGL)=1500.725 | | E(DIHE)=692.934 E(IMPR)=104.572 E(VDW )=717.213 E(ELEC)=-14863.004 | | E(HARM)=1456.845 E(CDIH)=7.788 E(NCS )=0.000 E(NOE )=19.199 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.607 E(kin)=93.599 temperature=6.535 | | Etotal =94.375 grad(E)=0.824 E(BOND)=71.655 E(ANGL)=69.146 | | E(DIHE)=7.102 E(IMPR)=3.696 E(VDW )=57.651 E(ELEC)=77.103 | | E(HARM)=35.124 E(CDIH)=2.773 E(NCS )=0.000 E(NOE )=5.458 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2866.951 E(kin)=5588.754 temperature=390.203 | | Etotal =-8455.704 grad(E)=33.220 E(BOND)=2043.053 E(ANGL)=1461.557 | | E(DIHE)=694.463 E(IMPR)=107.820 E(VDW )=688.056 E(ELEC)=-14871.758 | | E(HARM)=1395.502 E(CDIH)=7.818 E(NCS )=0.000 E(NOE )=17.785 | | 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 150 steps ----------------------- | E(kin)+E(total)=751.471 E(kin)=261.506 temperature=18.258 | | Etotal =576.203 grad(E)=1.470 E(BOND)=134.579 E(ANGL)=117.349 | | E(DIHE)=7.659 E(IMPR)=7.119 E(VDW )=86.387 E(ELEC)=127.591 | | E(HARM)=341.519 E(CDIH)=2.607 E(NCS )=0.000 E(NOE )=5.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457037 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2563.107 E(kin)=5798.727 temperature=404.863 | | Etotal =-8361.834 grad(E)=32.991 E(BOND)=2062.665 E(ANGL)=1392.769 | | E(DIHE)=696.633 E(IMPR)=108.350 E(VDW )=654.532 E(ELEC)=-14673.186 | | E(HARM)=1356.661 E(CDIH)=12.816 E(NCS )=0.000 E(NOE )=26.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2601.429 E(kin)=5729.017 temperature=399.996 | | Etotal =-8330.446 grad(E)=33.566 E(BOND)=2069.595 E(ANGL)=1492.274 | | E(DIHE)=696.353 E(IMPR)=111.050 E(VDW )=664.356 E(ELEC)=-14828.787 | | E(HARM)=1432.277 E(CDIH)=9.900 E(NCS )=0.000 E(NOE )=22.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.577 E(kin)=86.944 temperature=6.070 | | Etotal =89.606 grad(E)=0.843 E(BOND)=62.571 E(ANGL)=57.500 | | E(DIHE)=2.040 E(IMPR)=5.057 E(VDW )=12.326 E(ELEC)=67.579 | | E(HARM)=30.989 E(CDIH)=2.545 E(NCS )=0.000 E(NOE )=4.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2800.570 E(kin)=5623.819 temperature=392.651 | | Etotal =-8424.390 grad(E)=33.306 E(BOND)=2049.688 E(ANGL)=1469.236 | | E(DIHE)=694.936 E(IMPR)=108.628 E(VDW )=682.131 E(ELEC)=-14861.015 | | E(HARM)=1404.695 E(CDIH)=8.339 E(NCS )=0.000 E(NOE )=18.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=660.959 E(kin)=238.469 temperature=16.650 | | Etotal =503.941 grad(E)=1.349 E(BOND)=121.221 E(ANGL)=106.450 | | E(DIHE)=6.760 E(IMPR)=6.809 E(VDW )=75.765 E(ELEC)=117.037 | | E(HARM)=296.597 E(CDIH)=2.744 E(NCS )=0.000 E(NOE )=5.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.47219 -17.97182 16.60465 velocity [A/ps] : 0.01105 -0.01047 -0.01913 ang. mom. [amu A/ps] : 16950.52656-119694.67354-118004.91037 kin. ener. [Kcal/mol] : 0.17161 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: 4805 atoms have been selected out of 4805 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4805 atoms have been selected out of 4805 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1852 atoms have been selected out of 4805 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 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= 14415 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.47219 -17.97182 16.60465 velocity [A/ps] : -0.03977 0.02433 0.00356 ang. mom. [amu A/ps] : -65002.82043 70997.25501 257118.88606 kin. ener. [Kcal/mol] : 0.62769 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.47219 -17.97182 16.60465 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)=-2624.567 E(kin)=7093.928 temperature=495.293 | | Etotal =-9718.495 grad(E)=32.519 E(BOND)=2062.665 E(ANGL)=1392.769 | | E(DIHE)=696.633 E(IMPR)=108.350 E(VDW )=654.532 E(ELEC)=-14673.186 | | E(HARM)=0.000 E(CDIH)=12.816 E(NCS )=0.000 E(NOE )=26.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 457104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456955 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=480.739 E(kin)=7042.734 temperature=491.719 | | Etotal =-6561.995 grad(E)=38.220 E(BOND)=2611.339 E(ANGL)=1864.456 | | E(DIHE)=686.094 E(IMPR)=112.217 E(VDW )=483.490 E(ELEC)=-14353.708 | | E(HARM)=1973.793 E(CDIH)=23.196 E(NCS )=0.000 E(NOE )=37.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-916.830 E(kin)=6652.168 temperature=464.450 | | Etotal =-7568.998 grad(E)=36.221 E(BOND)=2375.509 E(ANGL)=1722.108 | | E(DIHE)=687.357 E(IMPR)=118.274 E(VDW )=655.131 E(ELEC)=-14643.741 | | E(HARM)=1480.524 E(CDIH)=13.272 E(NCS )=0.000 E(NOE )=22.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1057.306 E(kin)=242.664 temperature=16.943 | | Etotal =978.505 grad(E)=1.612 E(BOND)=171.607 E(ANGL)=120.640 | | E(DIHE)=7.284 E(IMPR)=4.687 E(VDW )=92.308 E(ELEC)=162.543 | | E(HARM)=682.897 E(CDIH)=3.516 E(NCS )=0.000 E(NOE )=4.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 457357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457535 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=403.565 E(kin)=7080.679 temperature=494.368 | | Etotal =-6677.113 grad(E)=38.598 E(BOND)=2651.430 E(ANGL)=1916.735 | | E(DIHE)=682.561 E(IMPR)=124.335 E(VDW )=715.977 E(ELEC)=-14588.476 | | E(HARM)=1791.651 E(CDIH)=7.282 E(NCS )=0.000 E(NOE )=21.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=457.910 E(kin)=7175.787 temperature=501.009 | | Etotal =-6717.878 grad(E)=38.046 E(BOND)=2584.327 E(ANGL)=1866.410 | | E(DIHE)=683.060 E(IMPR)=119.136 E(VDW )=573.937 E(ELEC)=-14360.243 | | E(HARM)=1774.451 E(CDIH)=9.558 E(NCS )=0.000 E(NOE )=31.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.673 E(kin)=85.004 temperature=5.935 | | Etotal =103.144 grad(E)=0.617 E(BOND)=65.254 E(ANGL)=62.801 | | E(DIHE)=2.554 E(IMPR)=5.840 E(VDW )=80.412 E(ELEC)=94.481 | | E(HARM)=74.063 E(CDIH)=4.157 E(NCS )=0.000 E(NOE )=5.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-229.460 E(kin)=6913.978 temperature=482.729 | | Etotal =-7143.438 grad(E)=37.133 E(BOND)=2479.918 E(ANGL)=1794.259 | | E(DIHE)=685.208 E(IMPR)=118.705 E(VDW )=614.534 E(ELEC)=-14501.992 | | E(HARM)=1627.487 E(CDIH)=11.415 E(NCS )=0.000 E(NOE )=27.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1016.558 E(kin)=318.748 temperature=22.255 | | Etotal =815.571 grad(E)=1.524 E(BOND)=166.598 E(ANGL)=120.228 | | E(DIHE)=5.866 E(IMPR)=5.312 E(VDW )=95.611 E(ELEC)=194.335 | | E(HARM)=507.459 E(CDIH)=4.274 E(NCS )=0.000 E(NOE )=6.720 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 457410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456838 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=292.659 E(kin)=7160.933 temperature=499.972 | | Etotal =-6868.275 grad(E)=37.461 E(BOND)=2492.373 E(ANGL)=1943.145 | | E(DIHE)=687.198 E(IMPR)=125.560 E(VDW )=640.355 E(ELEC)=-14464.945 | | E(HARM)=1681.296 E(CDIH)=7.714 E(NCS )=0.000 E(NOE )=19.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=308.420 E(kin)=7180.892 temperature=501.365 | | Etotal =-6872.472 grad(E)=37.816 E(BOND)=2547.141 E(ANGL)=1872.299 | | E(DIHE)=684.216 E(IMPR)=129.525 E(VDW )=666.198 E(ELEC)=-14537.019 | | E(HARM)=1731.151 E(CDIH)=9.626 E(NCS )=0.000 E(NOE )=24.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.197 E(kin)=59.611 temperature=4.162 | | Etotal =63.369 grad(E)=0.351 E(BOND)=64.709 E(ANGL)=47.401 | | E(DIHE)=8.168 E(IMPR)=4.568 E(VDW )=30.160 E(ELEC)=72.364 | | E(HARM)=38.719 E(CDIH)=3.180 E(NCS )=0.000 E(NOE )=2.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-50.167 E(kin)=7002.949 temperature=488.941 | | Etotal =-7053.116 grad(E)=37.361 E(BOND)=2502.326 E(ANGL)=1820.272 | | E(DIHE)=684.877 E(IMPR)=122.312 E(VDW )=631.755 E(ELEC)=-14513.668 | | E(HARM)=1662.042 E(CDIH)=10.819 E(NCS )=0.000 E(NOE )=26.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=868.405 E(kin)=291.118 temperature=20.326 | | Etotal =679.038 grad(E)=1.301 E(BOND)=144.579 E(ANGL)=108.346 | | E(DIHE)=6.738 E(IMPR)=7.196 E(VDW )=83.610 E(ELEC)=164.911 | | E(HARM)=417.809 E(CDIH)=4.032 E(NCS )=0.000 E(NOE )=5.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457187 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=294.415 E(kin)=7285.029 temperature=508.636 | | Etotal =-6990.614 grad(E)=37.053 E(BOND)=2486.518 E(ANGL)=1861.586 | | E(DIHE)=696.919 E(IMPR)=115.501 E(VDW )=634.449 E(ELEC)=-14476.918 | | E(HARM)=1648.120 E(CDIH)=13.944 E(NCS )=0.000 E(NOE )=29.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=343.903 E(kin)=7163.454 temperature=500.148 | | Etotal =-6819.552 grad(E)=37.879 E(BOND)=2557.619 E(ANGL)=1880.017 | | E(DIHE)=692.197 E(IMPR)=122.137 E(VDW )=639.852 E(ELEC)=-14454.803 | | E(HARM)=1702.090 E(CDIH)=10.503 E(NCS )=0.000 E(NOE )=30.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.917 E(kin)=62.483 temperature=4.363 | | Etotal =66.653 grad(E)=0.399 E(BOND)=67.337 E(ANGL)=39.082 | | E(DIHE)=3.201 E(IMPR)=2.794 E(VDW )=4.618 E(ELEC)=50.872 | | E(HARM)=21.158 E(CDIH)=2.603 E(NCS )=0.000 E(NOE )=4.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=48.350 E(kin)=7043.076 temperature=491.743 | | Etotal =-6994.725 grad(E)=37.490 E(BOND)=2516.149 E(ANGL)=1835.209 | | E(DIHE)=686.707 E(IMPR)=122.268 E(VDW )=633.780 E(ELEC)=-14498.952 | | E(HARM)=1672.054 E(CDIH)=10.740 E(NCS )=0.000 E(NOE )=27.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=771.293 E(kin)=263.379 temperature=18.389 | | Etotal =597.627 grad(E)=1.166 E(BOND)=131.849 E(ANGL)=99.274 | | E(DIHE)=6.830 E(IMPR)=6.387 E(VDW )=72.530 E(ELEC)=147.287 | | E(HARM)=362.403 E(CDIH)=3.729 E(NCS )=0.000 E(NOE )=5.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 velocity [A/ps] : 0.07477 -0.05992 -0.00444 ang. mom. [amu A/ps] : 52877.14976 151686.08720 88478.52833 kin. ener. [Kcal/mol] : 2.64163 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: 4805 atoms have been selected out of 4805 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4805 atoms have been selected out of 4805 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4805 SELRPN: 0 atoms have been selected out of 4805 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 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= 14415 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 velocity [A/ps] : -0.07889 0.00408 -0.01686 ang. mom. [amu A/ps] : 4949.27726 -16781.57015 -86705.54156 kin. ener. [Kcal/mol] : 1.87309 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 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 12214 exclusions, 4145 interactions(1-4) and 8069 GB exclusions NBONDS: found 457392 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)=-67.671 E(kin)=7177.225 temperature=501.109 | | Etotal =-7244.896 grad(E)=36.639 E(BOND)=2486.518 E(ANGL)=1861.586 | | E(DIHE)=2090.756 E(IMPR)=115.501 E(VDW )=634.449 E(ELEC)=-14476.918 | | E(HARM)=0.000 E(CDIH)=13.944 E(NCS )=0.000 E(NOE )=29.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456624 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-260.370 E(kin)=7228.971 temperature=504.722 | | Etotal =-7489.341 grad(E)=36.608 E(BOND)=2306.504 E(ANGL)=2144.288 | | E(DIHE)=1709.951 E(IMPR)=162.631 E(VDW )=500.445 E(ELEC)=-14365.243 | | E(HARM)=0.000 E(CDIH)=15.560 E(NCS )=0.000 E(NOE )=36.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-103.909 E(kin)=7187.084 temperature=501.797 | | Etotal =-7290.993 grad(E)=36.809 E(BOND)=2422.437 E(ANGL)=2003.642 | | E(DIHE)=1840.528 E(IMPR)=139.951 E(VDW )=655.097 E(ELEC)=-14394.252 | | E(HARM)=0.000 E(CDIH)=11.333 E(NCS )=0.000 E(NOE )=30.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.434 E(kin)=70.316 temperature=4.909 | | Etotal =101.281 grad(E)=0.380 E(BOND)=65.090 E(ANGL)=74.855 | | E(DIHE)=109.291 E(IMPR)=12.396 E(VDW )=85.001 E(ELEC)=81.887 | | E(HARM)=0.000 E(CDIH)=2.833 E(NCS )=0.000 E(NOE )=2.280 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 456597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458180 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-732.266 E(kin)=7098.976 temperature=495.646 | | Etotal =-7831.242 grad(E)=36.715 E(BOND)=2283.489 E(ANGL)=2169.751 | | E(DIHE)=1618.081 E(IMPR)=154.782 E(VDW )=606.322 E(ELEC)=-14711.771 | | E(HARM)=0.000 E(CDIH)=12.447 E(NCS )=0.000 E(NOE )=35.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-513.141 E(kin)=7217.778 temperature=503.940 | | Etotal =-7730.919 grad(E)=36.280 E(BOND)=2352.388 E(ANGL)=2099.812 | | E(DIHE)=1628.988 E(IMPR)=163.395 E(VDW )=518.200 E(ELEC)=-14545.808 | | E(HARM)=0.000 E(CDIH)=17.475 E(NCS )=0.000 E(NOE )=34.630 | | 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)=134.946 E(kin)=52.727 temperature=3.681 | | Etotal =136.720 grad(E)=0.384 E(BOND)=64.148 E(ANGL)=50.061 | | E(DIHE)=28.646 E(IMPR)=3.428 E(VDW )=53.009 E(ELEC)=108.899 | | E(HARM)=0.000 E(CDIH)=4.823 E(NCS )=0.000 E(NOE )=4.496 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-308.525 E(kin)=7202.431 temperature=502.869 | | Etotal =-7510.956 grad(E)=36.544 E(BOND)=2387.412 E(ANGL)=2051.727 | | E(DIHE)=1734.758 E(IMPR)=151.673 E(VDW )=586.649 E(ELEC)=-14470.030 | | E(HARM)=0.000 E(CDIH)=14.404 E(NCS )=0.000 E(NOE )=32.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=228.912 E(kin)=64.014 temperature=4.469 | | Etotal =250.717 grad(E)=0.465 E(BOND)=73.502 E(ANGL)=79.793 | | E(DIHE)=132.551 E(IMPR)=14.836 E(VDW )=98.503 E(ELEC)=122.574 | | E(HARM)=0.000 E(CDIH)=5.008 E(NCS )=0.000 E(NOE )=4.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 458762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461836 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1079.346 E(kin)=7127.964 temperature=497.670 | | Etotal =-8207.310 grad(E)=36.154 E(BOND)=2253.819 E(ANGL)=2146.431 | | E(DIHE)=1554.405 E(IMPR)=173.414 E(VDW )=630.395 E(ELEC)=-15028.478 | | E(HARM)=0.000 E(CDIH)=16.288 E(NCS )=0.000 E(NOE )=46.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-949.228 E(kin)=7205.379 temperature=503.075 | | Etotal =-8154.606 grad(E)=35.745 E(BOND)=2296.342 E(ANGL)=2065.673 | | E(DIHE)=1563.967 E(IMPR)=164.352 E(VDW )=570.407 E(ELEC)=-14872.590 | | E(HARM)=0.000 E(CDIH)=12.606 E(NCS )=0.000 E(NOE )=44.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.768 E(kin)=62.327 temperature=4.352 | | Etotal =118.317 grad(E)=0.550 E(BOND)=59.863 E(ANGL)=48.871 | | E(DIHE)=19.965 E(IMPR)=5.503 E(VDW )=30.234 E(ELEC)=104.769 | | E(HARM)=0.000 E(CDIH)=4.369 E(NCS )=0.000 E(NOE )=11.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-522.093 E(kin)=7203.414 temperature=502.938 | | Etotal =-7725.506 grad(E)=36.278 E(BOND)=2357.055 E(ANGL)=2056.376 | | E(DIHE)=1677.828 E(IMPR)=155.899 E(VDW )=581.235 E(ELEC)=-14604.217 | | E(HARM)=0.000 E(CDIH)=13.805 E(NCS )=0.000 E(NOE )=36.513 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=361.634 E(kin)=63.472 temperature=4.432 | | Etotal =372.338 grad(E)=0.622 E(BOND)=81.482 E(ANGL)=71.301 | | E(DIHE)=135.382 E(IMPR)=13.876 E(VDW )=82.655 E(ELEC)=222.906 | | E(HARM)=0.000 E(CDIH)=4.878 E(NCS )=0.000 E(NOE )=9.436 | | 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 462792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467988 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1367.572 E(kin)=7128.044 temperature=497.675 | | Etotal =-8495.616 grad(E)=35.962 E(BOND)=2262.273 E(ANGL)=2116.080 | | E(DIHE)=1541.551 E(IMPR)=175.557 E(VDW )=666.587 E(ELEC)=-15318.380 | | E(HARM)=0.000 E(CDIH)=19.956 E(NCS )=0.000 E(NOE )=40.760 | | 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)=-1240.302 E(kin)=7197.137 temperature=502.499 | | Etotal =-8437.439 grad(E)=35.368 E(BOND)=2255.354 E(ANGL)=2072.410 | | E(DIHE)=1538.532 E(IMPR)=173.349 E(VDW )=656.898 E(ELEC)=-15194.262 | | E(HARM)=0.000 E(CDIH)=14.625 E(NCS )=0.000 E(NOE )=45.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=74.479 E(kin)=55.684 temperature=3.888 | | Etotal =87.249 grad(E)=0.412 E(BOND)=54.073 E(ANGL)=39.030 | | E(DIHE)=10.530 E(IMPR)=9.566 E(VDW )=23.685 E(ELEC)=76.213 | | E(HARM)=0.000 E(CDIH)=4.825 E(NCS )=0.000 E(NOE )=3.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-701.645 E(kin)=7201.845 temperature=502.828 | | Etotal =-7903.489 grad(E)=36.050 E(BOND)=2331.630 E(ANGL)=2060.384 | | E(DIHE)=1643.004 E(IMPR)=160.262 E(VDW )=600.150 E(ELEC)=-14751.728 | | E(HARM)=0.000 E(CDIH)=14.010 E(NCS )=0.000 E(NOE )=38.798 | | 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 200 steps ----------------------- | E(kin)+E(total)=442.931 E(kin)=61.677 temperature=4.306 | | Etotal =448.234 grad(E)=0.699 E(BOND)=87.463 E(ANGL)=65.130 | | E(DIHE)=131.954 E(IMPR)=14.979 E(VDW )=79.609 E(ELEC)=322.485 | | E(HARM)=0.000 E(CDIH)=4.878 E(NCS )=0.000 E(NOE )=9.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475529 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1402.805 E(kin)=7216.332 temperature=503.840 | | Etotal =-8619.137 grad(E)=35.095 E(BOND)=2226.118 E(ANGL)=2109.132 | | E(DIHE)=1544.711 E(IMPR)=179.901 E(VDW )=576.392 E(ELEC)=-15316.770 | | E(HARM)=0.000 E(CDIH)=24.782 E(NCS )=0.000 E(NOE )=36.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1403.273 E(kin)=7166.279 temperature=500.345 | | Etotal =-8569.552 grad(E)=35.190 E(BOND)=2239.728 E(ANGL)=2090.087 | | E(DIHE)=1534.172 E(IMPR)=173.791 E(VDW )=615.113 E(ELEC)=-15282.904 | | E(HARM)=0.000 E(CDIH)=16.673 E(NCS )=0.000 E(NOE )=43.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.220 E(kin)=55.390 temperature=3.867 | | Etotal =60.109 grad(E)=0.522 E(BOND)=48.102 E(ANGL)=46.497 | | E(DIHE)=8.874 E(IMPR)=4.658 E(VDW )=35.188 E(ELEC)=45.133 | | E(HARM)=0.000 E(CDIH)=4.592 E(NCS )=0.000 E(NOE )=5.830 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-841.971 E(kin)=7194.731 temperature=502.331 | | Etotal =-8036.702 grad(E)=35.878 E(BOND)=2313.250 E(ANGL)=2066.325 | | E(DIHE)=1621.237 E(IMPR)=162.967 E(VDW )=603.143 E(ELEC)=-14857.963 | | E(HARM)=0.000 E(CDIH)=14.542 E(NCS )=0.000 E(NOE )=39.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=485.567 E(kin)=62.123 temperature=4.337 | | Etotal =482.116 grad(E)=0.751 E(BOND)=89.073 E(ANGL)=62.985 | | E(DIHE)=125.859 E(IMPR)=14.599 E(VDW )=73.168 E(ELEC)=358.815 | | E(HARM)=0.000 E(CDIH)=4.939 E(NCS )=0.000 E(NOE )=8.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482869 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1698.986 E(kin)=7129.363 temperature=497.767 | | Etotal =-8828.349 grad(E)=34.724 E(BOND)=2277.823 E(ANGL)=2018.141 | | E(DIHE)=1562.318 E(IMPR)=179.546 E(VDW )=613.023 E(ELEC)=-15549.031 | | E(HARM)=0.000 E(CDIH)=25.361 E(NCS )=0.000 E(NOE )=44.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1515.485 E(kin)=7195.360 temperature=502.375 | | Etotal =-8710.845 grad(E)=35.089 E(BOND)=2234.942 E(ANGL)=2066.885 | | E(DIHE)=1547.603 E(IMPR)=179.620 E(VDW )=597.435 E(ELEC)=-15395.997 | | E(HARM)=0.000 E(CDIH)=19.546 E(NCS )=0.000 E(NOE )=39.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=94.611 E(kin)=47.478 temperature=3.315 | | Etotal =116.618 grad(E)=0.430 E(BOND)=47.531 E(ANGL)=45.136 | | E(DIHE)=9.142 E(IMPR)=6.414 E(VDW )=36.586 E(ELEC)=61.376 | | E(HARM)=0.000 E(CDIH)=4.656 E(NCS )=0.000 E(NOE )=4.485 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-954.223 E(kin)=7194.836 temperature=502.339 | | Etotal =-8149.059 grad(E)=35.747 E(BOND)=2300.198 E(ANGL)=2066.418 | | E(DIHE)=1608.965 E(IMPR)=165.743 E(VDW )=602.192 E(ELEC)=-14947.635 | | E(HARM)=0.000 E(CDIH)=15.376 E(NCS )=0.000 E(NOE )=39.684 | | 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 300 steps ----------------------- | E(kin)+E(total)=510.856 E(kin)=59.931 temperature=4.184 | | Etotal =509.003 grad(E)=0.766 E(BOND)=88.543 E(ANGL)=60.378 | | E(DIHE)=118.183 E(IMPR)=14.933 E(VDW )=68.475 E(ELEC)=384.868 | | E(HARM)=0.000 E(CDIH)=5.236 E(NCS )=0.000 E(NOE )=8.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491357 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1847.931 E(kin)=7233.896 temperature=505.066 | | Etotal =-9081.827 grad(E)=34.302 E(BOND)=2245.231 E(ANGL)=1949.803 | | E(DIHE)=1556.053 E(IMPR)=194.568 E(VDW )=735.955 E(ELEC)=-15821.129 | | E(HARM)=0.000 E(CDIH)=9.220 E(NCS )=0.000 E(NOE )=48.473 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1750.763 E(kin)=7181.464 temperature=501.405 | | Etotal =-8932.227 grad(E)=34.908 E(BOND)=2215.615 E(ANGL)=2003.995 | | E(DIHE)=1556.128 E(IMPR)=187.424 E(VDW )=654.675 E(ELEC)=-15610.880 | | E(HARM)=0.000 E(CDIH)=14.364 E(NCS )=0.000 E(NOE )=46.453 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.378 E(kin)=48.278 temperature=3.371 | | Etotal =77.157 grad(E)=0.441 E(BOND)=43.890 E(ANGL)=33.764 | | E(DIHE)=8.499 E(IMPR)=8.587 E(VDW )=44.610 E(ELEC)=70.527 | | E(HARM)=0.000 E(CDIH)=5.281 E(NCS )=0.000 E(NOE )=6.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1068.014 E(kin)=7192.926 temperature=502.205 | | Etotal =-8260.940 grad(E)=35.627 E(BOND)=2288.115 E(ANGL)=2057.501 | | E(DIHE)=1601.417 E(IMPR)=168.840 E(VDW )=609.689 E(ELEC)=-15042.385 | | E(HARM)=0.000 E(CDIH)=15.232 E(NCS )=0.000 E(NOE )=40.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=549.327 E(kin)=58.596 temperature=4.091 | | Etotal =545.918 grad(E)=0.785 E(BOND)=88.719 E(ANGL)=61.357 | | E(DIHE)=111.014 E(IMPR)=16.100 E(VDW )=68.122 E(ELEC)=426.073 | | E(HARM)=0.000 E(CDIH)=5.254 E(NCS )=0.000 E(NOE )=8.449 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 493710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500163 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1921.512 E(kin)=7208.610 temperature=503.300 | | Etotal =-9130.122 grad(E)=34.916 E(BOND)=2265.488 E(ANGL)=2001.450 | | E(DIHE)=1545.900 E(IMPR)=173.513 E(VDW )=759.634 E(ELEC)=-15936.374 | | E(HARM)=0.000 E(CDIH)=12.186 E(NCS )=0.000 E(NOE )=48.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1916.514 E(kin)=7171.084 temperature=500.680 | | Etotal =-9087.598 grad(E)=34.798 E(BOND)=2205.687 E(ANGL)=2013.873 | | E(DIHE)=1555.481 E(IMPR)=192.981 E(VDW )=759.547 E(ELEC)=-15863.702 | | E(HARM)=0.000 E(CDIH)=10.971 E(NCS )=0.000 E(NOE )=37.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.056 E(kin)=42.677 temperature=2.980 | | Etotal =48.214 grad(E)=0.232 E(BOND)=59.732 E(ANGL)=27.859 | | E(DIHE)=9.600 E(IMPR)=6.962 E(VDW )=32.172 E(ELEC)=56.432 | | E(HARM)=0.000 E(CDIH)=2.594 E(NCS )=0.000 E(NOE )=4.829 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-1174.077 E(kin)=7190.196 temperature=502.015 | | Etotal =-8364.272 grad(E)=35.523 E(BOND)=2277.811 E(ANGL)=2052.047 | | E(DIHE)=1595.675 E(IMPR)=171.858 E(VDW )=628.421 E(ELEC)=-15145.049 | | E(HARM)=0.000 E(CDIH)=14.699 E(NCS )=0.000 E(NOE )=40.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=585.609 E(kin)=57.308 temperature=4.001 | | Etotal =579.488 grad(E)=0.788 E(BOND)=89.868 E(ANGL)=59.995 | | E(DIHE)=105.005 E(IMPR)=17.222 E(VDW )=81.524 E(ELEC)=482.726 | | E(HARM)=0.000 E(CDIH)=5.195 E(NCS )=0.000 E(NOE )=8.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 502525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511265 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1997.775 E(kin)=7206.537 temperature=503.156 | | Etotal =-9204.312 grad(E)=34.287 E(BOND)=2159.942 E(ANGL)=2022.449 | | E(DIHE)=1532.132 E(IMPR)=201.322 E(VDW )=767.011 E(ELEC)=-15935.905 | | E(HARM)=0.000 E(CDIH)=14.108 E(NCS )=0.000 E(NOE )=34.630 | | 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)=-1963.626 E(kin)=7169.482 temperature=500.569 | | Etotal =-9133.109 grad(E)=34.776 E(BOND)=2198.702 E(ANGL)=2031.404 | | E(DIHE)=1540.356 E(IMPR)=192.658 E(VDW )=772.067 E(ELEC)=-15920.773 | | E(HARM)=0.000 E(CDIH)=12.860 E(NCS )=0.000 E(NOE )=39.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.834 E(kin)=45.213 temperature=3.157 | | Etotal =48.996 grad(E)=0.272 E(BOND)=54.973 E(ANGL)=34.665 | | E(DIHE)=4.743 E(IMPR)=10.553 E(VDW )=21.352 E(ELEC)=49.356 | | E(HARM)=0.000 E(CDIH)=4.022 E(NCS )=0.000 E(NOE )=6.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1261.804 E(kin)=7187.894 temperature=501.854 | | Etotal =-8449.699 grad(E)=35.440 E(BOND)=2269.021 E(ANGL)=2049.753 | | E(DIHE)=1589.528 E(IMPR)=174.169 E(VDW )=644.382 E(ELEC)=-15231.241 | | E(HARM)=0.000 E(CDIH)=14.495 E(NCS )=0.000 E(NOE )=40.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=605.369 E(kin)=56.469 temperature=3.943 | | Etotal =597.614 grad(E)=0.785 E(BOND)=90.182 E(ANGL)=58.095 | | E(DIHE)=100.527 E(IMPR)=17.854 E(VDW )=89.422 E(ELEC)=516.561 | | E(HARM)=0.000 E(CDIH)=5.110 E(NCS )=0.000 E(NOE )=7.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 513099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520485 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1990.431 E(kin)=7217.785 temperature=503.941 | | Etotal =-9208.216 grad(E)=34.039 E(BOND)=2250.669 E(ANGL)=1977.368 | | E(DIHE)=1566.476 E(IMPR)=195.002 E(VDW )=721.362 E(ELEC)=-15962.785 | | E(HARM)=0.000 E(CDIH)=8.248 E(NCS )=0.000 E(NOE )=35.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1993.161 E(kin)=7160.283 temperature=499.926 | | Etotal =-9153.445 grad(E)=34.732 E(BOND)=2183.156 E(ANGL)=2039.787 | | E(DIHE)=1556.337 E(IMPR)=206.386 E(VDW )=685.718 E(ELEC)=-15877.355 | | E(HARM)=0.000 E(CDIH)=13.473 E(NCS )=0.000 E(NOE )=39.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.424 E(kin)=38.446 temperature=2.684 | | Etotal =41.612 grad(E)=0.301 E(BOND)=55.885 E(ANGL)=33.406 | | E(DIHE)=11.191 E(IMPR)=6.075 E(VDW )=44.768 E(ELEC)=49.541 | | E(HARM)=0.000 E(CDIH)=3.959 E(NCS )=0.000 E(NOE )=5.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1334.940 E(kin)=7185.133 temperature=501.661 | | Etotal =-8520.073 grad(E)=35.369 E(BOND)=2260.435 E(ANGL)=2048.757 | | E(DIHE)=1586.209 E(IMPR)=177.391 E(VDW )=648.516 E(ELEC)=-15295.852 | | E(HARM)=0.000 E(CDIH)=14.393 E(NCS )=0.000 E(NOE )=40.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=614.813 E(kin)=55.555 temperature=3.879 | | Etotal =605.124 grad(E)=0.780 E(BOND)=91.079 E(ANGL)=56.197 | | E(DIHE)=95.952 E(IMPR)=19.596 E(VDW )=86.896 E(ELEC)=527.227 | | E(HARM)=0.000 E(CDIH)=5.017 E(NCS )=0.000 E(NOE )=7.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 521920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527307 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2157.405 E(kin)=7221.418 temperature=504.195 | | Etotal =-9378.823 grad(E)=34.120 E(BOND)=2189.459 E(ANGL)=1942.012 | | E(DIHE)=1530.238 E(IMPR)=178.387 E(VDW )=618.797 E(ELEC)=-15913.172 | | E(HARM)=0.000 E(CDIH)=22.274 E(NCS )=0.000 E(NOE )=53.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2086.372 E(kin)=7182.204 temperature=501.457 | | Etotal =-9268.576 grad(E)=34.593 E(BOND)=2169.069 E(ANGL)=2018.533 | | E(DIHE)=1540.987 E(IMPR)=183.753 E(VDW )=641.552 E(ELEC)=-15881.508 | | E(HARM)=0.000 E(CDIH)=14.695 E(NCS )=0.000 E(NOE )=44.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.774 E(kin)=50.627 temperature=3.535 | | Etotal =70.784 grad(E)=0.419 E(BOND)=67.052 E(ANGL)=46.188 | | E(DIHE)=10.195 E(IMPR)=11.632 E(VDW )=37.012 E(ELEC)=45.848 | | E(HARM)=0.000 E(CDIH)=3.705 E(NCS )=0.000 E(NOE )=8.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1403.252 E(kin)=7184.867 temperature=501.643 | | Etotal =-8588.119 grad(E)=35.299 E(BOND)=2252.129 E(ANGL)=2046.009 | | E(DIHE)=1582.098 E(IMPR)=177.969 E(VDW )=647.883 E(ELEC)=-15349.094 | | E(HARM)=0.000 E(CDIH)=14.420 E(NCS )=0.000 E(NOE )=40.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=624.963 E(kin)=55.131 temperature=3.849 | | Etotal =616.153 grad(E)=0.787 E(BOND)=92.951 E(ANGL)=56.039 | | E(DIHE)=92.456 E(IMPR)=19.098 E(VDW )=83.624 E(ELEC)=530.317 | | E(HARM)=0.000 E(CDIH)=4.913 E(NCS )=0.000 E(NOE )=7.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 528934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534927 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2124.122 E(kin)=7188.149 temperature=501.872 | | Etotal =-9312.271 grad(E)=34.003 E(BOND)=2168.313 E(ANGL)=2000.490 | | E(DIHE)=1549.466 E(IMPR)=180.934 E(VDW )=597.386 E(ELEC)=-15869.719 | | E(HARM)=0.000 E(CDIH)=19.281 E(NCS )=0.000 E(NOE )=41.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2094.163 E(kin)=7156.156 temperature=499.638 | | Etotal =-9250.319 grad(E)=34.580 E(BOND)=2177.110 E(ANGL)=2040.352 | | E(DIHE)=1535.196 E(IMPR)=177.776 E(VDW )=642.395 E(ELEC)=-15880.656 | | E(HARM)=0.000 E(CDIH)=16.253 E(NCS )=0.000 E(NOE )=41.256 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.734 E(kin)=48.395 temperature=3.379 | | Etotal =51.432 grad(E)=0.355 E(BOND)=55.051 E(ANGL)=42.485 | | E(DIHE)=10.618 E(IMPR)=2.512 E(VDW )=32.982 E(ELEC)=43.753 | | E(HARM)=0.000 E(CDIH)=4.397 E(NCS )=0.000 E(NOE )=7.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1460.828 E(kin)=7182.474 temperature=501.476 | | Etotal =-8643.302 grad(E)=35.239 E(BOND)=2245.877 E(ANGL)=2045.538 | | E(DIHE)=1578.190 E(IMPR)=177.953 E(VDW )=647.425 E(ELEC)=-15393.390 | | E(HARM)=0.000 E(CDIH)=14.573 E(NCS )=0.000 E(NOE )=40.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=628.156 E(kin)=55.175 temperature=3.852 | | Etotal =617.839 grad(E)=0.786 E(BOND)=92.749 E(ANGL)=55.060 | | E(DIHE)=89.517 E(IMPR)=18.299 E(VDW )=80.642 E(ELEC)=528.719 | | E(HARM)=0.000 E(CDIH)=4.898 E(NCS )=0.000 E(NOE )=7.797 | | 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 536277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541270 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2180.845 E(kin)=7182.768 temperature=501.496 | | Etotal =-9363.613 grad(E)=34.280 E(BOND)=2099.427 E(ANGL)=1995.238 | | E(DIHE)=1499.054 E(IMPR)=188.731 E(VDW )=736.488 E(ELEC)=-15932.396 | | E(HARM)=0.000 E(CDIH)=13.378 E(NCS )=0.000 E(NOE )=36.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2162.565 E(kin)=7169.472 temperature=500.568 | | Etotal =-9332.037 grad(E)=34.529 E(BOND)=2166.060 E(ANGL)=2018.955 | | E(DIHE)=1520.756 E(IMPR)=189.582 E(VDW )=637.956 E(ELEC)=-15920.834 | | E(HARM)=0.000 E(CDIH)=17.900 E(NCS )=0.000 E(NOE )=37.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.002 E(kin)=42.674 temperature=2.979 | | Etotal =50.927 grad(E)=0.328 E(BOND)=60.092 E(ANGL)=33.984 | | E(DIHE)=14.842 E(IMPR)=5.924 E(VDW )=48.225 E(ELEC)=62.106 | | E(HARM)=0.000 E(CDIH)=3.301 E(NCS )=0.000 E(NOE )=3.511 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-1514.808 E(kin)=7181.474 temperature=501.406 | | Etotal =-8696.282 grad(E)=35.184 E(BOND)=2239.737 E(ANGL)=2043.493 | | E(DIHE)=1573.772 E(IMPR)=178.847 E(VDW )=646.697 E(ELEC)=-15433.963 | | E(HARM)=0.000 E(CDIH)=14.829 E(NCS )=0.000 E(NOE )=40.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=631.888 E(kin)=54.426 temperature=3.800 | | Etotal =621.484 grad(E)=0.784 E(BOND)=93.117 E(ANGL)=54.198 | | E(DIHE)=87.453 E(IMPR)=17.928 E(VDW )=78.665 E(ELEC)=527.343 | | E(HARM)=0.000 E(CDIH)=4.875 E(NCS )=0.000 E(NOE )=7.595 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 542635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547555 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2298.758 E(kin)=7174.014 temperature=500.885 | | Etotal =-9472.772 grad(E)=34.231 E(BOND)=2045.517 E(ANGL)=1995.562 | | E(DIHE)=1501.915 E(IMPR)=184.215 E(VDW )=681.162 E(ELEC)=-15947.602 | | E(HARM)=0.000 E(CDIH)=10.316 E(NCS )=0.000 E(NOE )=56.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2241.085 E(kin)=7175.589 temperature=500.995 | | Etotal =-9416.674 grad(E)=34.437 E(BOND)=2162.206 E(ANGL)=1985.731 | | E(DIHE)=1497.139 E(IMPR)=183.526 E(VDW )=676.499 E(ELEC)=-15975.827 | | E(HARM)=0.000 E(CDIH)=14.192 E(NCS )=0.000 E(NOE )=39.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.011 E(kin)=43.600 temperature=3.044 | | Etotal =74.879 grad(E)=0.358 E(BOND)=59.034 E(ANGL)=35.921 | | E(DIHE)=9.467 E(IMPR)=7.984 E(VDW )=39.476 E(ELEC)=46.820 | | E(HARM)=0.000 E(CDIH)=3.630 E(NCS )=0.000 E(NOE )=8.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1566.685 E(kin)=7181.054 temperature=501.376 | | Etotal =-8747.738 grad(E)=35.131 E(BOND)=2234.200 E(ANGL)=2039.367 | | E(DIHE)=1568.298 E(IMPR)=179.182 E(VDW )=648.826 E(ELEC)=-15472.668 | | E(HARM)=0.000 E(CDIH)=14.783 E(NCS )=0.000 E(NOE )=40.274 | | 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 700 steps ----------------------- | E(kin)+E(total)=637.206 E(kin)=53.747 temperature=3.753 | | Etotal =627.276 grad(E)=0.785 E(BOND)=93.269 E(ANGL)=55.145 | | E(DIHE)=86.589 E(IMPR)=17.449 E(VDW )=76.918 E(ELEC)=527.123 | | E(HARM)=0.000 E(CDIH)=4.800 E(NCS )=0.000 E(NOE )=7.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 548821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553328 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2173.065 E(kin)=7186.804 temperature=501.778 | | Etotal =-9359.869 grad(E)=34.589 E(BOND)=2074.681 E(ANGL)=2086.581 | | E(DIHE)=1478.640 E(IMPR)=182.921 E(VDW )=459.951 E(ELEC)=-15678.776 | | E(HARM)=0.000 E(CDIH)=4.778 E(NCS )=0.000 E(NOE )=31.355 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2176.725 E(kin)=7146.892 temperature=498.991 | | Etotal =-9323.617 grad(E)=34.582 E(BOND)=2164.427 E(ANGL)=2035.460 | | E(DIHE)=1493.664 E(IMPR)=190.285 E(VDW )=559.908 E(ELEC)=-15823.419 | | E(HARM)=0.000 E(CDIH)=14.078 E(NCS )=0.000 E(NOE )=41.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.976 E(kin)=43.507 temperature=3.038 | | Etotal =52.150 grad(E)=0.220 E(BOND)=61.223 E(ANGL)=38.407 | | E(DIHE)=12.091 E(IMPR)=8.692 E(VDW )=69.354 E(ELEC)=75.906 | | E(HARM)=0.000 E(CDIH)=4.211 E(NCS )=0.000 E(NOE )=6.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1607.354 E(kin)=7178.776 temperature=501.217 | | Etotal =-8786.130 grad(E)=35.094 E(BOND)=2229.548 E(ANGL)=2039.107 | | E(DIHE)=1563.322 E(IMPR)=179.922 E(VDW )=642.898 E(ELEC)=-15496.051 | | E(HARM)=0.000 E(CDIH)=14.736 E(NCS )=0.000 E(NOE )=40.388 | | 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 750 steps ----------------------- | E(kin)+E(total)=634.287 E(kin)=53.805 temperature=3.757 | | Etotal =622.945 grad(E)=0.773 E(BOND)=93.123 E(ANGL)=54.199 | | E(DIHE)=85.756 E(IMPR)=17.230 E(VDW )=79.590 E(ELEC)=517.082 | | E(HARM)=0.000 E(CDIH)=4.766 E(NCS )=0.000 E(NOE )=7.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557684 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2251.952 E(kin)=7183.618 temperature=501.555 | | Etotal =-9435.569 grad(E)=34.791 E(BOND)=2096.107 E(ANGL)=2031.929 | | E(DIHE)=1471.097 E(IMPR)=191.295 E(VDW )=524.676 E(ELEC)=-15805.476 | | E(HARM)=0.000 E(CDIH)=21.941 E(NCS )=0.000 E(NOE )=32.860 | | 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)=-2227.739 E(kin)=7173.056 temperature=500.818 | | Etotal =-9400.795 grad(E)=34.504 E(BOND)=2143.241 E(ANGL)=2022.814 | | E(DIHE)=1490.427 E(IMPR)=191.365 E(VDW )=466.760 E(ELEC)=-15763.415 | | E(HARM)=0.000 E(CDIH)=13.169 E(NCS )=0.000 E(NOE )=34.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.041 E(kin)=51.779 temperature=3.615 | | Etotal =56.619 grad(E)=0.280 E(BOND)=66.494 E(ANGL)=45.393 | | E(DIHE)=13.789 E(IMPR)=5.733 E(VDW )=23.874 E(ELEC)=64.321 | | E(HARM)=0.000 E(CDIH)=4.169 E(NCS )=0.000 E(NOE )=3.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1646.128 E(kin)=7178.419 temperature=501.192 | | Etotal =-8824.547 grad(E)=35.057 E(BOND)=2224.154 E(ANGL)=2038.088 | | E(DIHE)=1558.766 E(IMPR)=180.637 E(VDW )=631.889 E(ELEC)=-15512.761 | | E(HARM)=0.000 E(CDIH)=14.638 E(NCS )=0.000 E(NOE )=40.042 | | 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 800 steps ----------------------- | E(kin)+E(total)=632.293 E(kin)=53.698 temperature=3.749 | | Etotal =621.405 grad(E)=0.765 E(BOND)=94.036 E(ANGL)=53.836 | | E(DIHE)=84.957 E(IMPR)=16.972 E(VDW )=88.273 E(ELEC)=505.084 | | E(HARM)=0.000 E(CDIH)=4.746 E(NCS )=0.000 E(NOE )=7.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2328.147 E(kin)=7231.738 temperature=504.915 | | Etotal =-9559.885 grad(E)=34.247 E(BOND)=2095.780 E(ANGL)=2001.798 | | E(DIHE)=1520.544 E(IMPR)=169.922 E(VDW )=542.575 E(ELEC)=-15929.600 | | E(HARM)=0.000 E(CDIH)=13.533 E(NCS )=0.000 E(NOE )=25.563 | | 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)=-2265.178 E(kin)=7170.285 temperature=500.625 | | Etotal =-9435.463 grad(E)=34.466 E(BOND)=2142.558 E(ANGL)=2001.109 | | E(DIHE)=1501.177 E(IMPR)=180.130 E(VDW )=568.698 E(ELEC)=-15879.739 | | E(HARM)=0.000 E(CDIH)=16.112 E(NCS )=0.000 E(NOE )=34.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.732 E(kin)=46.445 temperature=3.243 | | Etotal =56.669 grad(E)=0.347 E(BOND)=60.525 E(ANGL)=32.961 | | E(DIHE)=14.717 E(IMPR)=6.922 E(VDW )=24.801 E(ELEC)=49.815 | | E(HARM)=0.000 E(CDIH)=5.236 E(NCS )=0.000 E(NOE )=7.817 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1682.543 E(kin)=7177.940 temperature=501.159 | | Etotal =-8860.483 grad(E)=35.023 E(BOND)=2219.354 E(ANGL)=2035.913 | | E(DIHE)=1555.379 E(IMPR)=180.607 E(VDW )=628.172 E(ELEC)=-15534.348 | | E(HARM)=0.000 E(CDIH)=14.725 E(NCS )=0.000 E(NOE )=39.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=630.493 E(kin)=53.333 temperature=3.724 | | Etotal =619.904 grad(E)=0.760 E(BOND)=94.375 E(ANGL)=53.548 | | E(DIHE)=83.603 E(IMPR)=16.551 E(VDW )=87.126 E(ELEC)=497.700 | | E(HARM)=0.000 E(CDIH)=4.789 E(NCS )=0.000 E(NOE )=7.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565201 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2366.534 E(kin)=7131.772 temperature=497.936 | | Etotal =-9498.306 grad(E)=33.822 E(BOND)=2101.295 E(ANGL)=1994.571 | | E(DIHE)=1500.380 E(IMPR)=162.327 E(VDW )=583.414 E(ELEC)=-15890.303 | | E(HARM)=0.000 E(CDIH)=19.513 E(NCS )=0.000 E(NOE )=30.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2398.607 E(kin)=7161.911 temperature=500.040 | | Etotal =-9560.518 grad(E)=34.308 E(BOND)=2124.768 E(ANGL)=2003.898 | | E(DIHE)=1519.542 E(IMPR)=172.045 E(VDW )=563.958 E(ELEC)=-15990.472 | | E(HARM)=0.000 E(CDIH)=15.496 E(NCS )=0.000 E(NOE )=30.247 | | 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)=28.195 E(kin)=48.328 temperature=3.374 | | Etotal =53.431 grad(E)=0.351 E(BOND)=53.078 E(ANGL)=31.928 | | E(DIHE)=12.628 E(IMPR)=6.578 E(VDW )=29.218 E(ELEC)=53.958 | | E(HARM)=0.000 E(CDIH)=5.333 E(NCS )=0.000 E(NOE )=2.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1722.324 E(kin)=7177.050 temperature=501.097 | | Etotal =-8899.374 grad(E)=34.983 E(BOND)=2214.099 E(ANGL)=2034.134 | | E(DIHE)=1553.388 E(IMPR)=180.131 E(VDW )=624.605 E(ELEC)=-15559.688 | | E(HARM)=0.000 E(CDIH)=14.768 E(NCS )=0.000 E(NOE )=39.189 | | 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 900 steps ----------------------- | E(kin)+E(total)=634.338 E(kin)=53.194 temperature=3.714 | | Etotal =623.541 grad(E)=0.761 E(BOND)=95.067 E(ANGL)=53.090 | | E(DIHE)=81.716 E(IMPR)=16.278 E(VDW )=86.215 E(ELEC)=494.997 | | E(HARM)=0.000 E(CDIH)=4.824 E(NCS )=0.000 E(NOE )=7.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567546 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2187.543 E(kin)=7278.736 temperature=508.197 | | Etotal =-9466.279 grad(E)=34.253 E(BOND)=2089.234 E(ANGL)=1955.373 | | E(DIHE)=1505.979 E(IMPR)=172.709 E(VDW )=495.112 E(ELEC)=-15728.421 | | E(HARM)=0.000 E(CDIH)=12.496 E(NCS )=0.000 E(NOE )=31.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2248.146 E(kin)=7144.805 temperature=498.846 | | Etotal =-9392.951 grad(E)=34.408 E(BOND)=2142.527 E(ANGL)=1996.581 | | E(DIHE)=1510.532 E(IMPR)=167.426 E(VDW )=573.319 E(ELEC)=-15832.374 | | E(HARM)=0.000 E(CDIH)=13.673 E(NCS )=0.000 E(NOE )=35.364 | | 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 50 steps ----------------------- | E(kin)+E(total)=58.198 E(kin)=45.877 temperature=3.203 | | Etotal =64.500 grad(E)=0.314 E(BOND)=42.486 E(ANGL)=35.113 | | E(DIHE)=8.062 E(IMPR)=7.887 E(VDW )=36.802 E(ELEC)=70.909 | | E(HARM)=0.000 E(CDIH)=4.462 E(NCS )=0.000 E(NOE )=2.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1749.999 E(kin)=7175.353 temperature=500.978 | | Etotal =-8925.352 grad(E)=34.953 E(BOND)=2210.332 E(ANGL)=2032.158 | | E(DIHE)=1551.132 E(IMPR)=179.463 E(VDW )=621.905 E(ELEC)=-15574.040 | | E(HARM)=0.000 E(CDIH)=14.710 E(NCS )=0.000 E(NOE )=38.988 | | 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 950 steps ----------------------- | E(kin)+E(total)=628.626 E(kin)=53.323 temperature=3.723 | | Etotal =617.014 grad(E)=0.755 E(BOND)=94.406 E(ANGL)=52.966 | | E(DIHE)=80.131 E(IMPR)=16.197 E(VDW )=85.113 E(ELEC)=485.899 | | E(HARM)=0.000 E(CDIH)=4.812 E(NCS )=0.000 E(NOE )=7.625 | | 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 568024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569800 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2447.012 E(kin)=7164.488 temperature=500.220 | | Etotal =-9611.500 grad(E)=34.271 E(BOND)=2064.230 E(ANGL)=2042.804 | | E(DIHE)=1510.147 E(IMPR)=167.119 E(VDW )=478.481 E(ELEC)=-15930.042 | | E(HARM)=0.000 E(CDIH)=20.680 E(NCS )=0.000 E(NOE )=35.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2350.139 E(kin)=7191.218 temperature=502.086 | | Etotal =-9541.357 grad(E)=34.271 E(BOND)=2132.470 E(ANGL)=1984.280 | | E(DIHE)=1504.438 E(IMPR)=166.658 E(VDW )=472.892 E(ELEC)=-15852.854 | | E(HARM)=0.000 E(CDIH)=12.749 E(NCS )=0.000 E(NOE )=38.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.770 E(kin)=41.161 temperature=2.874 | | Etotal =55.762 grad(E)=0.211 E(BOND)=44.469 E(ANGL)=28.130 | | E(DIHE)=9.239 E(IMPR)=5.099 E(VDW )=20.400 E(ELEC)=64.203 | | E(HARM)=0.000 E(CDIH)=4.214 E(NCS )=0.000 E(NOE )=4.498 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1780.006 E(kin)=7176.146 temperature=501.034 | | Etotal =-8956.152 grad(E)=34.919 E(BOND)=2206.439 E(ANGL)=2029.764 | | E(DIHE)=1548.797 E(IMPR)=178.823 E(VDW )=614.455 E(ELEC)=-15587.981 | | E(HARM)=0.000 E(CDIH)=14.612 E(NCS )=0.000 E(NOE )=38.939 | | 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 1000 steps ----------------------- | E(kin)+E(total)=626.643 E(kin)=52.894 temperature=3.693 | | Etotal =616.320 grad(E)=0.752 E(BOND)=94.094 E(ANGL)=53.043 | | E(DIHE)=78.790 E(IMPR)=16.072 E(VDW )=89.205 E(ELEC)=477.694 | | E(HARM)=0.000 E(CDIH)=4.803 E(NCS )=0.000 E(NOE )=7.502 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 570152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572563 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2264.697 E(kin)=7144.119 temperature=498.798 | | Etotal =-9408.816 grad(E)=34.106 E(BOND)=2116.481 E(ANGL)=2011.214 | | E(DIHE)=1509.461 E(IMPR)=157.669 E(VDW )=522.869 E(ELEC)=-15767.681 | | E(HARM)=0.000 E(CDIH)=7.183 E(NCS )=0.000 E(NOE )=33.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2363.887 E(kin)=7137.686 temperature=498.349 | | Etotal =-9501.573 grad(E)=34.244 E(BOND)=2137.255 E(ANGL)=1999.134 | | E(DIHE)=1512.797 E(IMPR)=165.963 E(VDW )=525.217 E(ELEC)=-15887.496 | | E(HARM)=0.000 E(CDIH)=10.277 E(NCS )=0.000 E(NOE )=35.280 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.289 E(kin)=38.813 temperature=2.710 | | Etotal =77.804 grad(E)=0.312 E(BOND)=40.535 E(ANGL)=25.758 | | E(DIHE)=9.692 E(IMPR)=4.687 E(VDW )=63.410 E(ELEC)=63.506 | | E(HARM)=0.000 E(CDIH)=4.571 E(NCS )=0.000 E(NOE )=5.409 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-1807.810 E(kin)=7174.315 temperature=500.906 | | Etotal =-8982.124 grad(E)=34.887 E(BOND)=2203.145 E(ANGL)=2028.305 | | E(DIHE)=1547.083 E(IMPR)=178.210 E(VDW )=610.205 E(ELEC)=-15602.244 | | E(HARM)=0.000 E(CDIH)=14.406 E(NCS )=0.000 E(NOE )=38.765 | | 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 1050 steps ----------------------- | E(kin)+E(total)=624.222 E(kin)=52.947 temperature=3.697 | | Etotal =612.815 grad(E)=0.751 E(BOND)=93.421 E(ANGL)=52.476 | | E(DIHE)=77.301 E(IMPR)=15.955 E(VDW )=90.174 E(ELEC)=470.729 | | E(HARM)=0.000 E(CDIH)=4.880 E(NCS )=0.000 E(NOE )=7.457 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 572878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2282.206 E(kin)=7170.565 temperature=500.644 | | Etotal =-9452.771 grad(E)=34.241 E(BOND)=2118.519 E(ANGL)=2032.238 | | E(DIHE)=1529.703 E(IMPR)=168.908 E(VDW )=479.720 E(ELEC)=-15834.542 | | E(HARM)=0.000 E(CDIH)=15.791 E(NCS )=0.000 E(NOE )=36.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2321.629 E(kin)=7163.779 temperature=500.170 | | Etotal =-9485.408 grad(E)=34.305 E(BOND)=2137.448 E(ANGL)=2002.372 | | E(DIHE)=1490.486 E(IMPR)=163.962 E(VDW )=501.732 E(ELEC)=-15830.691 | | E(HARM)=0.000 E(CDIH)=12.946 E(NCS )=0.000 E(NOE )=36.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.246 E(kin)=45.397 temperature=3.170 | | Etotal =52.603 grad(E)=0.151 E(BOND)=45.760 E(ANGL)=24.783 | | E(DIHE)=19.507 E(IMPR)=3.449 E(VDW )=12.727 E(ELEC)=35.100 | | E(HARM)=0.000 E(CDIH)=4.091 E(NCS )=0.000 E(NOE )=3.684 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1831.165 E(kin)=7173.836 temperature=500.872 | | Etotal =-9005.001 grad(E)=34.860 E(BOND)=2200.159 E(ANGL)=2027.127 | | E(DIHE)=1544.511 E(IMPR)=177.563 E(VDW )=605.275 E(ELEC)=-15612.628 | | E(HARM)=0.000 E(CDIH)=14.339 E(NCS )=0.000 E(NOE )=38.654 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=619.244 E(kin)=52.673 temperature=3.678 | | Etotal =607.938 grad(E)=0.744 E(BOND)=92.807 E(ANGL)=51.824 | | E(DIHE)=76.551 E(IMPR)=15.885 E(VDW )=90.992 E(ELEC)=462.422 | | E(HARM)=0.000 E(CDIH)=4.857 E(NCS )=0.000 E(NOE )=7.345 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 574191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575240 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2396.208 E(kin)=7138.879 temperature=498.432 | | Etotal =-9535.086 grad(E)=34.514 E(BOND)=2184.311 E(ANGL)=1952.637 | | E(DIHE)=1459.757 E(IMPR)=163.450 E(VDW )=438.046 E(ELEC)=-15775.149 | | E(HARM)=0.000 E(CDIH)=15.182 E(NCS )=0.000 E(NOE )=26.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2333.650 E(kin)=7176.260 temperature=501.042 | | Etotal =-9509.910 grad(E)=34.349 E(BOND)=2148.769 E(ANGL)=1995.703 | | E(DIHE)=1495.152 E(IMPR)=163.482 E(VDW )=483.347 E(ELEC)=-15839.114 | | E(HARM)=0.000 E(CDIH)=11.833 E(NCS )=0.000 E(NOE )=30.919 | | 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)=36.668 E(kin)=50.925 temperature=3.556 | | Etotal =61.665 grad(E)=0.379 E(BOND)=51.810 E(ANGL)=37.081 | | E(DIHE)=22.522 E(IMPR)=6.091 E(VDW )=33.225 E(ELEC)=58.687 | | E(HARM)=0.000 E(CDIH)=3.213 E(NCS )=0.000 E(NOE )=6.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1853.012 E(kin)=7173.941 temperature=500.880 | | Etotal =-9026.953 grad(E)=34.838 E(BOND)=2197.924 E(ANGL)=2025.760 | | E(DIHE)=1542.365 E(IMPR)=176.950 E(VDW )=599.973 E(ELEC)=-15622.475 | | E(HARM)=0.000 E(CDIH)=14.230 E(NCS )=0.000 E(NOE )=38.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=614.288 E(kin)=52.601 temperature=3.673 | | Etotal =603.562 grad(E)=0.740 E(BOND)=92.007 E(ANGL)=51.670 | | E(DIHE)=75.688 E(IMPR)=15.850 E(VDW )=92.660 E(ELEC)=454.775 | | E(HARM)=0.000 E(CDIH)=4.824 E(NCS )=0.000 E(NOE )=7.461 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575323 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2321.557 E(kin)=7199.482 temperature=502.663 | | Etotal =-9521.039 grad(E)=34.215 E(BOND)=2164.740 E(ANGL)=1968.284 | | E(DIHE)=1452.789 E(IMPR)=166.185 E(VDW )=449.433 E(ELEC)=-15763.976 | | E(HARM)=0.000 E(CDIH)=13.168 E(NCS )=0.000 E(NOE )=28.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2348.813 E(kin)=7153.068 temperature=499.422 | | Etotal =-9501.881 grad(E)=34.297 E(BOND)=2139.372 E(ANGL)=1980.720 | | E(DIHE)=1460.452 E(IMPR)=164.215 E(VDW )=462.941 E(ELEC)=-15755.868 | | E(HARM)=0.000 E(CDIH)=10.555 E(NCS )=0.000 E(NOE )=35.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.899 E(kin)=43.124 temperature=3.011 | | Etotal =49.367 grad(E)=0.282 E(BOND)=41.353 E(ANGL)=46.643 | | E(DIHE)=6.214 E(IMPR)=8.457 E(VDW )=29.481 E(ELEC)=43.170 | | E(HARM)=0.000 E(CDIH)=4.082 E(NCS )=0.000 E(NOE )=4.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1873.671 E(kin)=7173.071 temperature=500.819 | | Etotal =-9046.742 grad(E)=34.815 E(BOND)=2195.485 E(ANGL)=2023.884 | | E(DIHE)=1538.952 E(IMPR)=176.420 E(VDW )=594.264 E(ELEC)=-15628.033 | | E(HARM)=0.000 E(CDIH)=14.077 E(NCS )=0.000 E(NOE )=38.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=609.498 E(kin)=52.407 temperature=3.659 | | Etotal =598.512 grad(E)=0.734 E(BOND)=91.218 E(ANGL)=52.251 | | E(DIHE)=75.892 E(IMPR)=15.818 E(VDW )=94.943 E(ELEC)=446.084 | | E(HARM)=0.000 E(CDIH)=4.851 E(NCS )=0.000 E(NOE )=7.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575142 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2334.642 E(kin)=7131.591 temperature=497.923 | | Etotal =-9466.233 grad(E)=34.424 E(BOND)=2202.543 E(ANGL)=2002.865 | | E(DIHE)=1458.458 E(IMPR)=172.423 E(VDW )=463.242 E(ELEC)=-15818.635 | | E(HARM)=0.000 E(CDIH)=14.633 E(NCS )=0.000 E(NOE )=38.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2370.541 E(kin)=7161.626 temperature=500.020 | | Etotal =-9532.167 grad(E)=34.305 E(BOND)=2137.789 E(ANGL)=1991.189 | | E(DIHE)=1466.292 E(IMPR)=168.865 E(VDW )=434.949 E(ELEC)=-15775.530 | | E(HARM)=0.000 E(CDIH)=14.157 E(NCS )=0.000 E(NOE )=30.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.605 E(kin)=37.722 temperature=2.634 | | Etotal =49.096 grad(E)=0.213 E(BOND)=39.883 E(ANGL)=30.067 | | E(DIHE)=12.872 E(IMPR)=4.286 E(VDW )=15.551 E(ELEC)=40.203 | | E(HARM)=0.000 E(CDIH)=3.792 E(NCS )=0.000 E(NOE )=4.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1893.546 E(kin)=7172.614 temperature=500.787 | | Etotal =-9066.159 grad(E)=34.795 E(BOND)=2193.177 E(ANGL)=2022.576 | | E(DIHE)=1536.045 E(IMPR)=176.118 E(VDW )=587.891 E(ELEC)=-15633.933 | | E(HARM)=0.000 E(CDIH)=14.080 E(NCS )=0.000 E(NOE )=37.887 | | 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 1250 steps ----------------------- | E(kin)+E(total)=605.111 E(kin)=51.947 temperature=3.627 | | Etotal =594.165 grad(E)=0.728 E(BOND)=90.440 E(ANGL)=51.944 | | E(DIHE)=75.753 E(IMPR)=15.593 E(VDW )=98.173 E(ELEC)=438.100 | | E(HARM)=0.000 E(CDIH)=4.814 E(NCS )=0.000 E(NOE )=7.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574039 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2249.509 E(kin)=7136.482 temperature=498.264 | | Etotal =-9385.991 grad(E)=34.283 E(BOND)=2190.478 E(ANGL)=1995.079 | | E(DIHE)=1466.069 E(IMPR)=167.809 E(VDW )=410.519 E(ELEC)=-15662.937 | | E(HARM)=0.000 E(CDIH)=14.557 E(NCS )=0.000 E(NOE )=32.435 | | 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)=-2283.731 E(kin)=7151.108 temperature=499.286 | | Etotal =-9434.838 grad(E)=34.456 E(BOND)=2146.600 E(ANGL)=2018.984 | | E(DIHE)=1464.968 E(IMPR)=169.392 E(VDW )=458.395 E(ELEC)=-15745.281 | | E(HARM)=0.000 E(CDIH)=13.059 E(NCS )=0.000 E(NOE )=39.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.536 E(kin)=40.917 temperature=2.857 | | Etotal =57.590 grad(E)=0.296 E(BOND)=32.714 E(ANGL)=28.620 | | E(DIHE)=6.985 E(IMPR)=3.983 E(VDW )=31.933 E(ELEC)=66.989 | | E(HARM)=0.000 E(CDIH)=3.269 E(NCS )=0.000 E(NOE )=6.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1908.553 E(kin)=7171.786 temperature=500.729 | | Etotal =-9080.339 grad(E)=34.782 E(BOND)=2191.385 E(ANGL)=2022.438 | | E(DIHE)=1533.311 E(IMPR)=175.859 E(VDW )=582.911 E(ELEC)=-15638.215 | | E(HARM)=0.000 E(CDIH)=14.041 E(NCS )=0.000 E(NOE )=37.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=598.146 E(kin)=51.732 temperature=3.612 | | Etotal =587.034 grad(E)=0.719 E(BOND)=89.365 E(ANGL)=51.248 | | E(DIHE)=75.541 E(IMPR)=15.364 E(VDW )=99.632 E(ELEC)=430.326 | | E(HARM)=0.000 E(CDIH)=4.767 E(NCS )=0.000 E(NOE )=7.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572708 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2298.567 E(kin)=7145.909 temperature=498.923 | | Etotal =-9444.476 grad(E)=34.218 E(BOND)=2162.698 E(ANGL)=2000.129 | | E(DIHE)=1438.769 E(IMPR)=173.086 E(VDW )=414.053 E(ELEC)=-15671.086 | | E(HARM)=0.000 E(CDIH)=14.356 E(NCS )=0.000 E(NOE )=23.519 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2265.140 E(kin)=7166.729 temperature=500.376 | | Etotal =-9431.870 grad(E)=34.458 E(BOND)=2137.374 E(ANGL)=2000.784 | | E(DIHE)=1462.646 E(IMPR)=160.034 E(VDW )=368.472 E(ELEC)=-15613.181 | | E(HARM)=0.000 E(CDIH)=14.096 E(NCS )=0.000 E(NOE )=37.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.252 E(kin)=41.977 temperature=2.931 | | Etotal =49.194 grad(E)=0.181 E(BOND)=38.448 E(ANGL)=33.238 | | E(DIHE)=7.846 E(IMPR)=5.655 E(VDW )=26.464 E(ELEC)=37.689 | | E(HARM)=0.000 E(CDIH)=5.074 E(NCS )=0.000 E(NOE )=6.311 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1921.760 E(kin)=7171.599 temperature=500.716 | | Etotal =-9093.359 grad(E)=34.770 E(BOND)=2189.385 E(ANGL)=2021.636 | | E(DIHE)=1530.694 E(IMPR)=175.273 E(VDW )=574.968 E(ELEC)=-15637.288 | | E(HARM)=0.000 E(CDIH)=14.043 E(NCS )=0.000 E(NOE )=37.930 | | 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 1350 steps ----------------------- | E(kin)+E(total)=590.848 E(kin)=51.413 temperature=3.590 | | Etotal =579.950 grad(E)=0.709 E(BOND)=88.595 E(ANGL)=50.860 | | E(DIHE)=75.336 E(IMPR)=15.409 E(VDW )=105.948 E(ELEC)=422.370 | | E(HARM)=0.000 E(CDIH)=4.779 E(NCS )=0.000 E(NOE )=7.365 | | 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 572239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571161 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2250.364 E(kin)=7213.823 temperature=503.664 | | Etotal =-9464.187 grad(E)=34.455 E(BOND)=2142.486 E(ANGL)=1931.324 | | E(DIHE)=1445.085 E(IMPR)=163.928 E(VDW )=302.205 E(ELEC)=-15489.989 | | E(HARM)=0.000 E(CDIH)=6.032 E(NCS )=0.000 E(NOE )=34.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2260.378 E(kin)=7158.440 temperature=499.798 | | Etotal =-9418.818 grad(E)=34.458 E(BOND)=2143.215 E(ANGL)=1997.451 | | E(DIHE)=1452.407 E(IMPR)=167.175 E(VDW )=400.242 E(ELEC)=-15626.480 | | E(HARM)=0.000 E(CDIH)=12.711 E(NCS )=0.000 E(NOE )=34.462 | | 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)=16.935 E(kin)=22.726 temperature=1.587 | | Etotal =24.778 grad(E)=0.124 E(BOND)=32.949 E(ANGL)=25.338 | | E(DIHE)=7.113 E(IMPR)=2.860 E(VDW )=51.619 E(ELEC)=63.703 | | E(HARM)=0.000 E(CDIH)=4.255 E(NCS )=0.000 E(NOE )=5.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1933.853 E(kin)=7171.129 temperature=500.684 | | Etotal =-9104.982 grad(E)=34.759 E(BOND)=2187.736 E(ANGL)=2020.772 | | E(DIHE)=1527.898 E(IMPR)=174.984 E(VDW )=568.728 E(ELEC)=-15636.902 | | E(HARM)=0.000 E(CDIH)=13.996 E(NCS )=0.000 E(NOE )=37.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=583.603 E(kin)=50.728 temperature=3.542 | | Etotal =572.713 grad(E)=0.699 E(BOND)=87.641 E(ANGL)=50.373 | | E(DIHE)=75.404 E(IMPR)=15.215 E(VDW )=109.410 E(ELEC)=414.939 | | E(HARM)=0.000 E(CDIH)=4.768 E(NCS )=0.000 E(NOE )=7.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571035 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2269.674 E(kin)=7158.354 temperature=499.792 | | Etotal =-9428.028 grad(E)=34.359 E(BOND)=2157.032 E(ANGL)=1959.313 | | E(DIHE)=1484.670 E(IMPR)=157.384 E(VDW )=378.425 E(ELEC)=-15606.721 | | E(HARM)=0.000 E(CDIH)=12.745 E(NCS )=0.000 E(NOE )=29.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2307.719 E(kin)=7161.553 temperature=500.015 | | Etotal =-9469.272 grad(E)=34.365 E(BOND)=2137.799 E(ANGL)=1971.936 | | E(DIHE)=1455.145 E(IMPR)=166.481 E(VDW )=354.158 E(ELEC)=-15602.891 | | E(HARM)=0.000 E(CDIH)=12.268 E(NCS )=0.000 E(NOE )=35.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.886 E(kin)=31.630 temperature=2.208 | | Etotal =38.700 grad(E)=0.111 E(BOND)=31.873 E(ANGL)=27.841 | | E(DIHE)=14.338 E(IMPR)=4.519 E(VDW )=20.301 E(ELEC)=55.703 | | E(HARM)=0.000 E(CDIH)=3.262 E(NCS )=0.000 E(NOE )=3.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1946.745 E(kin)=7170.799 temperature=500.660 | | Etotal =-9117.544 grad(E)=34.745 E(BOND)=2186.014 E(ANGL)=2019.088 | | E(DIHE)=1525.390 E(IMPR)=174.690 E(VDW )=561.329 E(ELEC)=-15635.729 | | E(HARM)=0.000 E(CDIH)=13.936 E(NCS )=0.000 E(NOE )=37.738 | | 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 1450 steps ----------------------- | E(kin)+E(total)=577.519 E(kin)=50.221 temperature=3.506 | | Etotal =566.709 grad(E)=0.691 E(BOND)=86.800 E(ANGL)=50.558 | | E(DIHE)=75.319 E(IMPR)=15.054 E(VDW )=114.477 E(ELEC)=407.901 | | E(HARM)=0.000 E(CDIH)=4.734 E(NCS )=0.000 E(NOE )=7.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570861 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2166.036 E(kin)=7121.070 temperature=497.188 | | Etotal =-9287.106 grad(E)=34.746 E(BOND)=2182.689 E(ANGL)=2024.606 | | E(DIHE)=1497.957 E(IMPR)=166.570 E(VDW )=394.282 E(ELEC)=-15612.052 | | E(HARM)=0.000 E(CDIH)=25.216 E(NCS )=0.000 E(NOE )=33.625 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2191.217 E(kin)=7147.940 temperature=499.064 | | Etotal =-9339.156 grad(E)=34.589 E(BOND)=2159.601 E(ANGL)=2022.553 | | E(DIHE)=1494.265 E(IMPR)=163.240 E(VDW )=396.031 E(ELEC)=-15622.129 | | E(HARM)=0.000 E(CDIH)=14.897 E(NCS )=0.000 E(NOE )=32.385 | | 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 50 steps ----------------------- | E(kin)+E(total)=46.176 E(kin)=35.752 temperature=2.496 | | Etotal =50.484 grad(E)=0.182 E(BOND)=37.278 E(ANGL)=40.958 | | E(DIHE)=4.786 E(IMPR)=5.345 E(VDW )=15.686 E(ELEC)=41.961 | | E(HARM)=0.000 E(CDIH)=3.634 E(NCS )=0.000 E(NOE )=3.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1954.894 E(kin)=7170.037 temperature=500.607 | | Etotal =-9124.931 grad(E)=34.740 E(BOND)=2185.134 E(ANGL)=2019.203 | | E(DIHE)=1524.352 E(IMPR)=174.309 E(VDW )=555.819 E(ELEC)=-15635.276 | | E(HARM)=0.000 E(CDIH)=13.968 E(NCS )=0.000 E(NOE )=37.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=569.568 E(kin)=49.975 temperature=3.489 | | Etotal =558.678 grad(E)=0.681 E(BOND)=85.743 E(ANGL)=50.271 | | E(DIHE)=74.269 E(IMPR)=14.975 E(VDW )=116.433 E(ELEC)=401.125 | | E(HARM)=0.000 E(CDIH)=4.705 E(NCS )=0.000 E(NOE )=7.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570132 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2303.823 E(kin)=7149.549 temperature=499.177 | | Etotal =-9453.372 grad(E)=34.690 E(BOND)=2113.337 E(ANGL)=2020.766 | | E(DIHE)=1445.715 E(IMPR)=161.506 E(VDW )=439.941 E(ELEC)=-15678.931 | | E(HARM)=0.000 E(CDIH)=7.184 E(NCS )=0.000 E(NOE )=37.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2251.327 E(kin)=7179.077 temperature=501.238 | | Etotal =-9430.404 grad(E)=34.580 E(BOND)=2163.635 E(ANGL)=2014.182 | | E(DIHE)=1470.138 E(IMPR)=177.281 E(VDW )=374.517 E(ELEC)=-15680.407 | | E(HARM)=0.000 E(CDIH)=13.584 E(NCS )=0.000 E(NOE )=36.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.369 E(kin)=37.690 temperature=2.631 | | Etotal =49.967 grad(E)=0.291 E(BOND)=43.144 E(ANGL)=34.327 | | E(DIHE)=16.159 E(IMPR)=6.127 E(VDW )=27.213 E(ELEC)=40.588 | | E(HARM)=0.000 E(CDIH)=3.849 E(NCS )=0.000 E(NOE )=5.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1964.456 E(kin)=7170.329 temperature=500.628 | | Etotal =-9134.785 grad(E)=34.735 E(BOND)=2184.440 E(ANGL)=2019.041 | | E(DIHE)=1522.603 E(IMPR)=174.405 E(VDW )=549.971 E(ELEC)=-15636.732 | | E(HARM)=0.000 E(CDIH)=13.956 E(NCS )=0.000 E(NOE )=37.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=562.808 E(kin)=49.652 temperature=3.467 | | Etotal =552.310 grad(E)=0.672 E(BOND)=84.789 E(ANGL)=49.844 | | E(DIHE)=73.743 E(IMPR)=14.782 E(VDW )=119.035 E(ELEC)=394.750 | | E(HARM)=0.000 E(CDIH)=4.680 E(NCS )=0.000 E(NOE )=7.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569874 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2232.565 E(kin)=7154.819 temperature=499.545 | | Etotal =-9387.384 grad(E)=34.922 E(BOND)=2158.543 E(ANGL)=2043.070 | | E(DIHE)=1463.990 E(IMPR)=179.723 E(VDW )=403.261 E(ELEC)=-15693.906 | | E(HARM)=0.000 E(CDIH)=13.136 E(NCS )=0.000 E(NOE )=44.798 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2281.696 E(kin)=7153.576 temperature=499.458 | | Etotal =-9435.272 grad(E)=34.604 E(BOND)=2154.882 E(ANGL)=1978.906 | | E(DIHE)=1455.486 E(IMPR)=170.755 E(VDW )=430.000 E(ELEC)=-15675.612 | | E(HARM)=0.000 E(CDIH)=15.854 E(NCS )=0.000 E(NOE )=34.457 | | 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)=39.626 E(kin)=41.546 temperature=2.901 | | Etotal =58.825 grad(E)=0.371 E(BOND)=36.422 E(ANGL)=37.637 | | E(DIHE)=7.422 E(IMPR)=11.554 E(VDW )=21.724 E(ELEC)=31.214 | | E(HARM)=0.000 E(CDIH)=5.630 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 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1974.370 E(kin)=7169.805 temperature=500.591 | | Etotal =-9144.175 grad(E)=34.731 E(BOND)=2183.516 E(ANGL)=2017.787 | | E(DIHE)=1520.506 E(IMPR)=174.291 E(VDW )=546.222 E(ELEC)=-15637.947 | | E(HARM)=0.000 E(CDIH)=14.015 E(NCS )=0.000 E(NOE )=37.435 | | 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 1600 steps ----------------------- | E(kin)+E(total)=556.731 E(kin)=49.505 temperature=3.456 | | Etotal =546.219 grad(E)=0.665 E(BOND)=83.859 E(ANGL)=49.998 | | E(DIHE)=73.527 E(IMPR)=14.706 E(VDW )=119.067 E(ELEC)=388.631 | | E(HARM)=0.000 E(CDIH)=4.725 E(NCS )=0.000 E(NOE )=7.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571108 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2118.715 E(kin)=7169.180 temperature=500.547 | | Etotal =-9287.896 grad(E)=34.793 E(BOND)=2138.800 E(ANGL)=1984.598 | | E(DIHE)=1488.586 E(IMPR)=178.501 E(VDW )=426.063 E(ELEC)=-15551.225 | | E(HARM)=0.000 E(CDIH)=24.745 E(NCS )=0.000 E(NOE )=22.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2184.573 E(kin)=7147.241 temperature=499.016 | | Etotal =-9331.814 grad(E)=34.714 E(BOND)=2165.300 E(ANGL)=1985.562 | | E(DIHE)=1468.940 E(IMPR)=173.210 E(VDW )=382.662 E(ELEC)=-15564.367 | | E(HARM)=0.000 E(CDIH)=17.170 E(NCS )=0.000 E(NOE )=39.709 | | 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)=46.625 E(kin)=41.224 temperature=2.878 | | Etotal =61.420 grad(E)=0.281 E(BOND)=35.534 E(ANGL)=30.683 | | E(DIHE)=9.313 E(IMPR)=4.331 E(VDW )=43.323 E(ELEC)=76.947 | | E(HARM)=0.000 E(CDIH)=3.815 E(NCS )=0.000 E(NOE )=7.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1980.740 E(kin)=7169.121 temperature=500.543 | | Etotal =-9149.861 grad(E)=34.730 E(BOND)=2182.964 E(ANGL)=2016.811 | | E(DIHE)=1518.943 E(IMPR)=174.258 E(VDW )=541.265 E(ELEC)=-15635.717 | | E(HARM)=0.000 E(CDIH)=14.111 E(NCS )=0.000 E(NOE )=37.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=549.474 E(kin)=49.426 temperature=3.451 | | Etotal =538.946 grad(E)=0.657 E(BOND)=82.869 E(ANGL)=49.831 | | E(DIHE)=72.960 E(IMPR)=14.502 E(VDW )=120.791 E(ELEC)=383.140 | | E(HARM)=0.000 E(CDIH)=4.731 E(NCS )=0.000 E(NOE )=7.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571202 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2185.953 E(kin)=7213.798 temperature=503.663 | | Etotal =-9399.751 grad(E)=34.471 E(BOND)=2092.828 E(ANGL)=1999.808 | | E(DIHE)=1444.562 E(IMPR)=186.974 E(VDW )=414.776 E(ELEC)=-15596.911 | | E(HARM)=0.000 E(CDIH)=10.874 E(NCS )=0.000 E(NOE )=47.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2153.259 E(kin)=7170.602 temperature=500.647 | | Etotal =-9323.861 grad(E)=34.694 E(BOND)=2164.818 E(ANGL)=2011.409 | | E(DIHE)=1474.917 E(IMPR)=178.811 E(VDW )=415.646 E(ELEC)=-15615.995 | | E(HARM)=0.000 E(CDIH)=12.238 E(NCS )=0.000 E(NOE )=34.295 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.360 E(kin)=37.558 temperature=2.622 | | Etotal =45.637 grad(E)=0.220 E(BOND)=38.964 E(ANGL)=33.298 | | E(DIHE)=18.777 E(IMPR)=5.283 E(VDW )=30.934 E(ELEC)=63.443 | | E(HARM)=0.000 E(CDIH)=4.844 E(NCS )=0.000 E(NOE )=7.629 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-1985.814 E(kin)=7169.165 temperature=500.546 | | Etotal =-9154.979 grad(E)=34.729 E(BOND)=2182.431 E(ANGL)=2016.652 | | E(DIHE)=1517.648 E(IMPR)=174.392 E(VDW )=537.571 E(ELEC)=-15635.137 | | E(HARM)=0.000 E(CDIH)=14.056 E(NCS )=0.000 E(NOE )=37.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=542.139 E(kin)=49.118 temperature=3.429 | | Etotal =531.833 grad(E)=0.648 E(BOND)=81.972 E(ANGL)=49.432 | | E(DIHE)=72.335 E(IMPR)=14.336 E(VDW )=120.995 E(ELEC)=377.635 | | E(HARM)=0.000 E(CDIH)=4.745 E(NCS )=0.000 E(NOE )=7.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571190 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2224.028 E(kin)=7182.004 temperature=501.443 | | Etotal =-9406.032 grad(E)=34.124 E(BOND)=2149.381 E(ANGL)=1931.981 | | E(DIHE)=1450.794 E(IMPR)=159.151 E(VDW )=435.621 E(ELEC)=-15584.539 | | E(HARM)=0.000 E(CDIH)=9.637 E(NCS )=0.000 E(NOE )=41.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2217.799 E(kin)=7164.526 temperature=500.223 | | Etotal =-9382.325 grad(E)=34.544 E(BOND)=2144.644 E(ANGL)=1988.532 | | E(DIHE)=1449.853 E(IMPR)=168.302 E(VDW )=411.497 E(ELEC)=-15596.257 | | E(HARM)=0.000 E(CDIH)=12.117 E(NCS )=0.000 E(NOE )=38.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.097 E(kin)=34.185 temperature=2.387 | | Etotal =35.439 grad(E)=0.260 E(BOND)=34.434 E(ANGL)=30.196 | | E(DIHE)=9.213 E(IMPR)=6.590 E(VDW )=16.832 E(ELEC)=29.946 | | E(HARM)=0.000 E(CDIH)=5.430 E(NCS )=0.000 E(NOE )=4.164 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-1992.442 E(kin)=7169.032 temperature=500.537 | | Etotal =-9161.475 grad(E)=34.724 E(BOND)=2181.351 E(ANGL)=2015.848 | | E(DIHE)=1515.711 E(IMPR)=174.218 E(VDW )=533.968 E(ELEC)=-15634.026 | | E(HARM)=0.000 E(CDIH)=14.000 E(NCS )=0.000 E(NOE )=37.455 | | 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 1750 steps ----------------------- | E(kin)+E(total)=535.739 E(kin)=48.761 temperature=3.404 | | Etotal =525.581 grad(E)=0.641 E(BOND)=81.246 E(ANGL)=49.211 | | E(DIHE)=72.200 E(IMPR)=14.210 E(VDW )=121.123 E(ELEC)=372.292 | | E(HARM)=0.000 E(CDIH)=4.776 E(NCS )=0.000 E(NOE )=7.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571365 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2242.861 E(kin)=7131.596 temperature=497.923 | | Etotal =-9374.457 grad(E)=34.500 E(BOND)=2127.971 E(ANGL)=1957.217 | | E(DIHE)=1459.659 E(IMPR)=162.276 E(VDW )=462.666 E(ELEC)=-15590.961 | | E(HARM)=0.000 E(CDIH)=15.010 E(NCS )=0.000 E(NOE )=31.706 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2256.055 E(kin)=7163.371 temperature=500.142 | | Etotal =-9419.427 grad(E)=34.485 E(BOND)=2153.348 E(ANGL)=1970.001 | | E(DIHE)=1464.541 E(IMPR)=161.608 E(VDW )=484.933 E(ELEC)=-15706.913 | | E(HARM)=0.000 E(CDIH)=12.669 E(NCS )=0.000 E(NOE )=40.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.014 E(kin)=36.478 temperature=2.547 | | Etotal =40.931 grad(E)=0.208 E(BOND)=34.536 E(ANGL)=24.115 | | E(DIHE)=7.866 E(IMPR)=6.320 E(VDW )=20.980 E(ELEC)=52.343 | | E(HARM)=0.000 E(CDIH)=2.988 E(NCS )=0.000 E(NOE )=4.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1999.765 E(kin)=7168.875 temperature=500.526 | | Etotal =-9168.640 grad(E)=34.717 E(BOND)=2180.573 E(ANGL)=2014.575 | | E(DIHE)=1514.290 E(IMPR)=173.867 E(VDW )=532.606 E(ELEC)=-15636.051 | | E(HARM)=0.000 E(CDIH)=13.963 E(NCS )=0.000 E(NOE )=37.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=530.037 E(kin)=48.471 temperature=3.384 | | Etotal =520.005 grad(E)=0.635 E(BOND)=80.448 E(ANGL)=49.268 | | E(DIHE)=71.697 E(IMPR)=14.203 E(VDW )=119.752 E(ELEC)=367.384 | | E(HARM)=0.000 E(CDIH)=4.741 E(NCS )=0.000 E(NOE )=7.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571165 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2292.689 E(kin)=7140.761 temperature=498.563 | | Etotal =-9433.450 grad(E)=34.461 E(BOND)=2152.681 E(ANGL)=2020.021 | | E(DIHE)=1418.272 E(IMPR)=178.201 E(VDW )=422.209 E(ELEC)=-15683.456 | | E(HARM)=0.000 E(CDIH)=21.731 E(NCS )=0.000 E(NOE )=36.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2255.058 E(kin)=7167.946 temperature=500.461 | | Etotal =-9423.004 grad(E)=34.498 E(BOND)=2152.674 E(ANGL)=1977.394 | | E(DIHE)=1456.019 E(IMPR)=165.362 E(VDW )=428.923 E(ELEC)=-15657.861 | | E(HARM)=0.000 E(CDIH)=12.030 E(NCS )=0.000 E(NOE )=42.455 | | 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)=25.804 E(kin)=37.480 temperature=2.617 | | Etotal =43.530 grad(E)=0.172 E(BOND)=30.290 E(ANGL)=36.179 | | E(DIHE)=15.403 E(IMPR)=5.959 E(VDW )=25.105 E(ELEC)=29.648 | | E(HARM)=0.000 E(CDIH)=4.361 E(NCS )=0.000 E(NOE )=6.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2006.665 E(kin)=7168.850 temperature=500.524 | | Etotal =-9175.515 grad(E)=34.711 E(BOND)=2179.819 E(ANGL)=2013.570 | | E(DIHE)=1512.715 E(IMPR)=173.638 E(VDW )=529.804 E(ELEC)=-15636.640 | | E(HARM)=0.000 E(CDIH)=13.911 E(NCS )=0.000 E(NOE )=37.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=524.479 E(kin)=48.207 temperature=3.366 | | Etotal =514.635 grad(E)=0.628 E(BOND)=79.638 E(ANGL)=49.331 | | E(DIHE)=71.395 E(IMPR)=14.111 E(VDW )=119.384 E(ELEC)=362.435 | | E(HARM)=0.000 E(CDIH)=4.741 E(NCS )=0.000 E(NOE )=7.138 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 571272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570564 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2184.478 E(kin)=7155.162 temperature=499.569 | | Etotal =-9339.640 grad(E)=34.443 E(BOND)=2152.559 E(ANGL)=2007.039 | | E(DIHE)=1467.053 E(IMPR)=156.988 E(VDW )=374.503 E(ELEC)=-15552.910 | | E(HARM)=0.000 E(CDIH)=17.479 E(NCS )=0.000 E(NOE )=37.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2238.620 E(kin)=7147.906 temperature=499.062 | | Etotal =-9386.526 grad(E)=34.450 E(BOND)=2137.511 E(ANGL)=2038.743 | | E(DIHE)=1450.334 E(IMPR)=172.147 E(VDW )=393.810 E(ELEC)=-15627.458 | | E(HARM)=0.000 E(CDIH)=16.335 E(NCS )=0.000 E(NOE )=32.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.429 E(kin)=33.626 temperature=2.348 | | Etotal =52.042 grad(E)=0.183 E(BOND)=29.246 E(ANGL)=21.728 | | E(DIHE)=15.761 E(IMPR)=7.716 E(VDW )=22.805 E(ELEC)=58.220 | | E(HARM)=0.000 E(CDIH)=4.794 E(NCS )=0.000 E(NOE )=6.872 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-2012.769 E(kin)=7168.299 temperature=500.486 | | Etotal =-9181.068 grad(E)=34.704 E(BOND)=2178.706 E(ANGL)=2014.232 | | E(DIHE)=1511.073 E(IMPR)=173.598 E(VDW )=526.225 E(ELEC)=-15636.399 | | E(HARM)=0.000 E(CDIH)=13.975 E(NCS )=0.000 E(NOE )=37.521 | | 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 1900 steps ----------------------- | E(kin)+E(total)=518.906 E(kin)=47.997 temperature=3.351 | | Etotal =509.011 grad(E)=0.621 E(BOND)=79.017 E(ANGL)=48.971 | | E(DIHE)=71.199 E(IMPR)=13.983 E(VDW )=119.855 E(ELEC)=357.762 | | E(HARM)=0.000 E(CDIH)=4.759 E(NCS )=0.000 E(NOE )=7.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570169 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2299.936 E(kin)=7114.200 temperature=496.709 | | Etotal =-9414.136 grad(E)=34.529 E(BOND)=2144.961 E(ANGL)=1976.985 | | E(DIHE)=1439.714 E(IMPR)=163.648 E(VDW )=425.647 E(ELEC)=-15617.731 | | E(HARM)=0.000 E(CDIH)=11.284 E(NCS )=0.000 E(NOE )=41.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2186.540 E(kin)=7175.736 temperature=501.005 | | Etotal =-9362.276 grad(E)=34.460 E(BOND)=2134.027 E(ANGL)=1975.083 | | E(DIHE)=1467.568 E(IMPR)=153.903 E(VDW )=386.332 E(ELEC)=-15528.840 | | E(HARM)=0.000 E(CDIH)=16.403 E(NCS )=0.000 E(NOE )=33.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.624 E(kin)=52.437 temperature=3.661 | | Etotal =84.216 grad(E)=0.435 E(BOND)=33.673 E(ANGL)=29.403 | | E(DIHE)=11.639 E(IMPR)=4.905 E(VDW )=32.357 E(ELEC)=46.381 | | E(HARM)=0.000 E(CDIH)=4.314 E(NCS )=0.000 E(NOE )=3.845 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-2017.224 E(kin)=7168.489 temperature=500.499 | | Etotal =-9185.714 grad(E)=34.698 E(BOND)=2177.560 E(ANGL)=2013.229 | | E(DIHE)=1509.958 E(IMPR)=173.093 E(VDW )=522.638 E(ELEC)=-15633.641 | | E(HARM)=0.000 E(CDIH)=14.037 E(NCS )=0.000 E(NOE )=37.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=513.023 E(kin)=48.131 temperature=3.360 | | Etotal =503.439 grad(E)=0.618 E(BOND)=78.502 E(ANGL)=48.960 | | E(DIHE)=70.641 E(IMPR)=14.171 E(VDW )=120.468 E(ELEC)=353.632 | | E(HARM)=0.000 E(CDIH)=4.763 E(NCS )=0.000 E(NOE )=7.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570351 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2361.530 E(kin)=7143.122 temperature=498.728 | | Etotal =-9504.651 grad(E)=33.919 E(BOND)=2112.458 E(ANGL)=1962.532 | | E(DIHE)=1473.102 E(IMPR)=174.799 E(VDW )=353.918 E(ELEC)=-15637.807 | | E(HARM)=0.000 E(CDIH)=5.921 E(NCS )=0.000 E(NOE )=50.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2332.352 E(kin)=7168.521 temperature=500.501 | | Etotal =-9500.873 grad(E)=34.230 E(BOND)=2112.568 E(ANGL)=1981.659 | | E(DIHE)=1448.065 E(IMPR)=166.509 E(VDW )=365.693 E(ELEC)=-15625.297 | | E(HARM)=0.000 E(CDIH)=12.265 E(NCS )=0.000 E(NOE )=37.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.150 E(kin)=33.297 temperature=2.325 | | Etotal =42.687 grad(E)=0.254 E(BOND)=22.932 E(ANGL)=28.534 | | E(DIHE)=11.338 E(IMPR)=6.444 E(VDW )=24.172 E(ELEC)=42.712 | | E(HARM)=0.000 E(CDIH)=3.668 E(NCS )=0.000 E(NOE )=9.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2025.103 E(kin)=7168.490 temperature=500.499 | | Etotal =-9193.593 grad(E)=34.686 E(BOND)=2175.935 E(ANGL)=2012.439 | | E(DIHE)=1508.411 E(IMPR)=172.929 E(VDW )=518.715 E(ELEC)=-15633.432 | | E(HARM)=0.000 E(CDIH)=13.993 E(NCS )=0.000 E(NOE )=37.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=508.977 E(kin)=47.816 temperature=3.338 | | Etotal =499.581 grad(E)=0.616 E(BOND)=78.260 E(ANGL)=48.804 | | E(DIHE)=70.441 E(IMPR)=14.067 E(VDW )=121.510 E(ELEC)=349.252 | | E(HARM)=0.000 E(CDIH)=4.747 E(NCS )=0.000 E(NOE )=7.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 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: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4805 SELRPN: 0 atoms have been selected out of 4805 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: 779 atoms have been selected out of 4805 SELRPN: 779 atoms have been selected out of 4805 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: 779 atoms have been selected out of 4805 SELRPN: 779 atoms have been selected out of 4805 SELRPN: 779 atoms have been selected out of 4805 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 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: 11 atoms have been selected out of 4805 SELRPN: 11 atoms have been selected out of 4805 SELRPN: 11 atoms have been selected out of 4805 SELRPN: 11 atoms have been selected out of 4805 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: 9 atoms have been selected out of 4805 SELRPN: 9 atoms have been selected out of 4805 SELRPN: 9 atoms have been selected out of 4805 SELRPN: 9 atoms have been selected out of 4805 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: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 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 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 96 atoms have been selected out of 4805 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 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= 14415 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 velocity [A/ps] : -0.00688 -0.02159 -0.02147 ang. mom. [amu A/ps] :-147750.08906 193446.95848 176009.05211 kin. ener. [Kcal/mol] : 0.27980 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 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 12214 exclusions, 4145 interactions(1-4) and 8069 GB exclusions NBONDS: found 570351 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)=-1174.174 E(kin)=7258.114 temperature=506.757 | | Etotal =-8432.288 grad(E)=33.577 E(BOND)=2079.587 E(ANGL)=2015.778 | | E(DIHE)=2455.170 E(IMPR)=244.719 E(VDW )=353.918 E(ELEC)=-15637.807 | | E(HARM)=0.000 E(CDIH)=5.921 E(NCS )=0.000 E(NOE )=50.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569010 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1279.097 E(kin)=7113.005 temperature=496.625 | | Etotal =-8392.101 grad(E)=34.935 E(BOND)=2197.596 E(ANGL)=2027.454 | | E(DIHE)=2319.022 E(IMPR)=206.797 E(VDW )=419.338 E(ELEC)=-15623.352 | | E(HARM)=0.000 E(CDIH)=16.018 E(NCS )=0.000 E(NOE )=45.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1248.650 E(kin)=7174.001 temperature=500.884 | | Etotal =-8422.651 grad(E)=35.161 E(BOND)=2188.935 E(ANGL)=2046.384 | | E(DIHE)=2344.267 E(IMPR)=217.377 E(VDW )=376.671 E(ELEC)=-15650.594 | | E(HARM)=0.000 E(CDIH)=14.923 E(NCS )=0.000 E(NOE )=39.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.570 E(kin)=94.197 temperature=6.577 | | Etotal =117.161 grad(E)=0.876 E(BOND)=67.478 E(ANGL)=47.600 | | E(DIHE)=34.673 E(IMPR)=9.823 E(VDW )=37.465 E(ELEC)=21.196 | | E(HARM)=0.000 E(CDIH)=6.326 E(NCS )=0.000 E(NOE )=7.785 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568640 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1183.790 E(kin)=7199.683 temperature=502.677 | | Etotal =-8383.474 grad(E)=34.673 E(BOND)=2198.082 E(ANGL)=2045.288 | | E(DIHE)=2323.079 E(IMPR)=188.473 E(VDW )=418.408 E(ELEC)=-15603.539 | | E(HARM)=0.000 E(CDIH)=7.656 E(NCS )=0.000 E(NOE )=39.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1212.106 E(kin)=7152.491 temperature=499.382 | | Etotal =-8364.596 grad(E)=35.164 E(BOND)=2188.090 E(ANGL)=2046.912 | | E(DIHE)=2319.948 E(IMPR)=196.190 E(VDW )=392.841 E(ELEC)=-15564.941 | | E(HARM)=0.000 E(CDIH)=14.721 E(NCS )=0.000 E(NOE )=41.642 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.115 E(kin)=56.458 temperature=3.942 | | Etotal =55.337 grad(E)=0.327 E(BOND)=41.573 E(ANGL)=39.528 | | E(DIHE)=11.532 E(IMPR)=6.060 E(VDW )=33.286 E(ELEC)=37.768 | | E(HARM)=0.000 E(CDIH)=3.311 E(NCS )=0.000 E(NOE )=4.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1230.378 E(kin)=7163.246 temperature=500.133 | | Etotal =-8393.624 grad(E)=35.163 E(BOND)=2188.512 E(ANGL)=2046.648 | | E(DIHE)=2332.107 E(IMPR)=206.784 E(VDW )=384.756 E(ELEC)=-15607.768 | | E(HARM)=0.000 E(CDIH)=14.822 E(NCS )=0.000 E(NOE )=40.515 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=56.480 E(kin)=78.396 temperature=5.474 | | Etotal =96.109 grad(E)=0.661 E(BOND)=56.045 E(ANGL)=43.751 | | E(DIHE)=28.556 E(IMPR)=13.373 E(VDW )=36.348 E(ELEC)=52.650 | | E(HARM)=0.000 E(CDIH)=5.050 E(NCS )=0.000 E(NOE )=6.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567974 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1270.914 E(kin)=7219.495 temperature=504.060 | | Etotal =-8490.409 grad(E)=34.893 E(BOND)=2248.604 E(ANGL)=1966.100 | | E(DIHE)=2289.669 E(IMPR)=195.117 E(VDW )=387.603 E(ELEC)=-15634.401 | | E(HARM)=0.000 E(CDIH)=11.172 E(NCS )=0.000 E(NOE )=45.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1195.517 E(kin)=7173.237 temperature=500.831 | | Etotal =-8368.754 grad(E)=35.152 E(BOND)=2183.406 E(ANGL)=2062.371 | | E(DIHE)=2304.050 E(IMPR)=201.212 E(VDW )=290.319 E(ELEC)=-15463.083 | | E(HARM)=0.000 E(CDIH)=12.418 E(NCS )=0.000 E(NOE )=40.552 | | 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)=26.255 E(kin)=47.870 temperature=3.342 | | Etotal =60.006 grad(E)=0.323 E(BOND)=45.474 E(ANGL)=31.899 | | E(DIHE)=13.264 E(IMPR)=10.601 E(VDW )=63.473 E(ELEC)=80.890 | | E(HARM)=0.000 E(CDIH)=4.456 E(NCS )=0.000 E(NOE )=8.212 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1218.758 E(kin)=7166.576 temperature=500.366 | | Etotal =-8385.334 grad(E)=35.159 E(BOND)=2186.810 E(ANGL)=2051.889 | | E(DIHE)=2322.755 E(IMPR)=204.926 E(VDW )=353.277 E(ELEC)=-15559.539 | | E(HARM)=0.000 E(CDIH)=14.020 E(NCS )=0.000 E(NOE )=40.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=51.250 E(kin)=69.881 temperature=4.879 | | Etotal =86.577 grad(E)=0.571 E(BOND)=52.812 E(ANGL)=40.869 | | E(DIHE)=27.879 E(IMPR)=12.790 E(VDW )=64.850 E(ELEC)=93.172 | | E(HARM)=0.000 E(CDIH)=4.990 E(NCS )=0.000 E(NOE )=7.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568660 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1225.074 E(kin)=7205.805 temperature=503.105 | | Etotal =-8430.879 grad(E)=34.814 E(BOND)=2204.671 E(ANGL)=1955.076 | | E(DIHE)=2321.801 E(IMPR)=206.213 E(VDW )=397.820 E(ELEC)=-15573.287 | | E(HARM)=0.000 E(CDIH)=13.589 E(NCS )=0.000 E(NOE )=43.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1254.829 E(kin)=7155.530 temperature=499.594 | | Etotal =-8410.359 grad(E)=35.024 E(BOND)=2176.656 E(ANGL)=2049.535 | | E(DIHE)=2308.968 E(IMPR)=205.978 E(VDW )=397.108 E(ELEC)=-15599.886 | | E(HARM)=0.000 E(CDIH)=14.197 E(NCS )=0.000 E(NOE )=37.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.535 E(kin)=49.614 temperature=3.464 | | Etotal =60.177 grad(E)=0.329 E(BOND)=35.314 E(ANGL)=38.317 | | E(DIHE)=8.028 E(IMPR)=8.147 E(VDW )=26.000 E(ELEC)=22.744 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=4.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1227.775 E(kin)=7163.815 temperature=500.173 | | Etotal =-8391.590 grad(E)=35.125 E(BOND)=2184.272 E(ANGL)=2051.301 | | E(DIHE)=2319.308 E(IMPR)=205.189 E(VDW )=364.235 E(ELEC)=-15569.626 | | E(HARM)=0.000 E(CDIH)=14.065 E(NCS )=0.000 E(NOE )=39.667 | | 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 200 steps ----------------------- | E(kin)+E(total)=50.656 E(kin)=65.580 temperature=4.579 | | Etotal =81.514 grad(E)=0.524 E(BOND)=49.223 E(ANGL)=40.259 | | E(DIHE)=25.192 E(IMPR)=11.810 E(VDW )=60.691 E(ELEC)=83.339 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=6.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 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: 779 atoms have been selected out of 4805 SELRPN: 779 atoms have been selected out of 4805 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: 779 atoms have been selected out of 4805 SELRPN: 779 atoms have been selected out of 4805 SELRPN: 779 atoms have been selected out of 4805 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 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: 11 atoms have been selected out of 4805 SELRPN: 11 atoms have been selected out of 4805 SELRPN: 11 atoms have been selected out of 4805 SELRPN: 11 atoms have been selected out of 4805 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: 9 atoms have been selected out of 4805 SELRPN: 9 atoms have been selected out of 4805 SELRPN: 9 atoms have been selected out of 4805 SELRPN: 9 atoms have been selected out of 4805 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: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 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 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 96 atoms have been selected out of 4805 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 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= 14415 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 velocity [A/ps] : -0.01626 0.06928 -0.04869 ang. mom. [amu A/ps] : 162877.68994-268349.61033-339548.93974 kin. ener. [Kcal/mol] : 2.13441 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 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)=-1580.176 E(kin)=6752.728 temperature=471.471 | | Etotal =-8332.904 grad(E)=34.403 E(BOND)=2167.605 E(ANGL)=2007.631 | | E(DIHE)=2321.801 E(IMPR)=288.698 E(VDW )=397.820 E(ELEC)=-15573.287 | | E(HARM)=0.000 E(CDIH)=13.589 E(NCS )=0.000 E(NOE )=43.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568605 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2012.712 E(kin)=6835.844 temperature=477.274 | | Etotal =-8848.557 grad(E)=33.680 E(BOND)=2153.546 E(ANGL)=1846.282 | | E(DIHE)=2291.711 E(IMPR)=239.875 E(VDW )=307.998 E(ELEC)=-15744.966 | | E(HARM)=0.000 E(CDIH)=10.383 E(NCS )=0.000 E(NOE )=46.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1775.899 E(kin)=6857.798 temperature=478.807 | | Etotal =-8633.697 grad(E)=34.125 E(BOND)=2137.730 E(ANGL)=1952.301 | | E(DIHE)=2285.107 E(IMPR)=247.736 E(VDW )=338.466 E(ELEC)=-15644.856 | | E(HARM)=0.000 E(CDIH)=12.987 E(NCS )=0.000 E(NOE )=36.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.617 E(kin)=45.000 temperature=3.142 | | Etotal =145.960 grad(E)=0.256 E(BOND)=40.604 E(ANGL)=61.128 | | E(DIHE)=12.157 E(IMPR)=16.722 E(VDW )=35.972 E(ELEC)=34.403 | | E(HARM)=0.000 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=6.451 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568766 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1995.736 E(kin)=6795.675 temperature=474.470 | | Etotal =-8791.411 grad(E)=34.096 E(BOND)=2131.225 E(ANGL)=1923.825 | | E(DIHE)=2293.139 E(IMPR)=214.371 E(VDW )=422.987 E(ELEC)=-15833.232 | | E(HARM)=0.000 E(CDIH)=21.072 E(NCS )=0.000 E(NOE )=35.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1963.322 E(kin)=6801.154 temperature=474.852 | | Etotal =-8764.476 grad(E)=33.911 E(BOND)=2117.598 E(ANGL)=1935.046 | | E(DIHE)=2305.399 E(IMPR)=230.798 E(VDW )=381.020 E(ELEC)=-15780.989 | | E(HARM)=0.000 E(CDIH)=11.961 E(NCS )=0.000 E(NOE )=34.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.678 E(kin)=44.310 temperature=3.094 | | Etotal =53.737 grad(E)=0.234 E(BOND)=36.217 E(ANGL)=39.465 | | E(DIHE)=8.894 E(IMPR)=11.758 E(VDW )=27.867 E(ELEC)=25.814 | | E(HARM)=0.000 E(CDIH)=4.121 E(NCS )=0.000 E(NOE )=7.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1869.610 E(kin)=6829.476 temperature=476.830 | | Etotal =-8699.086 grad(E)=34.018 E(BOND)=2127.664 E(ANGL)=1943.674 | | E(DIHE)=2295.253 E(IMPR)=239.267 E(VDW )=359.743 E(ELEC)=-15712.923 | | E(HARM)=0.000 E(CDIH)=12.474 E(NCS )=0.000 E(NOE )=35.762 | | 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 100 steps ----------------------- | E(kin)+E(total)=137.339 E(kin)=52.881 temperature=3.692 | | Etotal =127.952 grad(E)=0.268 E(BOND)=39.768 E(ANGL)=52.168 | | E(DIHE)=14.710 E(IMPR)=16.753 E(VDW )=38.575 E(ELEC)=74.552 | | E(HARM)=0.000 E(CDIH)=3.681 E(NCS )=0.000 E(NOE )=6.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568897 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2088.179 E(kin)=6748.483 temperature=471.175 | | Etotal =-8836.662 grad(E)=34.092 E(BOND)=2140.284 E(ANGL)=1929.442 | | E(DIHE)=2291.671 E(IMPR)=235.926 E(VDW )=434.996 E(ELEC)=-15928.724 | | E(HARM)=0.000 E(CDIH)=15.838 E(NCS )=0.000 E(NOE )=43.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2043.997 E(kin)=6814.153 temperature=475.760 | | Etotal =-8858.149 grad(E)=33.801 E(BOND)=2114.789 E(ANGL)=1917.823 | | E(DIHE)=2285.054 E(IMPR)=231.286 E(VDW )=419.480 E(ELEC)=-15882.182 | | E(HARM)=0.000 E(CDIH)=12.085 E(NCS )=0.000 E(NOE )=43.516 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.255 E(kin)=46.554 temperature=3.250 | | Etotal =52.264 grad(E)=0.282 E(BOND)=31.006 E(ANGL)=28.413 | | E(DIHE)=8.471 E(IMPR)=6.859 E(VDW )=11.596 E(ELEC)=38.090 | | E(HARM)=0.000 E(CDIH)=3.491 E(NCS )=0.000 E(NOE )=4.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1927.739 E(kin)=6824.368 temperature=476.473 | | Etotal =-8752.107 grad(E)=33.945 E(BOND)=2123.372 E(ANGL)=1935.057 | | E(DIHE)=2291.853 E(IMPR)=236.606 E(VDW )=379.655 E(ELEC)=-15769.342 | | E(HARM)=0.000 E(CDIH)=12.344 E(NCS )=0.000 E(NOE )=38.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=140.207 E(kin)=51.370 temperature=3.587 | | Etotal =132.089 grad(E)=0.291 E(BOND)=37.571 E(ANGL)=47.243 | | E(DIHE)=13.831 E(IMPR)=14.729 E(VDW )=42.777 E(ELEC)=102.739 | | E(HARM)=0.000 E(CDIH)=3.623 E(NCS )=0.000 E(NOE )=7.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570599 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2090.397 E(kin)=6812.732 temperature=475.660 | | Etotal =-8903.129 grad(E)=33.796 E(BOND)=2086.491 E(ANGL)=1876.834 | | E(DIHE)=2327.613 E(IMPR)=229.128 E(VDW )=357.871 E(ELEC)=-15831.649 | | E(HARM)=0.000 E(CDIH)=8.405 E(NCS )=0.000 E(NOE )=42.179 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2108.923 E(kin)=6804.808 temperature=475.107 | | Etotal =-8913.731 grad(E)=33.672 E(BOND)=2103.618 E(ANGL)=1933.640 | | E(DIHE)=2303.447 E(IMPR)=226.580 E(VDW )=404.270 E(ELEC)=-15931.304 | | E(HARM)=0.000 E(CDIH)=12.524 E(NCS )=0.000 E(NOE )=33.495 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.201 E(kin)=38.437 temperature=2.684 | | Etotal =45.838 grad(E)=0.310 E(BOND)=32.128 E(ANGL)=28.954 | | E(DIHE)=7.574 E(IMPR)=5.997 E(VDW )=29.499 E(ELEC)=48.615 | | E(HARM)=0.000 E(CDIH)=4.660 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1973.035 E(kin)=6819.478 temperature=476.131 | | Etotal =-8792.513 grad(E)=33.877 E(BOND)=2118.434 E(ANGL)=1934.703 | | E(DIHE)=2294.752 E(IMPR)=234.100 E(VDW )=385.809 E(ELEC)=-15809.833 | | E(HARM)=0.000 E(CDIH)=12.389 E(NCS )=0.000 E(NOE )=37.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=145.202 E(kin)=49.196 temperature=3.435 | | Etotal =136.047 grad(E)=0.319 E(BOND)=37.282 E(ANGL)=43.404 | | E(DIHE)=13.528 E(IMPR)=13.804 E(VDW )=41.274 E(ELEC)=115.870 | | E(HARM)=0.000 E(CDIH)=3.909 E(NCS )=0.000 E(NOE )=6.860 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 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: 779 atoms have been selected out of 4805 SELRPN: 779 atoms have been selected out of 4805 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: 779 atoms have been selected out of 4805 SELRPN: 779 atoms have been selected out of 4805 SELRPN: 779 atoms have been selected out of 4805 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 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: 11 atoms have been selected out of 4805 SELRPN: 11 atoms have been selected out of 4805 SELRPN: 11 atoms have been selected out of 4805 SELRPN: 11 atoms have been selected out of 4805 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: 9 atoms have been selected out of 4805 SELRPN: 9 atoms have been selected out of 4805 SELRPN: 9 atoms have been selected out of 4805 SELRPN: 9 atoms have been selected out of 4805 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: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 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 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 96 atoms have been selected out of 4805 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 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= 14415 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 velocity [A/ps] : -0.01192 0.03955 -0.01323 ang. mom. [amu A/ps] :-187593.10723 13739.60867-195764.01075 kin. ener. [Kcal/mol] : 0.54013 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 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)=-2295.354 E(kin)=6493.491 temperature=453.371 | | Etotal =-8788.845 grad(E)=33.447 E(BOND)=2052.916 E(ANGL)=1933.042 | | E(DIHE)=2327.613 E(IMPR)=320.779 E(VDW )=357.871 E(ELEC)=-15831.649 | | E(HARM)=0.000 E(CDIH)=8.405 E(NCS )=0.000 E(NOE )=42.179 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 570505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569532 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2692.542 E(kin)=6512.032 temperature=454.666 | | Etotal =-9204.574 grad(E)=32.795 E(BOND)=2045.817 E(ANGL)=1845.990 | | E(DIHE)=2297.263 E(IMPR)=257.995 E(VDW )=338.313 E(ELEC)=-16046.019 | | E(HARM)=0.000 E(CDIH)=10.889 E(NCS )=0.000 E(NOE )=45.179 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2517.100 E(kin)=6494.555 temperature=453.446 | | Etotal =-9011.655 grad(E)=33.384 E(BOND)=2099.256 E(ANGL)=1876.204 | | E(DIHE)=2299.896 E(IMPR)=277.346 E(VDW )=391.109 E(ELEC)=-16001.943 | | E(HARM)=0.000 E(CDIH)=9.361 E(NCS )=0.000 E(NOE )=37.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.459 E(kin)=39.397 temperature=2.751 | | Etotal =121.850 grad(E)=0.278 E(BOND)=35.954 E(ANGL)=38.937 | | E(DIHE)=10.629 E(IMPR)=16.744 E(VDW )=28.413 E(ELEC)=66.287 | | E(HARM)=0.000 E(CDIH)=3.562 E(NCS )=0.000 E(NOE )=5.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569830 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2842.246 E(kin)=6471.406 temperature=451.829 | | Etotal =-9313.652 grad(E)=32.795 E(BOND)=2088.311 E(ANGL)=1811.202 | | E(DIHE)=2285.842 E(IMPR)=259.856 E(VDW )=551.646 E(ELEC)=-16354.173 | | E(HARM)=0.000 E(CDIH)=8.156 E(NCS )=0.000 E(NOE )=35.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2731.633 E(kin)=6463.049 temperature=451.246 | | Etotal =-9194.681 grad(E)=33.094 E(BOND)=2075.179 E(ANGL)=1846.248 | | E(DIHE)=2289.811 E(IMPR)=253.559 E(VDW )=483.455 E(ELEC)=-16192.116 | | E(HARM)=0.000 E(CDIH)=9.293 E(NCS )=0.000 E(NOE )=39.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.212 E(kin)=40.518 temperature=2.829 | | Etotal =64.078 grad(E)=0.274 E(BOND)=24.771 E(ANGL)=37.246 | | E(DIHE)=13.065 E(IMPR)=4.615 E(VDW )=79.277 E(ELEC)=107.238 | | E(HARM)=0.000 E(CDIH)=2.880 E(NCS )=0.000 E(NOE )=5.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2624.366 E(kin)=6478.802 temperature=452.346 | | Etotal =-9103.168 grad(E)=33.239 E(BOND)=2087.217 E(ANGL)=1861.226 | | E(DIHE)=2294.853 E(IMPR)=265.453 E(VDW )=437.282 E(ELEC)=-16097.029 | | E(HARM)=0.000 E(CDIH)=9.327 E(NCS )=0.000 E(NOE )=38.503 | | 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 100 steps ----------------------- | E(kin)+E(total)=141.978 E(kin)=42.955 temperature=2.999 | | Etotal =133.609 grad(E)=0.312 E(BOND)=33.138 E(ANGL)=40.939 | | E(DIHE)=12.933 E(IMPR)=17.096 E(VDW )=75.353 E(ELEC)=130.340 | | E(HARM)=0.000 E(CDIH)=3.239 E(NCS )=0.000 E(NOE )=5.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570438 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2882.169 E(kin)=6456.909 temperature=450.817 | | Etotal =-9339.079 grad(E)=32.882 E(BOND)=2065.667 E(ANGL)=1842.209 | | E(DIHE)=2273.441 E(IMPR)=254.536 E(VDW )=405.290 E(ELEC)=-16226.939 | | E(HARM)=0.000 E(CDIH)=9.437 E(NCS )=0.000 E(NOE )=37.279 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2889.337 E(kin)=6450.256 temperature=450.353 | | Etotal =-9339.593 grad(E)=32.919 E(BOND)=2058.215 E(ANGL)=1809.788 | | E(DIHE)=2281.537 E(IMPR)=248.805 E(VDW )=488.043 E(ELEC)=-16273.361 | | E(HARM)=0.000 E(CDIH)=10.767 E(NCS )=0.000 E(NOE )=36.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.643 E(kin)=31.222 temperature=2.180 | | Etotal =30.557 grad(E)=0.167 E(BOND)=29.120 E(ANGL)=27.147 | | E(DIHE)=7.248 E(IMPR)=10.627 E(VDW )=36.708 E(ELEC)=40.473 | | E(HARM)=0.000 E(CDIH)=4.099 E(NCS )=0.000 E(NOE )=2.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2712.690 E(kin)=6469.287 temperature=451.681 | | Etotal =-9181.976 grad(E)=33.132 E(BOND)=2077.550 E(ANGL)=1844.080 | | E(DIHE)=2290.414 E(IMPR)=259.904 E(VDW )=454.202 E(ELEC)=-16155.807 | | E(HARM)=0.000 E(CDIH)=9.807 E(NCS )=0.000 E(NOE )=37.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=170.752 E(kin)=41.666 temperature=2.909 | | Etotal =156.951 grad(E)=0.311 E(BOND)=34.665 E(ANGL)=44.170 | | E(DIHE)=12.978 E(IMPR)=17.149 E(VDW )=69.333 E(ELEC)=137.044 | | E(HARM)=0.000 E(CDIH)=3.614 E(NCS )=0.000 E(NOE )=4.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572396 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2950.168 E(kin)=6475.970 temperature=452.148 | | Etotal =-9426.139 grad(E)=32.818 E(BOND)=2062.031 E(ANGL)=1792.728 | | E(DIHE)=2290.673 E(IMPR)=255.660 E(VDW )=447.030 E(ELEC)=-16331.219 | | E(HARM)=0.000 E(CDIH)=13.938 E(NCS )=0.000 E(NOE )=43.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2897.654 E(kin)=6454.015 temperature=450.615 | | Etotal =-9351.668 grad(E)=32.923 E(BOND)=2062.150 E(ANGL)=1808.148 | | E(DIHE)=2296.528 E(IMPR)=235.990 E(VDW )=393.758 E(ELEC)=-16196.586 | | E(HARM)=0.000 E(CDIH)=12.980 E(NCS )=0.000 E(NOE )=35.364 | | 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 50 steps ----------------------- | E(kin)+E(total)=20.708 E(kin)=30.166 temperature=2.106 | | Etotal =40.271 grad(E)=0.186 E(BOND)=31.766 E(ANGL)=31.390 | | E(DIHE)=12.647 E(IMPR)=10.594 E(VDW )=42.628 E(ELEC)=65.580 | | E(HARM)=0.000 E(CDIH)=3.433 E(NCS )=0.000 E(NOE )=3.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2758.931 E(kin)=6465.469 temperature=451.415 | | Etotal =-9224.399 grad(E)=33.080 E(BOND)=2073.700 E(ANGL)=1835.097 | | E(DIHE)=2291.943 E(IMPR)=253.925 E(VDW )=439.091 E(ELEC)=-16166.001 | | E(HARM)=0.000 E(CDIH)=10.600 E(NCS )=0.000 E(NOE )=37.246 | | 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 200 steps ----------------------- | E(kin)+E(total)=168.491 E(kin)=39.665 temperature=2.769 | | Etotal =155.820 grad(E)=0.299 E(BOND)=34.612 E(ANGL)=44.177 | | E(DIHE)=13.165 E(IMPR)=18.864 E(VDW )=68.881 E(ELEC)=124.390 | | E(HARM)=0.000 E(CDIH)=3.825 E(NCS )=0.000 E(NOE )=4.624 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 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: 779 atoms have been selected out of 4805 SELRPN: 779 atoms have been selected out of 4805 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: 779 atoms have been selected out of 4805 SELRPN: 779 atoms have been selected out of 4805 SELRPN: 779 atoms have been selected out of 4805 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 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: 11 atoms have been selected out of 4805 SELRPN: 11 atoms have been selected out of 4805 SELRPN: 11 atoms have been selected out of 4805 SELRPN: 11 atoms have been selected out of 4805 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: 9 atoms have been selected out of 4805 SELRPN: 9 atoms have been selected out of 4805 SELRPN: 9 atoms have been selected out of 4805 SELRPN: 9 atoms have been selected out of 4805 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: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 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 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 96 atoms have been selected out of 4805 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 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= 14415 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 velocity [A/ps] : 0.09970 0.01642 -0.02447 ang. mom. [amu A/ps] : 66273.44627-124207.43770-187637.08482 kin. ener. [Kcal/mol] : 3.10339 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 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)=-3185.125 E(kin)=6120.581 temperature=427.335 | | Etotal =-9305.706 grad(E)=32.523 E(BOND)=2028.441 E(ANGL)=1844.487 | | E(DIHE)=2290.673 E(IMPR)=357.923 E(VDW )=447.030 E(ELEC)=-16331.219 | | E(HARM)=0.000 E(CDIH)=13.938 E(NCS )=0.000 E(NOE )=43.020 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 572891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572431 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3556.378 E(kin)=6077.333 temperature=424.315 | | Etotal =-9633.711 grad(E)=32.637 E(BOND)=2062.247 E(ANGL)=1693.707 | | E(DIHE)=2294.737 E(IMPR)=271.750 E(VDW )=458.941 E(ELEC)=-16466.282 | | E(HARM)=0.000 E(CDIH)=9.388 E(NCS )=0.000 E(NOE )=41.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3378.122 E(kin)=6132.773 temperature=428.186 | | Etotal =-9510.895 grad(E)=32.694 E(BOND)=2034.657 E(ANGL)=1773.854 | | E(DIHE)=2308.577 E(IMPR)=288.210 E(VDW )=448.427 E(ELEC)=-16413.964 | | E(HARM)=0.000 E(CDIH)=11.291 E(NCS )=0.000 E(NOE )=38.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.096 E(kin)=40.192 temperature=2.806 | | Etotal =113.493 grad(E)=0.285 E(BOND)=26.240 E(ANGL)=43.853 | | E(DIHE)=9.171 E(IMPR)=18.157 E(VDW )=13.189 E(ELEC)=72.884 | | E(HARM)=0.000 E(CDIH)=3.007 E(NCS )=0.000 E(NOE )=4.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573042 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3546.135 E(kin)=6047.355 temperature=422.222 | | Etotal =-9593.490 grad(E)=32.933 E(BOND)=2087.919 E(ANGL)=1783.592 | | E(DIHE)=2286.163 E(IMPR)=273.588 E(VDW )=525.525 E(ELEC)=-16595.064 | | E(HARM)=0.000 E(CDIH)=10.279 E(NCS )=0.000 E(NOE )=34.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3546.566 E(kin)=6086.408 temperature=424.949 | | Etotal =-9632.973 grad(E)=32.511 E(BOND)=2017.340 E(ANGL)=1739.268 | | E(DIHE)=2292.809 E(IMPR)=269.814 E(VDW )=513.745 E(ELEC)=-16512.172 | | E(HARM)=0.000 E(CDIH)=8.920 E(NCS )=0.000 E(NOE )=37.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.405 E(kin)=44.906 temperature=3.135 | | Etotal =49.518 grad(E)=0.325 E(BOND)=25.481 E(ANGL)=38.293 | | E(DIHE)=10.550 E(IMPR)=5.986 E(VDW )=30.126 E(ELEC)=43.420 | | E(HARM)=0.000 E(CDIH)=2.615 E(NCS )=0.000 E(NOE )=5.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3462.344 E(kin)=6109.590 temperature=426.568 | | Etotal =-9571.934 grad(E)=32.603 E(BOND)=2025.999 E(ANGL)=1756.561 | | E(DIHE)=2300.693 E(IMPR)=279.012 E(VDW )=481.086 E(ELEC)=-16463.068 | | E(HARM)=0.000 E(CDIH)=10.106 E(NCS )=0.000 E(NOE )=37.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=117.522 E(kin)=48.512 temperature=3.387 | | Etotal =106.734 grad(E)=0.319 E(BOND)=27.274 E(ANGL)=44.651 | | E(DIHE)=12.644 E(IMPR)=16.351 E(VDW )=40.092 E(ELEC)=77.523 | | E(HARM)=0.000 E(CDIH)=3.057 E(NCS )=0.000 E(NOE )=4.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574691 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3696.320 E(kin)=6129.966 temperature=427.990 | | Etotal =-9826.286 grad(E)=32.201 E(BOND)=1955.167 E(ANGL)=1757.219 | | E(DIHE)=2292.747 E(IMPR)=257.184 E(VDW )=592.684 E(ELEC)=-16715.109 | | E(HARM)=0.000 E(CDIH)=9.701 E(NCS )=0.000 E(NOE )=24.121 | | 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)=-3630.263 E(kin)=6105.904 temperature=426.310 | | Etotal =-9736.167 grad(E)=32.402 E(BOND)=2013.090 E(ANGL)=1721.105 | | E(DIHE)=2286.163 E(IMPR)=265.840 E(VDW )=551.905 E(ELEC)=-16624.479 | | E(HARM)=0.000 E(CDIH)=11.331 E(NCS )=0.000 E(NOE )=38.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.278 E(kin)=43.118 temperature=3.010 | | Etotal =55.179 grad(E)=0.238 E(BOND)=33.185 E(ANGL)=28.854 | | E(DIHE)=7.598 E(IMPR)=8.960 E(VDW )=35.473 E(ELEC)=63.454 | | E(HARM)=0.000 E(CDIH)=3.505 E(NCS )=0.000 E(NOE )=7.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3518.317 E(kin)=6108.361 temperature=426.482 | | Etotal =-9626.679 grad(E)=32.536 E(BOND)=2021.696 E(ANGL)=1744.742 | | E(DIHE)=2295.850 E(IMPR)=274.621 E(VDW )=504.692 E(ELEC)=-16516.872 | | E(HARM)=0.000 E(CDIH)=10.514 E(NCS )=0.000 E(NOE )=38.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=126.765 E(kin)=46.815 temperature=3.269 | | Etotal =120.845 grad(E)=0.309 E(BOND)=30.001 E(ANGL)=43.429 | | E(DIHE)=13.143 E(IMPR)=15.606 E(VDW )=51.045 E(ELEC)=105.538 | | E(HARM)=0.000 E(CDIH)=3.265 E(NCS )=0.000 E(NOE )=5.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577533 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3698.618 E(kin)=6111.453 temperature=426.698 | | Etotal =-9810.071 grad(E)=32.252 E(BOND)=2023.946 E(ANGL)=1660.977 | | E(DIHE)=2308.362 E(IMPR)=251.559 E(VDW )=535.688 E(ELEC)=-16629.081 | | E(HARM)=0.000 E(CDIH)=7.173 E(NCS )=0.000 E(NOE )=31.305 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3729.468 E(kin)=6087.488 temperature=425.024 | | Etotal =-9816.956 grad(E)=32.284 E(BOND)=2000.233 E(ANGL)=1706.918 | | E(DIHE)=2304.809 E(IMPR)=262.840 E(VDW )=536.419 E(ELEC)=-16674.394 | | E(HARM)=0.000 E(CDIH)=7.405 E(NCS )=0.000 E(NOE )=38.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.068 E(kin)=35.272 temperature=2.463 | | Etotal =35.912 grad(E)=0.203 E(BOND)=29.291 E(ANGL)=28.951 | | E(DIHE)=9.237 E(IMPR)=6.748 E(VDW )=19.721 E(ELEC)=30.904 | | E(HARM)=0.000 E(CDIH)=2.471 E(NCS )=0.000 E(NOE )=6.409 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3571.105 E(kin)=6103.143 temperature=426.117 | | Etotal =-9674.248 grad(E)=32.473 E(BOND)=2016.330 E(ANGL)=1735.286 | | E(DIHE)=2298.089 E(IMPR)=271.676 E(VDW )=512.624 E(ELEC)=-16556.252 | | E(HARM)=0.000 E(CDIH)=9.737 E(NCS )=0.000 E(NOE )=38.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=143.068 E(kin)=45.128 temperature=3.151 | | Etotal =134.401 grad(E)=0.307 E(BOND)=31.239 E(ANGL)=43.501 | | E(DIHE)=12.882 E(IMPR)=14.835 E(VDW )=47.330 E(ELEC)=115.087 | | E(HARM)=0.000 E(CDIH)=3.366 E(NCS )=0.000 E(NOE )=6.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 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: 779 atoms have been selected out of 4805 SELRPN: 779 atoms have been selected out of 4805 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: 779 atoms have been selected out of 4805 SELRPN: 779 atoms have been selected out of 4805 SELRPN: 779 atoms have been selected out of 4805 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 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: 11 atoms have been selected out of 4805 SELRPN: 11 atoms have been selected out of 4805 SELRPN: 11 atoms have been selected out of 4805 SELRPN: 11 atoms have been selected out of 4805 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: 9 atoms have been selected out of 4805 SELRPN: 9 atoms have been selected out of 4805 SELRPN: 9 atoms have been selected out of 4805 SELRPN: 9 atoms have been selected out of 4805 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: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 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 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 96 atoms have been selected out of 4805 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 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= 14415 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 velocity [A/ps] : -0.04961 0.01123 -0.01402 ang. mom. [amu A/ps] : -96857.53218-170812.18995 114442.21355 kin. ener. [Kcal/mol] : 0.79933 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 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)=-3922.315 E(kin)=5770.080 temperature=402.863 | | Etotal =-9692.394 grad(E)=32.003 E(BOND)=1990.959 E(ANGL)=1711.018 | | E(DIHE)=2308.362 E(IMPR)=352.183 E(VDW )=535.688 E(ELEC)=-16629.081 | | E(HARM)=0.000 E(CDIH)=7.173 E(NCS )=0.000 E(NOE )=31.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578548 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4326.435 E(kin)=5787.842 temperature=404.103 | | Etotal =-10114.277 grad(E)=31.035 E(BOND)=1850.669 E(ANGL)=1644.864 | | E(DIHE)=2270.566 E(IMPR)=277.615 E(VDW )=533.914 E(ELEC)=-16740.988 | | E(HARM)=0.000 E(CDIH)=5.220 E(NCS )=0.000 E(NOE )=43.863 | | 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)=-4178.068 E(kin)=5778.688 temperature=403.464 | | Etotal =-9956.756 grad(E)=31.450 E(BOND)=1919.843 E(ANGL)=1665.058 | | E(DIHE)=2283.469 E(IMPR)=297.891 E(VDW )=500.925 E(ELEC)=-16665.591 | | E(HARM)=0.000 E(CDIH)=6.755 E(NCS )=0.000 E(NOE )=34.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.022 E(kin)=40.751 temperature=2.845 | | Etotal =104.361 grad(E)=0.232 E(BOND)=38.047 E(ANGL)=41.737 | | E(DIHE)=13.463 E(IMPR)=14.705 E(VDW )=44.961 E(ELEC)=39.946 | | E(HARM)=0.000 E(CDIH)=2.283 E(NCS )=0.000 E(NOE )=3.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580188 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4349.639 E(kin)=5728.019 temperature=399.927 | | Etotal =-10077.658 grad(E)=31.340 E(BOND)=1910.069 E(ANGL)=1674.910 | | E(DIHE)=2282.005 E(IMPR)=264.734 E(VDW )=531.211 E(ELEC)=-16789.377 | | E(HARM)=0.000 E(CDIH)=6.848 E(NCS )=0.000 E(NOE )=41.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4364.508 E(kin)=5730.699 temperature=400.114 | | Etotal =-10095.207 grad(E)=31.132 E(BOND)=1889.803 E(ANGL)=1616.220 | | E(DIHE)=2277.674 E(IMPR)=265.939 E(VDW )=515.586 E(ELEC)=-16708.488 | | E(HARM)=0.000 E(CDIH)=7.909 E(NCS )=0.000 E(NOE )=40.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.905 E(kin)=36.939 temperature=2.579 | | Etotal =37.239 grad(E)=0.208 E(BOND)=32.499 E(ANGL)=41.012 | | E(DIHE)=7.279 E(IMPR)=9.680 E(VDW )=28.632 E(ELEC)=55.930 | | E(HARM)=0.000 E(CDIH)=2.252 E(NCS )=0.000 E(NOE )=4.856 | | E(COUP)=0.000 E(CARB)=0.000 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)=-4271.288 E(kin)=5754.693 temperature=401.789 | | Etotal =-10025.981 grad(E)=31.291 E(BOND)=1904.823 E(ANGL)=1640.639 | | E(DIHE)=2280.572 E(IMPR)=281.915 E(VDW )=508.256 E(ELEC)=-16687.039 | | E(HARM)=0.000 E(CDIH)=7.332 E(NCS )=0.000 E(NOE )=37.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=127.175 E(kin)=45.698 temperature=3.191 | | Etotal =104.552 grad(E)=0.272 E(BOND)=38.438 E(ANGL)=48.045 | | E(DIHE)=11.203 E(IMPR)=20.253 E(VDW )=38.398 E(ELEC)=53.122 | | E(HARM)=0.000 E(CDIH)=2.340 E(NCS )=0.000 E(NOE )=4.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582486 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4494.504 E(kin)=5718.047 temperature=399.230 | | Etotal =-10212.551 grad(E)=31.135 E(BOND)=1883.630 E(ANGL)=1642.037 | | E(DIHE)=2313.286 E(IMPR)=273.974 E(VDW )=618.322 E(ELEC)=-16996.554 | | E(HARM)=0.000 E(CDIH)=5.102 E(NCS )=0.000 E(NOE )=47.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4469.181 E(kin)=5746.757 temperature=401.235 | | Etotal =-10215.938 grad(E)=30.998 E(BOND)=1880.666 E(ANGL)=1626.891 | | E(DIHE)=2290.498 E(IMPR)=264.632 E(VDW )=541.555 E(ELEC)=-16863.178 | | E(HARM)=0.000 E(CDIH)=8.021 E(NCS )=0.000 E(NOE )=34.977 | | 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)=52.983 E(kin)=29.523 temperature=2.061 | | Etotal =41.900 grad(E)=0.199 E(BOND)=23.818 E(ANGL)=25.607 | | E(DIHE)=11.595 E(IMPR)=9.880 E(VDW )=42.672 E(ELEC)=77.870 | | E(HARM)=0.000 E(CDIH)=2.646 E(NCS )=0.000 E(NOE )=4.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4337.253 E(kin)=5752.048 temperature=401.604 | | Etotal =-10089.300 grad(E)=31.193 E(BOND)=1896.771 E(ANGL)=1636.056 | | E(DIHE)=2283.880 E(IMPR)=276.154 E(VDW )=519.356 E(ELEC)=-16745.752 | | E(HARM)=0.000 E(CDIH)=7.561 E(NCS )=0.000 E(NOE )=36.673 | | 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 150 steps ----------------------- | E(kin)+E(total)=142.901 E(kin)=41.192 temperature=2.876 | | Etotal =126.060 grad(E)=0.285 E(BOND)=36.108 E(ANGL)=42.420 | | E(DIHE)=12.263 E(IMPR)=19.297 E(VDW )=42.852 E(ELEC)=103.908 | | E(HARM)=0.000 E(CDIH)=2.468 E(NCS )=0.000 E(NOE )=4.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584450 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4477.662 E(kin)=5733.565 temperature=400.314 | | Etotal =-10211.227 grad(E)=30.928 E(BOND)=1861.477 E(ANGL)=1602.932 | | E(DIHE)=2280.721 E(IMPR)=252.029 E(VDW )=595.841 E(ELEC)=-16846.910 | | E(HARM)=0.000 E(CDIH)=4.426 E(NCS )=0.000 E(NOE )=38.259 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4501.952 E(kin)=5727.266 temperature=399.874 | | Etotal =-10229.218 grad(E)=30.964 E(BOND)=1881.660 E(ANGL)=1627.957 | | E(DIHE)=2293.874 E(IMPR)=270.630 E(VDW )=593.424 E(ELEC)=-16937.472 | | E(HARM)=0.000 E(CDIH)=7.289 E(NCS )=0.000 E(NOE )=33.419 | | 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 50 steps ----------------------- | E(kin)+E(total)=12.624 E(kin)=23.053 temperature=1.610 | | Etotal =25.898 grad(E)=0.132 E(BOND)=32.239 E(ANGL)=24.463 | | E(DIHE)=8.906 E(IMPR)=11.690 E(VDW )=17.250 E(ELEC)=57.073 | | E(HARM)=0.000 E(CDIH)=1.840 E(NCS )=0.000 E(NOE )=7.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4378.428 E(kin)=5745.852 temperature=401.172 | | Etotal =-10124.280 grad(E)=31.136 E(BOND)=1892.993 E(ANGL)=1634.032 | | E(DIHE)=2286.379 E(IMPR)=274.773 E(VDW )=537.873 E(ELEC)=-16793.682 | | E(HARM)=0.000 E(CDIH)=7.493 E(NCS )=0.000 E(NOE )=35.860 | | 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 200 steps ----------------------- | E(kin)+E(total)=142.974 E(kin)=38.995 temperature=2.723 | | Etotal =125.526 grad(E)=0.274 E(BOND)=35.784 E(ANGL)=38.878 | | E(DIHE)=12.302 E(IMPR)=17.865 E(VDW )=49.802 E(ELEC)=125.714 | | E(HARM)=0.000 E(CDIH)=2.330 E(NCS )=0.000 E(NOE )=5.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 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: 779 atoms have been selected out of 4805 SELRPN: 779 atoms have been selected out of 4805 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: 779 atoms have been selected out of 4805 SELRPN: 779 atoms have been selected out of 4805 SELRPN: 779 atoms have been selected out of 4805 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 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: 11 atoms have been selected out of 4805 SELRPN: 11 atoms have been selected out of 4805 SELRPN: 11 atoms have been selected out of 4805 SELRPN: 11 atoms have been selected out of 4805 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: 9 atoms have been selected out of 4805 SELRPN: 9 atoms have been selected out of 4805 SELRPN: 9 atoms have been selected out of 4805 SELRPN: 9 atoms have been selected out of 4805 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: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 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 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 96 atoms have been selected out of 4805 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 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= 14415 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 velocity [A/ps] : -0.00578 0.01741 0.03238 ang. mom. [amu A/ps] : 173779.04016 -99840.47437 20863.23213 kin. ener. [Kcal/mol] : 0.39770 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 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)=-4696.711 E(kin)=5398.849 temperature=376.944 | | Etotal =-10095.559 grad(E)=30.751 E(BOND)=1829.029 E(ANGL)=1650.236 | | E(DIHE)=2280.721 E(IMPR)=352.840 E(VDW )=595.841 E(ELEC)=-16846.910 | | E(HARM)=0.000 E(CDIH)=4.426 E(NCS )=0.000 E(NOE )=38.259 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 584610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584660 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5230.586 E(kin)=5444.398 temperature=380.124 | | Etotal =-10674.984 grad(E)=29.533 E(BOND)=1721.171 E(ANGL)=1575.076 | | E(DIHE)=2284.182 E(IMPR)=276.248 E(VDW )=520.597 E(ELEC)=-17100.469 | | E(HARM)=0.000 E(CDIH)=7.271 E(NCS )=0.000 E(NOE )=40.939 | | 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)=-4956.362 E(kin)=5436.817 temperature=379.595 | | Etotal =-10393.180 grad(E)=30.415 E(BOND)=1823.328 E(ANGL)=1573.506 | | E(DIHE)=2290.492 E(IMPR)=288.316 E(VDW )=521.235 E(ELEC)=-16931.588 | | E(HARM)=0.000 E(CDIH)=6.572 E(NCS )=0.000 E(NOE )=34.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=159.677 E(kin)=38.776 temperature=2.707 | | Etotal =164.967 grad(E)=0.376 E(BOND)=46.713 E(ANGL)=40.725 | | E(DIHE)=8.157 E(IMPR)=15.030 E(VDW )=39.480 E(ELEC)=89.514 | | E(HARM)=0.000 E(CDIH)=2.147 E(NCS )=0.000 E(NOE )=4.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585032 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5268.452 E(kin)=5359.675 temperature=374.209 | | Etotal =-10628.127 grad(E)=29.897 E(BOND)=1829.755 E(ANGL)=1522.997 | | E(DIHE)=2271.225 E(IMPR)=246.203 E(VDW )=607.991 E(ELEC)=-17148.741 | | E(HARM)=0.000 E(CDIH)=3.352 E(NCS )=0.000 E(NOE )=39.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5253.619 E(kin)=5374.400 temperature=375.237 | | Etotal =-10628.018 grad(E)=30.004 E(BOND)=1793.050 E(ANGL)=1525.931 | | E(DIHE)=2290.044 E(IMPR)=255.555 E(VDW )=555.441 E(ELEC)=-17093.373 | | E(HARM)=0.000 E(CDIH)=8.761 E(NCS )=0.000 E(NOE )=36.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.518 E(kin)=39.741 temperature=2.775 | | Etotal =38.522 grad(E)=0.195 E(BOND)=34.180 E(ANGL)=26.719 | | E(DIHE)=9.899 E(IMPR)=12.036 E(VDW )=23.061 E(ELEC)=31.961 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=4.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5104.991 E(kin)=5405.609 temperature=377.416 | | Etotal =-10510.599 grad(E)=30.209 E(BOND)=1808.189 E(ANGL)=1549.719 | | E(DIHE)=2290.268 E(IMPR)=271.935 E(VDW )=538.338 E(ELEC)=-17012.481 | | E(HARM)=0.000 E(CDIH)=7.666 E(NCS )=0.000 E(NOE )=35.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=186.974 E(kin)=50.155 temperature=3.502 | | Etotal =167.739 grad(E)=0.363 E(BOND)=43.639 E(ANGL)=41.858 | | E(DIHE)=9.073 E(IMPR)=21.300 E(VDW )=36.575 E(ELEC)=105.170 | | E(HARM)=0.000 E(CDIH)=2.798 E(NCS )=0.000 E(NOE )=4.436 | | 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 585787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586773 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5243.262 E(kin)=5317.971 temperature=371.297 | | Etotal =-10561.234 grad(E)=30.066 E(BOND)=1769.381 E(ANGL)=1600.971 | | E(DIHE)=2307.603 E(IMPR)=273.910 E(VDW )=672.728 E(ELEC)=-17227.656 | | E(HARM)=0.000 E(CDIH)=7.636 E(NCS )=0.000 E(NOE )=34.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5303.241 E(kin)=5366.944 temperature=374.716 | | Etotal =-10670.185 grad(E)=29.890 E(BOND)=1782.396 E(ANGL)=1527.740 | | E(DIHE)=2285.696 E(IMPR)=263.730 E(VDW )=627.393 E(ELEC)=-17202.843 | | E(HARM)=0.000 E(CDIH)=7.627 E(NCS )=0.000 E(NOE )=38.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.944 E(kin)=38.467 temperature=2.686 | | Etotal =51.382 grad(E)=0.227 E(BOND)=38.233 E(ANGL)=21.543 | | E(DIHE)=13.549 E(IMPR)=9.916 E(VDW )=25.064 E(ELEC)=39.661 | | E(HARM)=0.000 E(CDIH)=2.290 E(NCS )=0.000 E(NOE )=4.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5171.074 E(kin)=5392.720 temperature=376.516 | | Etotal =-10563.795 grad(E)=30.103 E(BOND)=1799.591 E(ANGL)=1542.393 | | E(DIHE)=2288.744 E(IMPR)=269.200 E(VDW )=568.023 E(ELEC)=-17075.935 | | E(HARM)=0.000 E(CDIH)=7.653 E(NCS )=0.000 E(NOE )=36.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=179.887 E(kin)=50.024 temperature=3.493 | | Etotal =159.050 grad(E)=0.357 E(BOND)=43.643 E(ANGL)=37.817 | | E(DIHE)=10.987 E(IMPR)=18.714 E(VDW )=53.513 E(ELEC)=126.297 | | E(HARM)=0.000 E(CDIH)=2.640 E(NCS )=0.000 E(NOE )=4.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588746 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5298.149 E(kin)=5389.030 temperature=376.259 | | Etotal =-10687.179 grad(E)=29.873 E(BOND)=1760.518 E(ANGL)=1498.365 | | E(DIHE)=2292.708 E(IMPR)=264.041 E(VDW )=670.294 E(ELEC)=-17206.608 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=28.432 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5269.142 E(kin)=5380.264 temperature=375.646 | | Etotal =-10649.406 grad(E)=29.900 E(BOND)=1794.713 E(ANGL)=1548.417 | | E(DIHE)=2279.500 E(IMPR)=274.024 E(VDW )=678.411 E(ELEC)=-17264.083 | | E(HARM)=0.000 E(CDIH)=6.162 E(NCS )=0.000 E(NOE )=33.448 | | 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)=25.899 E(kin)=31.628 temperature=2.208 | | Etotal =37.372 grad(E)=0.141 E(BOND)=41.682 E(ANGL)=32.056 | | E(DIHE)=7.785 E(IMPR)=5.215 E(VDW )=31.869 E(ELEC)=49.830 | | E(HARM)=0.000 E(CDIH)=2.154 E(NCS )=0.000 E(NOE )=3.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5195.591 E(kin)=5389.606 temperature=376.299 | | Etotal =-10585.197 grad(E)=30.052 E(BOND)=1798.372 E(ANGL)=1543.899 | | E(DIHE)=2286.433 E(IMPR)=270.406 E(VDW )=595.620 E(ELEC)=-17122.972 | | E(HARM)=0.000 E(CDIH)=7.281 E(NCS )=0.000 E(NOE )=35.764 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=161.989 E(kin)=46.433 temperature=3.242 | | Etotal =143.862 grad(E)=0.329 E(BOND)=43.213 E(ANGL)=36.555 | | E(DIHE)=11.032 E(IMPR)=16.547 E(VDW )=68.458 E(ELEC)=138.641 | | E(HARM)=0.000 E(CDIH)=2.608 E(NCS )=0.000 E(NOE )=4.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 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: 779 atoms have been selected out of 4805 SELRPN: 779 atoms have been selected out of 4805 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: 779 atoms have been selected out of 4805 SELRPN: 779 atoms have been selected out of 4805 SELRPN: 779 atoms have been selected out of 4805 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 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: 11 atoms have been selected out of 4805 SELRPN: 11 atoms have been selected out of 4805 SELRPN: 11 atoms have been selected out of 4805 SELRPN: 11 atoms have been selected out of 4805 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: 9 atoms have been selected out of 4805 SELRPN: 9 atoms have been selected out of 4805 SELRPN: 9 atoms have been selected out of 4805 SELRPN: 9 atoms have been selected out of 4805 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: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 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 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 96 atoms have been selected out of 4805 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 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= 14415 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 velocity [A/ps] : 0.03626 0.00850 -0.04046 ang. mom. [amu A/ps] : 57842.78474 -75192.86687-116184.16481 kin. ener. [Kcal/mol] : 0.86826 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 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)=-5577.707 E(kin)=4990.062 temperature=348.403 | | Etotal =-10567.769 grad(E)=29.738 E(BOND)=1729.919 E(ANGL)=1542.758 | | E(DIHE)=2292.708 E(IMPR)=369.658 E(VDW )=670.294 E(ELEC)=-17206.608 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=28.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589635 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5908.216 E(kin)=5129.122 temperature=358.112 | | Etotal =-11037.338 grad(E)=28.890 E(BOND)=1671.772 E(ANGL)=1408.312 | | E(DIHE)=2298.657 E(IMPR)=291.608 E(VDW )=612.029 E(ELEC)=-17354.580 | | E(HARM)=0.000 E(CDIH)=3.706 E(NCS )=0.000 E(NOE )=31.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5791.969 E(kin)=5056.282 temperature=353.026 | | Etotal =-10848.250 grad(E)=29.456 E(BOND)=1725.151 E(ANGL)=1470.319 | | E(DIHE)=2294.795 E(IMPR)=298.265 E(VDW )=620.669 E(ELEC)=-17299.119 | | E(HARM)=0.000 E(CDIH)=7.343 E(NCS )=0.000 E(NOE )=34.327 | | 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)=105.922 E(kin)=48.815 temperature=3.408 | | Etotal =94.175 grad(E)=0.290 E(BOND)=49.547 E(ANGL)=38.428 | | E(DIHE)=9.142 E(IMPR)=24.253 E(VDW )=24.335 E(ELEC)=39.997 | | E(HARM)=0.000 E(CDIH)=1.876 E(NCS )=0.000 E(NOE )=5.199 | | 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 589775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591603 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6103.083 E(kin)=5013.647 temperature=350.049 | | Etotal =-11116.729 grad(E)=28.983 E(BOND)=1673.668 E(ANGL)=1436.597 | | E(DIHE)=2274.446 E(IMPR)=273.403 E(VDW )=611.289 E(ELEC)=-17432.602 | | E(HARM)=0.000 E(CDIH)=5.725 E(NCS )=0.000 E(NOE )=40.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6067.268 E(kin)=5034.712 temperature=351.520 | | Etotal =-11101.980 grad(E)=29.039 E(BOND)=1708.445 E(ANGL)=1434.197 | | E(DIHE)=2276.112 E(IMPR)=264.945 E(VDW )=637.438 E(ELEC)=-17469.330 | | E(HARM)=0.000 E(CDIH)=7.483 E(NCS )=0.000 E(NOE )=38.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.330 E(kin)=36.770 temperature=2.567 | | Etotal =45.151 grad(E)=0.252 E(BOND)=34.912 E(ANGL)=21.133 | | E(DIHE)=8.594 E(IMPR)=9.701 E(VDW )=18.622 E(ELEC)=26.845 | | E(HARM)=0.000 E(CDIH)=2.176 E(NCS )=0.000 E(NOE )=5.447 | | 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)=-5929.618 E(kin)=5045.497 temperature=352.273 | | Etotal =-10975.115 grad(E)=29.247 E(BOND)=1716.798 E(ANGL)=1452.258 | | E(DIHE)=2285.454 E(IMPR)=281.605 E(VDW )=629.054 E(ELEC)=-17384.225 | | E(HARM)=0.000 E(CDIH)=7.413 E(NCS )=0.000 E(NOE )=36.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=162.044 E(kin)=44.539 temperature=3.110 | | Etotal =146.794 grad(E)=0.343 E(BOND)=43.666 E(ANGL)=35.886 | | E(DIHE)=12.883 E(IMPR)=24.874 E(VDW )=23.234 E(ELEC)=91.669 | | E(HARM)=0.000 E(CDIH)=2.032 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 592077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594381 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6188.049 E(kin)=5057.841 temperature=353.135 | | Etotal =-11245.890 grad(E)=28.574 E(BOND)=1619.302 E(ANGL)=1412.470 | | E(DIHE)=2288.429 E(IMPR)=241.357 E(VDW )=673.816 E(ELEC)=-17518.985 | | E(HARM)=0.000 E(CDIH)=5.610 E(NCS )=0.000 E(NOE )=32.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6121.092 E(kin)=5024.471 temperature=350.805 | | Etotal =-11145.562 grad(E)=28.939 E(BOND)=1695.930 E(ANGL)=1410.774 | | E(DIHE)=2277.686 E(IMPR)=253.783 E(VDW )=655.189 E(ELEC)=-17485.288 | | E(HARM)=0.000 E(CDIH)=7.509 E(NCS )=0.000 E(NOE )=38.854 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.218 E(kin)=36.910 temperature=2.577 | | Etotal =59.803 grad(E)=0.192 E(BOND)=38.978 E(ANGL)=20.244 | | E(DIHE)=5.628 E(IMPR)=11.928 E(VDW )=22.278 E(ELEC)=50.345 | | E(HARM)=0.000 E(CDIH)=2.087 E(NCS )=0.000 E(NOE )=5.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5993.443 E(kin)=5038.488 temperature=351.784 | | Etotal =-11031.931 grad(E)=29.145 E(BOND)=1709.842 E(ANGL)=1438.430 | | E(DIHE)=2282.865 E(IMPR)=272.331 E(VDW )=637.766 E(ELEC)=-17417.913 | | E(HARM)=0.000 E(CDIH)=7.445 E(NCS )=0.000 E(NOE )=37.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=162.096 E(kin)=43.300 temperature=3.023 | | Etotal =148.371 grad(E)=0.334 E(BOND)=43.294 E(ANGL)=37.116 | | E(DIHE)=11.602 E(IMPR)=25.138 E(VDW )=26.021 E(ELEC)=93.363 | | E(HARM)=0.000 E(CDIH)=2.051 E(NCS )=0.000 E(NOE )=5.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598507 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6215.826 E(kin)=4995.828 temperature=348.805 | | Etotal =-11211.654 grad(E)=28.968 E(BOND)=1684.851 E(ANGL)=1416.759 | | E(DIHE)=2281.686 E(IMPR)=266.554 E(VDW )=695.477 E(ELEC)=-17606.056 | | E(HARM)=0.000 E(CDIH)=9.201 E(NCS )=0.000 E(NOE )=39.874 | | 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)=-6202.974 E(kin)=5015.284 temperature=350.164 | | Etotal =-11218.257 grad(E)=28.818 E(BOND)=1685.293 E(ANGL)=1409.406 | | E(DIHE)=2288.675 E(IMPR)=241.563 E(VDW )=667.117 E(ELEC)=-17549.812 | | E(HARM)=0.000 E(CDIH)=5.623 E(NCS )=0.000 E(NOE )=33.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.633 E(kin)=25.339 temperature=1.769 | | Etotal =25.956 grad(E)=0.156 E(BOND)=31.167 E(ANGL)=18.741 | | E(DIHE)=4.595 E(IMPR)=11.278 E(VDW )=16.555 E(ELEC)=32.468 | | E(HARM)=0.000 E(CDIH)=1.554 E(NCS )=0.000 E(NOE )=6.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6045.825 E(kin)=5032.687 temperature=351.379 | | Etotal =-11078.512 grad(E)=29.063 E(BOND)=1703.705 E(ANGL)=1431.174 | | E(DIHE)=2284.317 E(IMPR)=264.639 E(VDW )=645.104 E(ELEC)=-17450.887 | | E(HARM)=0.000 E(CDIH)=6.989 E(NCS )=0.000 E(NOE )=36.447 | | 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 200 steps ----------------------- | E(kin)+E(total)=167.232 E(kin)=40.837 temperature=2.851 | | Etotal =152.277 grad(E)=0.331 E(BOND)=41.971 E(ANGL)=35.762 | | E(DIHE)=10.610 E(IMPR)=26.139 E(VDW )=27.164 E(ELEC)=100.315 | | E(HARM)=0.000 E(CDIH)=2.093 E(NCS )=0.000 E(NOE )=6.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 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: 779 atoms have been selected out of 4805 SELRPN: 779 atoms have been selected out of 4805 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: 779 atoms have been selected out of 4805 SELRPN: 779 atoms have been selected out of 4805 SELRPN: 779 atoms have been selected out of 4805 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 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: 11 atoms have been selected out of 4805 SELRPN: 11 atoms have been selected out of 4805 SELRPN: 11 atoms have been selected out of 4805 SELRPN: 11 atoms have been selected out of 4805 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: 9 atoms have been selected out of 4805 SELRPN: 9 atoms have been selected out of 4805 SELRPN: 9 atoms have been selected out of 4805 SELRPN: 9 atoms have been selected out of 4805 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: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 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 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 96 atoms have been selected out of 4805 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 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= 14415 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 velocity [A/ps] : 0.01313 -0.02485 -0.03675 ang. mom. [amu A/ps] :-255820.11005 25968.53589 -89583.52008 kin. ener. [Kcal/mol] : 0.61445 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 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)=-6400.170 E(kin)=4690.729 temperature=327.504 | | Etotal =-11090.899 grad(E)=28.938 E(BOND)=1657.428 E(ANGL)=1458.315 | | E(DIHE)=2281.686 E(IMPR)=373.176 E(VDW )=695.477 E(ELEC)=-17606.056 | | E(HARM)=0.000 E(CDIH)=9.201 E(NCS )=0.000 E(NOE )=39.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598444 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6851.317 E(kin)=4689.575 temperature=327.423 | | Etotal =-11540.892 grad(E)=27.979 E(BOND)=1635.797 E(ANGL)=1365.278 | | E(DIHE)=2290.922 E(IMPR)=231.439 E(VDW )=784.082 E(ELEC)=-17885.339 | | E(HARM)=0.000 E(CDIH)=3.575 E(NCS )=0.000 E(NOE )=33.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6650.346 E(kin)=4709.758 temperature=328.832 | | Etotal =-11360.104 grad(E)=28.387 E(BOND)=1685.531 E(ANGL)=1389.913 | | E(DIHE)=2286.836 E(IMPR)=252.436 E(VDW )=717.867 E(ELEC)=-17733.992 | | E(HARM)=0.000 E(CDIH)=6.769 E(NCS )=0.000 E(NOE )=34.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=133.934 E(kin)=29.749 temperature=2.077 | | Etotal =125.453 grad(E)=0.245 E(BOND)=24.271 E(ANGL)=27.842 | | E(DIHE)=6.429 E(IMPR)=30.914 E(VDW )=52.969 E(ELEC)=122.676 | | E(HARM)=0.000 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=3.329 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 598273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598808 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6959.946 E(kin)=4631.988 temperature=323.402 | | Etotal =-11591.934 grad(E)=27.965 E(BOND)=1637.958 E(ANGL)=1356.931 | | E(DIHE)=2272.632 E(IMPR)=249.551 E(VDW )=795.424 E(ELEC)=-17943.079 | | E(HARM)=0.000 E(CDIH)=7.507 E(NCS )=0.000 E(NOE )=31.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6938.856 E(kin)=4667.219 temperature=325.862 | | Etotal =-11606.075 grad(E)=27.963 E(BOND)=1649.222 E(ANGL)=1343.191 | | E(DIHE)=2283.835 E(IMPR)=252.963 E(VDW )=802.100 E(ELEC)=-17977.875 | | E(HARM)=0.000 E(CDIH)=5.650 E(NCS )=0.000 E(NOE )=34.840 | | 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 50 steps ----------------------- | E(kin)+E(total)=38.766 E(kin)=36.398 temperature=2.541 | | Etotal =40.747 grad(E)=0.163 E(BOND)=23.713 E(ANGL)=22.341 | | E(DIHE)=6.846 E(IMPR)=10.766 E(VDW )=21.200 E(ELEC)=34.938 | | E(HARM)=0.000 E(CDIH)=1.745 E(NCS )=0.000 E(NOE )=3.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6794.601 E(kin)=4688.488 temperature=327.347 | | Etotal =-11483.090 grad(E)=28.175 E(BOND)=1667.376 E(ANGL)=1366.552 | | E(DIHE)=2285.335 E(IMPR)=252.699 E(VDW )=759.984 E(ELEC)=-17855.933 | | E(HARM)=0.000 E(CDIH)=6.209 E(NCS )=0.000 E(NOE )=34.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=174.729 E(kin)=39.463 temperature=2.755 | | Etotal =154.353 grad(E)=0.297 E(BOND)=30.088 E(ANGL)=34.393 | | E(DIHE)=6.808 E(IMPR)=23.149 E(VDW )=58.321 E(ELEC)=151.673 | | E(HARM)=0.000 E(CDIH)=1.896 E(NCS )=0.000 E(NOE )=3.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599559 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7007.361 E(kin)=4649.855 temperature=324.650 | | Etotal =-11657.216 grad(E)=27.916 E(BOND)=1643.710 E(ANGL)=1373.422 | | E(DIHE)=2269.928 E(IMPR)=268.625 E(VDW )=652.766 E(ELEC)=-17908.454 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=38.136 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6976.079 E(kin)=4661.522 temperature=325.464 | | Etotal =-11637.601 grad(E)=27.892 E(BOND)=1647.600 E(ANGL)=1364.909 | | E(DIHE)=2266.486 E(IMPR)=249.837 E(VDW )=733.981 E(ELEC)=-17942.539 | | E(HARM)=0.000 E(CDIH)=5.929 E(NCS )=0.000 E(NOE )=36.195 | | 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)=20.093 E(kin)=29.522 temperature=2.061 | | Etotal =34.905 grad(E)=0.180 E(BOND)=26.498 E(ANGL)=17.015 | | E(DIHE)=9.536 E(IMPR)=8.938 E(VDW )=46.039 E(ELEC)=28.724 | | E(HARM)=0.000 E(CDIH)=1.798 E(NCS )=0.000 E(NOE )=4.437 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6855.094 E(kin)=4679.500 temperature=326.720 | | Etotal =-11534.593 grad(E)=28.081 E(BOND)=1660.784 E(ANGL)=1366.004 | | E(DIHE)=2279.052 E(IMPR)=251.745 E(VDW )=751.316 E(ELEC)=-17884.802 | | E(HARM)=0.000 E(CDIH)=6.116 E(NCS )=0.000 E(NOE )=35.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=166.753 E(kin)=38.605 temperature=2.695 | | Etotal =146.951 grad(E)=0.296 E(BOND)=30.405 E(ANGL)=29.761 | | E(DIHE)=11.839 E(IMPR)=19.639 E(VDW )=55.896 E(ELEC)=131.447 | | E(HARM)=0.000 E(CDIH)=1.868 E(NCS )=0.000 E(NOE )=3.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602379 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7026.987 E(kin)=4685.511 temperature=327.139 | | Etotal =-11712.498 grad(E)=27.825 E(BOND)=1632.121 E(ANGL)=1342.504 | | E(DIHE)=2287.066 E(IMPR)=268.311 E(VDW )=793.878 E(ELEC)=-18085.371 | | E(HARM)=0.000 E(CDIH)=11.417 E(NCS )=0.000 E(NOE )=37.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6985.058 E(kin)=4658.106 temperature=325.226 | | Etotal =-11643.164 grad(E)=27.885 E(BOND)=1643.929 E(ANGL)=1354.396 | | E(DIHE)=2283.222 E(IMPR)=255.768 E(VDW )=692.702 E(ELEC)=-17918.883 | | E(HARM)=0.000 E(CDIH)=7.574 E(NCS )=0.000 E(NOE )=38.127 | | 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)=25.212 E(kin)=34.930 temperature=2.439 | | Etotal =42.518 grad(E)=0.138 E(BOND)=27.312 E(ANGL)=19.706 | | E(DIHE)=8.524 E(IMPR)=10.958 E(VDW )=55.842 E(ELEC)=68.700 | | E(HARM)=0.000 E(CDIH)=2.877 E(NCS )=0.000 E(NOE )=5.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6887.585 E(kin)=4674.151 temperature=326.346 | | Etotal =-11561.736 grad(E)=28.032 E(BOND)=1656.571 E(ANGL)=1363.102 | | E(DIHE)=2280.095 E(IMPR)=252.751 E(VDW )=736.662 E(ELEC)=-17893.322 | | E(HARM)=0.000 E(CDIH)=6.480 E(NCS )=0.000 E(NOE )=35.925 | | 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 200 steps ----------------------- | E(kin)+E(total)=155.502 E(kin)=38.840 temperature=2.712 | | Etotal =137.325 grad(E)=0.278 E(BOND)=30.547 E(ANGL)=28.047 | | E(DIHE)=11.249 E(IMPR)=17.953 E(VDW )=61.376 E(ELEC)=119.818 | | E(HARM)=0.000 E(CDIH)=2.255 E(NCS )=0.000 E(NOE )=4.410 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 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: 779 atoms have been selected out of 4805 SELRPN: 779 atoms have been selected out of 4805 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: 779 atoms have been selected out of 4805 SELRPN: 779 atoms have been selected out of 4805 SELRPN: 779 atoms have been selected out of 4805 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 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: 11 atoms have been selected out of 4805 SELRPN: 11 atoms have been selected out of 4805 SELRPN: 11 atoms have been selected out of 4805 SELRPN: 11 atoms have been selected out of 4805 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: 9 atoms have been selected out of 4805 SELRPN: 9 atoms have been selected out of 4805 SELRPN: 9 atoms have been selected out of 4805 SELRPN: 9 atoms have been selected out of 4805 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: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 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 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 96 atoms have been selected out of 4805 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 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= 14415 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 velocity [A/ps] : -0.01210 0.01138 0.00442 ang. mom. [amu A/ps] : 54579.03078 -18932.02103 -98764.53133 kin. ener. [Kcal/mol] : 0.08484 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 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)=-7232.577 E(kin)=4358.965 temperature=304.340 | | Etotal =-11591.541 grad(E)=27.892 E(BOND)=1605.924 E(ANGL)=1384.798 | | E(DIHE)=2287.066 E(IMPR)=373.171 E(VDW )=793.878 E(ELEC)=-18085.371 | | E(HARM)=0.000 E(CDIH)=11.417 E(NCS )=0.000 E(NOE )=37.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602391 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7678.182 E(kin)=4352.539 temperature=303.891 | | Etotal =-12030.722 grad(E)=26.723 E(BOND)=1554.927 E(ANGL)=1278.986 | | E(DIHE)=2283.566 E(IMPR)=254.110 E(VDW )=729.824 E(ELEC)=-18173.113 | | E(HARM)=0.000 E(CDIH)=7.934 E(NCS )=0.000 E(NOE )=33.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7539.880 E(kin)=4350.697 temperature=303.763 | | Etotal =-11890.576 grad(E)=27.072 E(BOND)=1584.749 E(ANGL)=1291.699 | | E(DIHE)=2280.205 E(IMPR)=259.862 E(VDW )=744.474 E(ELEC)=-18097.033 | | E(HARM)=0.000 E(CDIH)=8.830 E(NCS )=0.000 E(NOE )=36.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.760 E(kin)=45.839 temperature=3.200 | | Etotal =97.097 grad(E)=0.230 E(BOND)=31.807 E(ANGL)=24.441 | | E(DIHE)=4.044 E(IMPR)=33.589 E(VDW )=29.480 E(ELEC)=28.762 | | E(HARM)=0.000 E(CDIH)=1.726 E(NCS )=0.000 E(NOE )=4.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603592 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7822.539 E(kin)=4279.486 temperature=298.791 | | Etotal =-12102.025 grad(E)=26.770 E(BOND)=1572.511 E(ANGL)=1249.913 | | E(DIHE)=2279.630 E(IMPR)=225.109 E(VDW )=854.358 E(ELEC)=-18318.948 | | E(HARM)=0.000 E(CDIH)=7.320 E(NCS )=0.000 E(NOE )=28.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7779.587 E(kin)=4313.026 temperature=301.133 | | Etotal =-12092.612 grad(E)=26.695 E(BOND)=1563.769 E(ANGL)=1258.360 | | E(DIHE)=2276.272 E(IMPR)=228.785 E(VDW )=798.667 E(ELEC)=-18260.367 | | E(HARM)=0.000 E(CDIH)=7.379 E(NCS )=0.000 E(NOE )=34.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.495 E(kin)=27.276 temperature=1.904 | | Etotal =36.358 grad(E)=0.178 E(BOND)=24.503 E(ANGL)=17.062 | | E(DIHE)=5.568 E(IMPR)=16.743 E(VDW )=35.159 E(ELEC)=53.963 | | E(HARM)=0.000 E(CDIH)=1.868 E(NCS )=0.000 E(NOE )=4.762 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7659.733 E(kin)=4331.861 temperature=302.448 | | Etotal =-11991.594 grad(E)=26.884 E(BOND)=1574.259 E(ANGL)=1275.030 | | E(DIHE)=2278.239 E(IMPR)=244.323 E(VDW )=771.571 E(ELEC)=-18178.700 | | E(HARM)=0.000 E(CDIH)=8.105 E(NCS )=0.000 E(NOE )=35.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.213 E(kin)=42.159 temperature=2.944 | | Etotal =124.818 grad(E)=0.279 E(BOND)=30.267 E(ANGL)=26.872 | | E(DIHE)=5.248 E(IMPR)=30.753 E(VDW )=42.271 E(ELEC)=92.407 | | E(HARM)=0.000 E(CDIH)=1.939 E(NCS )=0.000 E(NOE )=4.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605083 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7956.154 E(kin)=4288.839 temperature=299.444 | | Etotal =-12244.993 grad(E)=26.897 E(BOND)=1539.767 E(ANGL)=1252.297 | | E(DIHE)=2271.834 E(IMPR)=226.573 E(VDW )=863.066 E(ELEC)=-18444.331 | | E(HARM)=0.000 E(CDIH)=3.128 E(NCS )=0.000 E(NOE )=42.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7911.927 E(kin)=4314.419 temperature=301.230 | | Etotal =-12226.346 grad(E)=26.470 E(BOND)=1546.104 E(ANGL)=1231.640 | | E(DIHE)=2284.414 E(IMPR)=232.093 E(VDW )=849.988 E(ELEC)=-18413.100 | | E(HARM)=0.000 E(CDIH)=5.103 E(NCS )=0.000 E(NOE )=37.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.458 E(kin)=27.553 temperature=1.924 | | Etotal =45.787 grad(E)=0.256 E(BOND)=28.180 E(ANGL)=25.817 | | E(DIHE)=10.165 E(IMPR)=10.315 E(VDW )=16.959 E(ELEC)=42.158 | | E(HARM)=0.000 E(CDIH)=1.801 E(NCS )=0.000 E(NOE )=6.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7743.798 E(kin)=4326.047 temperature=302.042 | | Etotal =-12069.845 grad(E)=26.746 E(BOND)=1564.874 E(ANGL)=1260.566 | | E(DIHE)=2280.297 E(IMPR)=240.247 E(VDW )=797.710 E(ELEC)=-18256.833 | | E(HARM)=0.000 E(CDIH)=7.104 E(NCS )=0.000 E(NOE )=36.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=174.740 E(kin)=38.802 temperature=2.709 | | Etotal =152.746 grad(E)=0.334 E(BOND)=32.428 E(ANGL)=33.495 | | E(DIHE)=7.828 E(IMPR)=26.442 E(VDW )=51.513 E(ELEC)=135.995 | | E(HARM)=0.000 E(CDIH)=2.364 E(NCS )=0.000 E(NOE )=5.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608417 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8073.105 E(kin)=4339.915 temperature=303.010 | | Etotal =-12413.020 grad(E)=25.999 E(BOND)=1484.534 E(ANGL)=1224.064 | | E(DIHE)=2286.064 E(IMPR)=222.021 E(VDW )=901.185 E(ELEC)=-18570.670 | | E(HARM)=0.000 E(CDIH)=7.368 E(NCS )=0.000 E(NOE )=32.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7989.466 E(kin)=4311.395 temperature=301.019 | | Etotal =-12300.861 grad(E)=26.340 E(BOND)=1535.503 E(ANGL)=1244.014 | | E(DIHE)=2276.298 E(IMPR)=241.113 E(VDW )=898.391 E(ELEC)=-18535.250 | | E(HARM)=0.000 E(CDIH)=5.431 E(NCS )=0.000 E(NOE )=33.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.254 E(kin)=33.780 temperature=2.358 | | Etotal =59.490 grad(E)=0.333 E(BOND)=25.074 E(ANGL)=24.538 | | E(DIHE)=8.226 E(IMPR)=13.304 E(VDW )=19.544 E(ELEC)=40.223 | | E(HARM)=0.000 E(CDIH)=1.500 E(NCS )=0.000 E(NOE )=5.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7805.215 E(kin)=4322.384 temperature=301.786 | | Etotal =-12127.599 grad(E)=26.644 E(BOND)=1557.531 E(ANGL)=1256.428 | | E(DIHE)=2279.297 E(IMPR)=240.463 E(VDW )=822.880 E(ELEC)=-18326.438 | | E(HARM)=0.000 E(CDIH)=6.686 E(NCS )=0.000 E(NOE )=35.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=186.069 E(kin)=38.141 temperature=2.663 | | Etotal =168.493 grad(E)=0.377 E(BOND)=33.281 E(ANGL)=32.301 | | E(DIHE)=8.116 E(IMPR)=23.849 E(VDW )=63.137 E(ELEC)=169.734 | | E(HARM)=0.000 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=5.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 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: 779 atoms have been selected out of 4805 SELRPN: 779 atoms have been selected out of 4805 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: 779 atoms have been selected out of 4805 SELRPN: 779 atoms have been selected out of 4805 SELRPN: 779 atoms have been selected out of 4805 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 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: 11 atoms have been selected out of 4805 SELRPN: 11 atoms have been selected out of 4805 SELRPN: 11 atoms have been selected out of 4805 SELRPN: 11 atoms have been selected out of 4805 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: 9 atoms have been selected out of 4805 SELRPN: 9 atoms have been selected out of 4805 SELRPN: 9 atoms have been selected out of 4805 SELRPN: 9 atoms have been selected out of 4805 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: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 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 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 96 atoms have been selected out of 4805 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 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= 14415 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 velocity [A/ps] : -0.00684 0.04698 0.05166 ang. mom. [amu A/ps] : -73175.41654-179659.47765 -19485.17597 kin. ener. [Kcal/mol] : 1.41332 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 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)=-8440.271 E(kin)=3885.308 temperature=271.270 | | Etotal =-12325.579 grad(E)=26.129 E(BOND)=1461.668 E(ANGL)=1264.454 | | E(DIHE)=2286.064 E(IMPR)=291.939 E(VDW )=901.185 E(ELEC)=-18570.670 | | E(HARM)=0.000 E(CDIH)=7.368 E(NCS )=0.000 E(NOE )=32.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607634 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8674.510 E(kin)=3963.361 temperature=276.719 | | Etotal =-12637.871 grad(E)=25.713 E(BOND)=1477.058 E(ANGL)=1145.883 | | E(DIHE)=2290.730 E(IMPR)=223.285 E(VDW )=900.100 E(ELEC)=-18720.136 | | E(HARM)=0.000 E(CDIH)=4.130 E(NCS )=0.000 E(NOE )=41.080 | | 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)=-8574.509 E(kin)=3969.339 temperature=277.137 | | Etotal =-12543.848 grad(E)=25.745 E(BOND)=1479.140 E(ANGL)=1194.224 | | E(DIHE)=2285.066 E(IMPR)=240.066 E(VDW )=908.910 E(ELEC)=-18692.054 | | E(HARM)=0.000 E(CDIH)=5.877 E(NCS )=0.000 E(NOE )=34.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.235 E(kin)=25.133 temperature=1.755 | | Etotal =72.235 grad(E)=0.190 E(BOND)=23.335 E(ANGL)=18.060 | | E(DIHE)=5.758 E(IMPR)=20.563 E(VDW )=12.475 E(ELEC)=44.691 | | E(HARM)=0.000 E(CDIH)=1.636 E(NCS )=0.000 E(NOE )=4.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608205 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8817.644 E(kin)=3881.648 temperature=271.014 | | Etotal =-12699.292 grad(E)=25.634 E(BOND)=1480.279 E(ANGL)=1155.363 | | E(DIHE)=2268.425 E(IMPR)=215.307 E(VDW )=973.439 E(ELEC)=-18836.214 | | E(HARM)=0.000 E(CDIH)=4.886 E(NCS )=0.000 E(NOE )=39.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8786.364 E(kin)=3954.278 temperature=276.085 | | Etotal =-12740.641 grad(E)=25.395 E(BOND)=1458.981 E(ANGL)=1156.911 | | E(DIHE)=2278.829 E(IMPR)=229.296 E(VDW )=932.969 E(ELEC)=-18838.187 | | E(HARM)=0.000 E(CDIH)=4.281 E(NCS )=0.000 E(NOE )=36.279 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.422 E(kin)=27.808 temperature=1.942 | | Etotal =49.766 grad(E)=0.157 E(BOND)=24.361 E(ANGL)=18.225 | | E(DIHE)=11.353 E(IMPR)=7.873 E(VDW )=26.880 E(ELEC)=57.257 | | E(HARM)=0.000 E(CDIH)=1.089 E(NCS )=0.000 E(NOE )=3.854 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8680.436 E(kin)=3961.808 temperature=276.611 | | Etotal =-12642.245 grad(E)=25.570 E(BOND)=1469.060 E(ANGL)=1175.567 | | E(DIHE)=2281.948 E(IMPR)=234.681 E(VDW )=920.939 E(ELEC)=-18765.120 | | E(HARM)=0.000 E(CDIH)=5.079 E(NCS )=0.000 E(NOE )=35.601 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=125.678 E(kin)=27.553 temperature=1.924 | | Etotal =116.315 grad(E)=0.247 E(BOND)=25.896 E(ANGL)=26.024 | | E(DIHE)=9.526 E(IMPR)=16.474 E(VDW )=24.162 E(ELEC)=89.311 | | E(HARM)=0.000 E(CDIH)=1.603 E(NCS )=0.000 E(NOE )=4.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609725 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8888.310 E(kin)=3941.466 temperature=275.191 | | Etotal =-12829.776 grad(E)=25.357 E(BOND)=1432.599 E(ANGL)=1185.072 | | E(DIHE)=2272.041 E(IMPR)=229.231 E(VDW )=972.787 E(ELEC)=-18972.012 | | E(HARM)=0.000 E(CDIH)=6.763 E(NCS )=0.000 E(NOE )=43.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8830.811 E(kin)=3948.743 temperature=275.699 | | Etotal =-12779.554 grad(E)=25.374 E(BOND)=1458.069 E(ANGL)=1167.649 | | E(DIHE)=2266.287 E(IMPR)=222.836 E(VDW )=955.170 E(ELEC)=-18888.335 | | E(HARM)=0.000 E(CDIH)=5.795 E(NCS )=0.000 E(NOE )=32.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.138 E(kin)=26.058 temperature=1.819 | | Etotal =48.402 grad(E)=0.139 E(BOND)=18.415 E(ANGL)=16.135 | | E(DIHE)=4.556 E(IMPR)=6.396 E(VDW )=17.934 E(ELEC)=51.480 | | E(HARM)=0.000 E(CDIH)=1.272 E(NCS )=0.000 E(NOE )=4.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8730.561 E(kin)=3957.453 temperature=276.307 | | Etotal =-12688.014 grad(E)=25.505 E(BOND)=1465.397 E(ANGL)=1172.928 | | E(DIHE)=2276.727 E(IMPR)=230.733 E(VDW )=932.350 E(ELEC)=-18806.192 | | E(HARM)=0.000 E(CDIH)=5.318 E(NCS )=0.000 E(NOE )=34.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=126.648 E(kin)=27.756 temperature=1.938 | | Etotal =118.280 grad(E)=0.236 E(BOND)=24.227 E(ANGL)=23.499 | | E(DIHE)=11.042 E(IMPR)=15.025 E(VDW )=27.510 E(ELEC)=97.851 | | E(HARM)=0.000 E(CDIH)=1.538 E(NCS )=0.000 E(NOE )=4.322 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 610220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611813 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9004.340 E(kin)=3918.064 temperature=273.557 | | Etotal =-12922.403 grad(E)=25.192 E(BOND)=1468.673 E(ANGL)=1166.609 | | E(DIHE)=2278.727 E(IMPR)=244.011 E(VDW )=1037.142 E(ELEC)=-19155.967 | | E(HARM)=0.000 E(CDIH)=2.912 E(NCS )=0.000 E(NOE )=35.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8918.970 E(kin)=3952.176 temperature=275.938 | | Etotal =-12871.146 grad(E)=25.232 E(BOND)=1455.907 E(ANGL)=1152.355 | | E(DIHE)=2278.000 E(IMPR)=234.422 E(VDW )=1043.102 E(ELEC)=-19076.450 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=35.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.734 E(kin)=29.606 temperature=2.067 | | Etotal =49.424 grad(E)=0.179 E(BOND)=21.317 E(ANGL)=15.715 | | E(DIHE)=5.014 E(IMPR)=7.368 E(VDW )=38.319 E(ELEC)=60.443 | | E(HARM)=0.000 E(CDIH)=2.065 E(NCS )=0.000 E(NOE )=4.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8777.663 E(kin)=3956.134 temperature=276.215 | | Etotal =-12733.797 grad(E)=25.437 E(BOND)=1463.024 E(ANGL)=1167.785 | | E(DIHE)=2277.045 E(IMPR)=231.655 E(VDW )=960.038 E(ELEC)=-18873.756 | | E(HARM)=0.000 E(CDIH)=5.428 E(NCS )=0.000 E(NOE )=34.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=137.672 E(kin)=28.322 temperature=1.977 | | Etotal =131.877 grad(E)=0.252 E(BOND)=23.889 E(ANGL)=23.564 | | E(DIHE)=9.901 E(IMPR)=13.618 E(VDW )=56.873 E(ELEC)=147.612 | | E(HARM)=0.000 E(CDIH)=1.696 E(NCS )=0.000 E(NOE )=4.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 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: 779 atoms have been selected out of 4805 SELRPN: 779 atoms have been selected out of 4805 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: 779 atoms have been selected out of 4805 SELRPN: 779 atoms have been selected out of 4805 SELRPN: 779 atoms have been selected out of 4805 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 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: 11 atoms have been selected out of 4805 SELRPN: 11 atoms have been selected out of 4805 SELRPN: 11 atoms have been selected out of 4805 SELRPN: 11 atoms have been selected out of 4805 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: 9 atoms have been selected out of 4805 SELRPN: 9 atoms have been selected out of 4805 SELRPN: 9 atoms have been selected out of 4805 SELRPN: 9 atoms have been selected out of 4805 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: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 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 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 96 atoms have been selected out of 4805 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 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= 14415 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 velocity [A/ps] : 0.01561 -0.01489 -0.01753 ang. mom. [amu A/ps] :-248476.87087 -70710.87174 104102.97338 kin. ener. [Kcal/mol] : 0.22182 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 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)=-9273.357 E(kin)=3558.967 temperature=248.485 | | Etotal =-12832.324 grad(E)=25.501 E(BOND)=1446.308 E(ANGL)=1205.573 | | E(DIHE)=2278.727 E(IMPR)=317.490 E(VDW )=1037.142 E(ELEC)=-19155.967 | | E(HARM)=0.000 E(CDIH)=2.912 E(NCS )=0.000 E(NOE )=35.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613141 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9604.783 E(kin)=3577.030 temperature=249.746 | | Etotal =-13181.814 grad(E)=25.002 E(BOND)=1427.229 E(ANGL)=1096.703 | | E(DIHE)=2279.587 E(IMPR)=225.551 E(VDW )=916.525 E(ELEC)=-19176.360 | | E(HARM)=0.000 E(CDIH)=9.336 E(NCS )=0.000 E(NOE )=39.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9470.590 E(kin)=3621.892 temperature=252.878 | | Etotal =-13092.482 grad(E)=24.858 E(BOND)=1411.806 E(ANGL)=1101.393 | | E(DIHE)=2282.925 E(IMPR)=235.134 E(VDW )=945.909 E(ELEC)=-19109.095 | | E(HARM)=0.000 E(CDIH)=5.276 E(NCS )=0.000 E(NOE )=34.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.718 E(kin)=30.043 temperature=2.098 | | Etotal =86.170 grad(E)=0.342 E(BOND)=30.012 E(ANGL)=22.015 | | E(DIHE)=4.674 E(IMPR)=19.100 E(VDW )=33.484 E(ELEC)=35.660 | | E(HARM)=0.000 E(CDIH)=1.737 E(NCS )=0.000 E(NOE )=5.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615027 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9790.702 E(kin)=3596.210 temperature=251.085 | | Etotal =-13386.912 grad(E)=24.362 E(BOND)=1391.082 E(ANGL)=1062.903 | | E(DIHE)=2284.745 E(IMPR)=212.696 E(VDW )=1038.002 E(ELEC)=-19422.887 | | E(HARM)=0.000 E(CDIH)=8.657 E(NCS )=0.000 E(NOE )=37.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9708.247 E(kin)=3603.806 temperature=251.615 | | Etotal =-13312.053 grad(E)=24.440 E(BOND)=1395.363 E(ANGL)=1076.563 | | E(DIHE)=2282.598 E(IMPR)=212.407 E(VDW )=994.413 E(ELEC)=-19317.159 | | E(HARM)=0.000 E(CDIH)=6.687 E(NCS )=0.000 E(NOE )=37.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.882 E(kin)=20.228 temperature=1.412 | | Etotal =56.844 grad(E)=0.258 E(BOND)=28.917 E(ANGL)=22.888 | | E(DIHE)=3.575 E(IMPR)=12.695 E(VDW )=27.008 E(ELEC)=54.888 | | E(HARM)=0.000 E(CDIH)=1.733 E(NCS )=0.000 E(NOE )=3.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9589.418 E(kin)=3612.849 temperature=252.247 | | Etotal =-13202.268 grad(E)=24.649 E(BOND)=1403.585 E(ANGL)=1088.978 | | E(DIHE)=2282.761 E(IMPR)=223.770 E(VDW )=970.161 E(ELEC)=-19213.127 | | E(HARM)=0.000 E(CDIH)=5.982 E(NCS )=0.000 E(NOE )=35.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=143.221 E(kin)=27.160 temperature=1.896 | | Etotal =131.838 grad(E)=0.368 E(BOND)=30.595 E(ANGL)=25.659 | | E(DIHE)=4.164 E(IMPR)=19.802 E(VDW )=38.903 E(ELEC)=113.863 | | E(HARM)=0.000 E(CDIH)=1.873 E(NCS )=0.000 E(NOE )=4.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617404 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9825.534 E(kin)=3558.277 temperature=248.437 | | Etotal =-13383.811 grad(E)=24.366 E(BOND)=1442.662 E(ANGL)=1023.547 | | E(DIHE)=2278.217 E(IMPR)=201.210 E(VDW )=1086.713 E(ELEC)=-19468.551 | | E(HARM)=0.000 E(CDIH)=7.397 E(NCS )=0.000 E(NOE )=44.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9817.309 E(kin)=3583.888 temperature=250.225 | | Etotal =-13401.197 grad(E)=24.267 E(BOND)=1385.952 E(ANGL)=1064.961 | | E(DIHE)=2285.815 E(IMPR)=215.393 E(VDW )=1066.815 E(ELEC)=-19460.067 | | E(HARM)=0.000 E(CDIH)=5.324 E(NCS )=0.000 E(NOE )=34.611 | | 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)=12.230 E(kin)=16.221 temperature=1.133 | | Etotal =17.839 grad(E)=0.111 E(BOND)=28.417 E(ANGL)=18.363 | | E(DIHE)=5.956 E(IMPR)=8.618 E(VDW )=14.138 E(ELEC)=26.079 | | E(HARM)=0.000 E(CDIH)=1.694 E(NCS )=0.000 E(NOE )=3.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9665.382 E(kin)=3603.195 temperature=251.573 | | Etotal =-13268.577 grad(E)=24.522 E(BOND)=1397.707 E(ANGL)=1080.972 | | E(DIHE)=2283.779 E(IMPR)=220.978 E(VDW )=1002.379 E(ELEC)=-19295.440 | | E(HARM)=0.000 E(CDIH)=5.762 E(NCS )=0.000 E(NOE )=35.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=158.952 E(kin)=27.674 temperature=1.932 | | Etotal =143.135 grad(E)=0.356 E(BOND)=31.021 E(ANGL)=26.067 | | E(DIHE)=5.046 E(IMPR)=17.371 E(VDW )=56.139 E(ELEC)=149.736 | | E(HARM)=0.000 E(CDIH)=1.841 E(NCS )=0.000 E(NOE )=4.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619582 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9813.966 E(kin)=3549.105 temperature=247.796 | | Etotal =-13363.070 grad(E)=24.301 E(BOND)=1428.723 E(ANGL)=1049.562 | | E(DIHE)=2283.136 E(IMPR)=224.129 E(VDW )=1114.739 E(ELEC)=-19493.277 | | E(HARM)=0.000 E(CDIH)=3.270 E(NCS )=0.000 E(NOE )=26.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9815.108 E(kin)=3578.954 temperature=249.880 | | Etotal =-13394.062 grad(E)=24.265 E(BOND)=1381.340 E(ANGL)=1062.592 | | E(DIHE)=2283.865 E(IMPR)=207.680 E(VDW )=1085.454 E(ELEC)=-19452.361 | | E(HARM)=0.000 E(CDIH)=5.155 E(NCS )=0.000 E(NOE )=32.213 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.681 E(kin)=22.024 temperature=1.538 | | Etotal =21.851 grad(E)=0.118 E(BOND)=29.097 E(ANGL)=17.448 | | E(DIHE)=4.632 E(IMPR)=9.088 E(VDW )=15.897 E(ELEC)=26.925 | | E(HARM)=0.000 E(CDIH)=1.673 E(NCS )=0.000 E(NOE )=5.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9702.813 E(kin)=3597.135 temperature=251.150 | | Etotal =-13299.949 grad(E)=24.458 E(BOND)=1393.615 E(ANGL)=1076.377 | | E(DIHE)=2283.801 E(IMPR)=217.653 E(VDW )=1023.148 E(ELEC)=-19334.671 | | E(HARM)=0.000 E(CDIH)=5.611 E(NCS )=0.000 E(NOE )=34.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=152.237 E(kin)=28.387 temperature=1.982 | | Etotal =135.785 grad(E)=0.333 E(BOND)=31.362 E(ANGL)=25.477 | | E(DIHE)=4.946 E(IMPR)=16.737 E(VDW )=60.999 E(ELEC)=147.017 | | E(HARM)=0.000 E(CDIH)=1.820 E(NCS )=0.000 E(NOE )=4.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 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: 779 atoms have been selected out of 4805 SELRPN: 779 atoms have been selected out of 4805 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: 779 atoms have been selected out of 4805 SELRPN: 779 atoms have been selected out of 4805 SELRPN: 779 atoms have been selected out of 4805 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 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: 11 atoms have been selected out of 4805 SELRPN: 11 atoms have been selected out of 4805 SELRPN: 11 atoms have been selected out of 4805 SELRPN: 11 atoms have been selected out of 4805 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: 9 atoms have been selected out of 4805 SELRPN: 9 atoms have been selected out of 4805 SELRPN: 9 atoms have been selected out of 4805 SELRPN: 9 atoms have been selected out of 4805 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: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 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 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 96 atoms have been selected out of 4805 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 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= 14415 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 velocity [A/ps] : 0.01950 0.00636 -0.02924 ang. mom. [amu A/ps] :-216763.93112 139879.37566 25663.93178 kin. ener. [Kcal/mol] : 0.36622 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 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)=-10051.744 E(kin)=3224.625 temperature=225.141 | | Etotal =-13276.369 grad(E)=24.773 E(BOND)=1408.135 E(ANGL)=1087.460 | | E(DIHE)=2283.136 E(IMPR)=293.520 E(VDW )=1114.739 E(ELEC)=-19493.277 | | E(HARM)=0.000 E(CDIH)=3.270 E(NCS )=0.000 E(NOE )=26.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10497.673 E(kin)=3269.324 temperature=228.262 | | Etotal =-13766.998 grad(E)=23.700 E(BOND)=1341.342 E(ANGL)=996.699 | | E(DIHE)=2286.205 E(IMPR)=220.169 E(VDW )=1011.399 E(ELEC)=-19663.527 | | E(HARM)=0.000 E(CDIH)=5.508 E(NCS )=0.000 E(NOE )=35.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10313.331 E(kin)=3278.061 temperature=228.872 | | Etotal =-13591.391 grad(E)=23.947 E(BOND)=1343.893 E(ANGL)=1013.785 | | E(DIHE)=2293.367 E(IMPR)=220.768 E(VDW )=1036.933 E(ELEC)=-19537.317 | | E(HARM)=0.000 E(CDIH)=4.213 E(NCS )=0.000 E(NOE )=32.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=138.366 E(kin)=28.737 temperature=2.006 | | Etotal =123.817 grad(E)=0.288 E(BOND)=33.711 E(ANGL)=28.523 | | E(DIHE)=6.517 E(IMPR)=15.926 E(VDW )=43.315 E(ELEC)=48.373 | | E(HARM)=0.000 E(CDIH)=1.113 E(NCS )=0.000 E(NOE )=4.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620538 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10636.310 E(kin)=3212.530 temperature=224.297 | | Etotal =-13848.840 grad(E)=23.438 E(BOND)=1324.975 E(ANGL)=1005.273 | | E(DIHE)=2284.402 E(IMPR)=192.916 E(VDW )=1065.003 E(ELEC)=-19772.595 | | E(HARM)=0.000 E(CDIH)=6.179 E(NCS )=0.000 E(NOE )=45.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10601.009 E(kin)=3238.365 temperature=226.100 | | Etotal =-13839.373 grad(E)=23.431 E(BOND)=1312.845 E(ANGL)=984.020 | | E(DIHE)=2286.409 E(IMPR)=210.545 E(VDW )=1054.064 E(ELEC)=-19728.853 | | E(HARM)=0.000 E(CDIH)=5.554 E(NCS )=0.000 E(NOE )=36.042 | | 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)=33.313 E(kin)=23.565 temperature=1.645 | | Etotal =23.717 grad(E)=0.140 E(BOND)=27.313 E(ANGL)=17.028 | | E(DIHE)=6.081 E(IMPR)=7.696 E(VDW )=17.389 E(ELEC)=36.887 | | E(HARM)=0.000 E(CDIH)=2.052 E(NCS )=0.000 E(NOE )=3.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10457.170 E(kin)=3258.213 temperature=227.486 | | Etotal =-13715.382 grad(E)=23.689 E(BOND)=1328.369 E(ANGL)=998.903 | | E(DIHE)=2289.888 E(IMPR)=215.656 E(VDW )=1045.499 E(ELEC)=-19633.085 | | E(HARM)=0.000 E(CDIH)=4.884 E(NCS )=0.000 E(NOE )=34.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=175.548 E(kin)=32.932 temperature=2.299 | | Etotal =152.710 grad(E)=0.343 E(BOND)=34.383 E(ANGL)=27.807 | | E(DIHE)=7.199 E(IMPR)=13.512 E(VDW )=34.098 E(ELEC)=104.985 | | E(HARM)=0.000 E(CDIH)=1.782 E(NCS )=0.000 E(NOE )=4.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621837 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10650.277 E(kin)=3247.795 temperature=226.759 | | Etotal =-13898.072 grad(E)=23.002 E(BOND)=1324.018 E(ANGL)=971.247 | | E(DIHE)=2284.909 E(IMPR)=216.120 E(VDW )=1189.983 E(ELEC)=-19915.965 | | E(HARM)=0.000 E(CDIH)=4.355 E(NCS )=0.000 E(NOE )=27.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10659.503 E(kin)=3224.479 temperature=225.131 | | Etotal =-13883.982 grad(E)=23.300 E(BOND)=1312.593 E(ANGL)=982.744 | | E(DIHE)=2283.570 E(IMPR)=208.265 E(VDW )=1146.928 E(ELEC)=-19859.149 | | E(HARM)=0.000 E(CDIH)=5.627 E(NCS )=0.000 E(NOE )=35.439 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.427 E(kin)=23.911 temperature=1.669 | | Etotal =26.806 grad(E)=0.238 E(BOND)=30.244 E(ANGL)=19.019 | | E(DIHE)=3.061 E(IMPR)=9.359 E(VDW )=46.378 E(ELEC)=53.527 | | E(HARM)=0.000 E(CDIH)=1.409 E(NCS )=0.000 E(NOE )=4.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10524.614 E(kin)=3246.968 temperature=226.701 | | Etotal =-13771.582 grad(E)=23.559 E(BOND)=1323.110 E(ANGL)=993.517 | | E(DIHE)=2287.782 E(IMPR)=213.193 E(VDW )=1079.309 E(ELEC)=-19708.439 | | E(HARM)=0.000 E(CDIH)=5.131 E(NCS )=0.000 E(NOE )=34.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=172.430 E(kin)=34.153 temperature=2.385 | | Etotal =148.672 grad(E)=0.362 E(BOND)=33.887 E(ANGL)=26.345 | | E(DIHE)=6.822 E(IMPR)=12.769 E(VDW )=61.468 E(ELEC)=140.213 | | E(HARM)=0.000 E(CDIH)=1.703 E(NCS )=0.000 E(NOE )=4.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623667 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10682.898 E(kin)=3253.328 temperature=227.145 | | Etotal =-13936.227 grad(E)=22.973 E(BOND)=1329.847 E(ANGL)=963.290 | | E(DIHE)=2288.626 E(IMPR)=214.412 E(VDW )=1123.955 E(ELEC)=-19890.925 | | E(HARM)=0.000 E(CDIH)=3.791 E(NCS )=0.000 E(NOE )=30.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10667.534 E(kin)=3227.046 temperature=225.310 | | Etotal =-13894.580 grad(E)=23.290 E(BOND)=1305.776 E(ANGL)=983.780 | | E(DIHE)=2283.718 E(IMPR)=210.949 E(VDW )=1150.342 E(ELEC)=-19865.669 | | E(HARM)=0.000 E(CDIH)=4.329 E(NCS )=0.000 E(NOE )=32.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.481 E(kin)=18.883 temperature=1.318 | | Etotal =21.652 grad(E)=0.282 E(BOND)=33.215 E(ANGL)=21.411 | | E(DIHE)=4.741 E(IMPR)=9.124 E(VDW )=25.391 E(ELEC)=34.626 | | E(HARM)=0.000 E(CDIH)=1.787 E(NCS )=0.000 E(NOE )=3.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10560.344 E(kin)=3241.988 temperature=226.353 | | Etotal =-13802.332 grad(E)=23.492 E(BOND)=1318.777 E(ANGL)=991.083 | | E(DIHE)=2286.766 E(IMPR)=212.632 E(VDW )=1097.067 E(ELEC)=-19747.747 | | E(HARM)=0.000 E(CDIH)=4.931 E(NCS )=0.000 E(NOE )=34.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=161.700 E(kin)=32.224 temperature=2.250 | | Etotal =139.754 grad(E)=0.363 E(BOND)=34.546 E(ANGL)=25.553 | | E(DIHE)=6.605 E(IMPR)=12.002 E(VDW )=62.777 E(ELEC)=140.284 | | E(HARM)=0.000 E(CDIH)=1.759 E(NCS )=0.000 E(NOE )=4.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 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: 779 atoms have been selected out of 4805 SELRPN: 779 atoms have been selected out of 4805 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: 779 atoms have been selected out of 4805 SELRPN: 779 atoms have been selected out of 4805 SELRPN: 779 atoms have been selected out of 4805 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 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: 11 atoms have been selected out of 4805 SELRPN: 11 atoms have been selected out of 4805 SELRPN: 11 atoms have been selected out of 4805 SELRPN: 11 atoms have been selected out of 4805 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: 9 atoms have been selected out of 4805 SELRPN: 9 atoms have been selected out of 4805 SELRPN: 9 atoms have been selected out of 4805 SELRPN: 9 atoms have been selected out of 4805 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: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 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 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 96 atoms have been selected out of 4805 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 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= 14415 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 velocity [A/ps] : -0.01281 0.00620 0.01649 ang. mom. [amu A/ps] : -42016.60952 87950.63606 21151.28665 kin. ener. [Kcal/mol] : 0.13623 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 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)=-11068.092 E(kin)=2834.537 temperature=197.905 | | Etotal =-13902.629 grad(E)=23.084 E(BOND)=1311.371 E(ANGL)=999.162 | | E(DIHE)=2288.626 E(IMPR)=230.615 E(VDW )=1123.955 E(ELEC)=-19890.925 | | E(HARM)=0.000 E(CDIH)=3.791 E(NCS )=0.000 E(NOE )=30.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623783 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11398.769 E(kin)=2895.867 temperature=202.188 | | Etotal =-14294.636 grad(E)=22.505 E(BOND)=1262.264 E(ANGL)=915.904 | | E(DIHE)=2278.772 E(IMPR)=209.145 E(VDW )=1161.625 E(ELEC)=-20153.070 | | E(HARM)=0.000 E(CDIH)=2.616 E(NCS )=0.000 E(NOE )=28.108 | | 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)=-11257.541 E(kin)=2906.687 temperature=202.943 | | Etotal =-14164.228 grad(E)=22.587 E(BOND)=1247.537 E(ANGL)=924.650 | | E(DIHE)=2282.499 E(IMPR)=203.747 E(VDW )=1156.969 E(ELEC)=-20014.947 | | E(HARM)=0.000 E(CDIH)=4.310 E(NCS )=0.000 E(NOE )=31.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=101.515 E(kin)=30.161 temperature=2.106 | | Etotal =93.327 grad(E)=0.298 E(BOND)=21.355 E(ANGL)=27.528 | | E(DIHE)=8.076 E(IMPR)=10.784 E(VDW )=23.476 E(ELEC)=74.978 | | E(HARM)=0.000 E(CDIH)=1.017 E(NCS )=0.000 E(NOE )=4.098 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 624175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624509 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11481.109 E(kin)=2851.365 temperature=199.080 | | Etotal =-14332.475 grad(E)=22.441 E(BOND)=1270.140 E(ANGL)=912.660 | | E(DIHE)=2267.737 E(IMPR)=175.843 E(VDW )=1185.560 E(ELEC)=-20184.399 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=33.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11437.527 E(kin)=2873.768 temperature=200.645 | | Etotal =-14311.295 grad(E)=22.203 E(BOND)=1231.620 E(ANGL)=894.652 | | E(DIHE)=2276.515 E(IMPR)=189.785 E(VDW )=1185.868 E(ELEC)=-20128.662 | | E(HARM)=0.000 E(CDIH)=5.000 E(NCS )=0.000 E(NOE )=33.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.924 E(kin)=25.076 temperature=1.751 | | Etotal =35.512 grad(E)=0.178 E(BOND)=23.143 E(ANGL)=16.479 | | E(DIHE)=5.753 E(IMPR)=7.846 E(VDW )=13.714 E(ELEC)=20.917 | | E(HARM)=0.000 E(CDIH)=1.285 E(NCS )=0.000 E(NOE )=4.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11347.534 E(kin)=2890.228 temperature=201.794 | | Etotal =-14237.761 grad(E)=22.395 E(BOND)=1239.578 E(ANGL)=909.651 | | E(DIHE)=2279.507 E(IMPR)=196.766 E(VDW )=1171.418 E(ELEC)=-20071.805 | | E(HARM)=0.000 E(CDIH)=4.655 E(NCS )=0.000 E(NOE )=32.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=116.456 E(kin)=32.251 temperature=2.252 | | Etotal =101.944 grad(E)=0.312 E(BOND)=23.646 E(ANGL)=27.196 | | E(DIHE)=7.623 E(IMPR)=11.733 E(VDW )=24.050 E(ELEC)=79.135 | | E(HARM)=0.000 E(CDIH)=1.209 E(NCS )=0.000 E(NOE )=4.632 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 624865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626075 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11528.015 E(kin)=2904.732 temperature=202.806 | | Etotal =-14432.747 grad(E)=21.934 E(BOND)=1223.997 E(ANGL)=879.502 | | E(DIHE)=2265.602 E(IMPR)=171.524 E(VDW )=1160.242 E(ELEC)=-20171.317 | | E(HARM)=0.000 E(CDIH)=1.799 E(NCS )=0.000 E(NOE )=35.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11509.780 E(kin)=2871.003 temperature=200.452 | | Etotal =-14380.783 grad(E)=22.041 E(BOND)=1226.266 E(ANGL)=906.765 | | E(DIHE)=2269.122 E(IMPR)=184.782 E(VDW )=1199.727 E(ELEC)=-20203.304 | | E(HARM)=0.000 E(CDIH)=4.577 E(NCS )=0.000 E(NOE )=31.281 | | 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)=13.758 E(kin)=21.233 temperature=1.483 | | Etotal =23.555 grad(E)=0.160 E(BOND)=22.207 E(ANGL)=13.513 | | E(DIHE)=2.887 E(IMPR)=7.068 E(VDW )=24.301 E(ELEC)=28.895 | | E(HARM)=0.000 E(CDIH)=2.011 E(NCS )=0.000 E(NOE )=2.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11401.616 E(kin)=2883.819 temperature=201.346 | | Etotal =-14285.435 grad(E)=22.277 E(BOND)=1235.141 E(ANGL)=908.689 | | E(DIHE)=2276.045 E(IMPR)=192.771 E(VDW )=1180.855 E(ELEC)=-20115.638 | | E(HARM)=0.000 E(CDIH)=4.629 E(NCS )=0.000 E(NOE )=32.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=122.287 E(kin)=30.428 temperature=2.124 | | Etotal =107.977 grad(E)=0.318 E(BOND)=24.011 E(ANGL)=23.575 | | E(DIHE)=8.092 E(IMPR)=11.846 E(VDW )=27.578 E(ELEC)=91.082 | | E(HARM)=0.000 E(CDIH)=1.524 E(NCS )=0.000 E(NOE )=4.007 | | 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 626401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627797 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11515.618 E(kin)=2865.140 temperature=200.042 | | Etotal =-14380.757 grad(E)=22.178 E(BOND)=1234.067 E(ANGL)=899.903 | | E(DIHE)=2278.524 E(IMPR)=191.197 E(VDW )=1150.598 E(ELEC)=-20172.689 | | E(HARM)=0.000 E(CDIH)=2.472 E(NCS )=0.000 E(NOE )=35.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11516.961 E(kin)=2862.397 temperature=199.851 | | Etotal =-14379.358 grad(E)=22.016 E(BOND)=1226.068 E(ANGL)=892.665 | | E(DIHE)=2279.599 E(IMPR)=189.529 E(VDW )=1169.021 E(ELEC)=-20173.246 | | E(HARM)=0.000 E(CDIH)=3.582 E(NCS )=0.000 E(NOE )=33.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.503 E(kin)=23.472 temperature=1.639 | | Etotal =27.197 grad(E)=0.220 E(BOND)=19.999 E(ANGL)=15.745 | | E(DIHE)=5.101 E(IMPR)=7.933 E(VDW )=14.997 E(ELEC)=22.048 | | E(HARM)=0.000 E(CDIH)=1.267 E(NCS )=0.000 E(NOE )=2.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11430.452 E(kin)=2878.464 temperature=200.972 | | Etotal =-14308.916 grad(E)=22.212 E(BOND)=1232.873 E(ANGL)=904.683 | | E(DIHE)=2276.934 E(IMPR)=191.961 E(VDW )=1177.896 E(ELEC)=-20130.040 | | E(HARM)=0.000 E(CDIH)=4.367 E(NCS )=0.000 E(NOE )=32.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=117.417 E(kin)=30.301 temperature=2.116 | | Etotal =102.875 grad(E)=0.317 E(BOND)=23.406 E(ANGL)=22.956 | | E(DIHE)=7.615 E(IMPR)=11.089 E(VDW )=25.551 E(ELEC)=83.461 | | E(HARM)=0.000 E(CDIH)=1.533 E(NCS )=0.000 E(NOE )=3.794 | | E(COUP)=0.000 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] : 3.46562 -17.97348 16.61345 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: 779 atoms have been selected out of 4805 SELRPN: 779 atoms have been selected out of 4805 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: 779 atoms have been selected out of 4805 SELRPN: 779 atoms have been selected out of 4805 SELRPN: 779 atoms have been selected out of 4805 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 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: 11 atoms have been selected out of 4805 SELRPN: 11 atoms have been selected out of 4805 SELRPN: 11 atoms have been selected out of 4805 SELRPN: 11 atoms have been selected out of 4805 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: 9 atoms have been selected out of 4805 SELRPN: 9 atoms have been selected out of 4805 SELRPN: 9 atoms have been selected out of 4805 SELRPN: 9 atoms have been selected out of 4805 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: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 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 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 96 atoms have been selected out of 4805 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 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= 14415 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 velocity [A/ps] : 0.01568 -0.00459 0.01384 ang. mom. [amu A/ps] : 71737.91348 -32384.03165 40621.39550 kin. ener. [Kcal/mol] : 0.13155 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 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)=-11892.790 E(kin)=2463.333 temperature=171.988 | | Etotal =-14356.123 grad(E)=22.241 E(BOND)=1216.187 E(ANGL)=932.913 | | E(DIHE)=2278.524 E(IMPR)=200.702 E(VDW )=1150.598 E(ELEC)=-20172.689 | | E(HARM)=0.000 E(CDIH)=2.472 E(NCS )=0.000 E(NOE )=35.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628339 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12256.826 E(kin)=2512.223 temperature=175.402 | | Etotal =-14769.049 grad(E)=20.935 E(BOND)=1158.146 E(ANGL)=835.229 | | E(DIHE)=2275.469 E(IMPR)=158.482 E(VDW )=1224.683 E(ELEC)=-20458.922 | | E(HARM)=0.000 E(CDIH)=5.085 E(NCS )=0.000 E(NOE )=32.780 | | 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)=-12089.665 E(kin)=2551.697 temperature=178.158 | | Etotal =-14641.361 grad(E)=21.208 E(BOND)=1167.538 E(ANGL)=850.383 | | E(DIHE)=2282.083 E(IMPR)=182.058 E(VDW )=1150.174 E(ELEC)=-20312.203 | | E(HARM)=0.000 E(CDIH)=3.594 E(NCS )=0.000 E(NOE )=35.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.394 E(kin)=21.388 temperature=1.493 | | Etotal =103.765 grad(E)=0.314 E(BOND)=24.586 E(ANGL)=28.664 | | E(DIHE)=6.355 E(IMPR)=11.053 E(VDW )=33.695 E(ELEC)=98.532 | | E(HARM)=0.000 E(CDIH)=1.497 E(NCS )=0.000 E(NOE )=2.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629457 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12355.858 E(kin)=2536.572 temperature=177.102 | | Etotal =-14892.429 grad(E)=20.461 E(BOND)=1169.198 E(ANGL)=798.301 | | E(DIHE)=2270.848 E(IMPR)=172.765 E(VDW )=1265.291 E(ELEC)=-20602.206 | | E(HARM)=0.000 E(CDIH)=3.226 E(NCS )=0.000 E(NOE )=30.148 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12281.970 E(kin)=2518.560 temperature=175.844 | | Etotal =-14800.530 grad(E)=20.816 E(BOND)=1154.211 E(ANGL)=826.643 | | E(DIHE)=2268.488 E(IMPR)=172.868 E(VDW )=1251.088 E(ELEC)=-20512.501 | | E(HARM)=0.000 E(CDIH)=4.881 E(NCS )=0.000 E(NOE )=33.793 | | 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)=28.592 E(kin)=14.809 temperature=1.034 | | Etotal =40.391 grad(E)=0.135 E(BOND)=19.827 E(ANGL)=14.373 | | E(DIHE)=6.723 E(IMPR)=7.206 E(VDW )=16.798 E(ELEC)=53.809 | | E(HARM)=0.000 E(CDIH)=1.017 E(NCS )=0.000 E(NOE )=3.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12185.817 E(kin)=2535.128 temperature=177.001 | | Etotal =-14720.946 grad(E)=21.012 E(BOND)=1160.874 E(ANGL)=838.513 | | E(DIHE)=2275.285 E(IMPR)=177.463 E(VDW )=1200.631 E(ELEC)=-20412.352 | | E(HARM)=0.000 E(CDIH)=4.238 E(NCS )=0.000 E(NOE )=34.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=125.489 E(kin)=24.757 temperature=1.728 | | Etotal =111.951 grad(E)=0.311 E(BOND)=23.307 E(ANGL)=25.593 | | E(DIHE)=9.434 E(IMPR)=10.400 E(VDW )=57.050 E(ELEC)=127.796 | | E(HARM)=0.000 E(CDIH)=1.432 E(NCS )=0.000 E(NOE )=3.286 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 630187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632158 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12370.836 E(kin)=2509.560 temperature=175.216 | | Etotal =-14880.396 grad(E)=20.519 E(BOND)=1169.762 E(ANGL)=808.432 | | E(DIHE)=2275.386 E(IMPR)=169.972 E(VDW )=1277.311 E(ELEC)=-20620.309 | | E(HARM)=0.000 E(CDIH)=4.790 E(NCS )=0.000 E(NOE )=34.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12358.683 E(kin)=2507.816 temperature=175.094 | | Etotal =-14866.500 grad(E)=20.628 E(BOND)=1140.003 E(ANGL)=797.165 | | E(DIHE)=2272.846 E(IMPR)=171.590 E(VDW )=1252.030 E(ELEC)=-20539.574 | | E(HARM)=0.000 E(CDIH)=4.746 E(NCS )=0.000 E(NOE )=34.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.023 E(kin)=18.292 temperature=1.277 | | Etotal =19.717 grad(E)=0.111 E(BOND)=15.392 E(ANGL)=11.330 | | E(DIHE)=4.349 E(IMPR)=5.110 E(VDW )=27.764 E(ELEC)=37.351 | | E(HARM)=0.000 E(CDIH)=1.559 E(NCS )=0.000 E(NOE )=3.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12243.439 E(kin)=2526.024 temperature=176.365 | | Etotal =-14769.464 grad(E)=20.884 E(BOND)=1153.917 E(ANGL)=824.730 | | E(DIHE)=2274.472 E(IMPR)=175.506 E(VDW )=1217.764 E(ELEC)=-20454.759 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=34.499 | | 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 150 steps ----------------------- | E(kin)+E(total)=131.070 E(kin)=26.190 temperature=1.829 | | Etotal =114.860 grad(E)=0.319 E(BOND)=23.193 E(ANGL)=29.315 | | E(DIHE)=8.183 E(IMPR)=9.406 E(VDW )=54.898 E(ELEC)=122.269 | | E(HARM)=0.000 E(CDIH)=1.495 E(NCS )=0.000 E(NOE )=3.366 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 633352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634612 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12390.086 E(kin)=2531.862 temperature=176.773 | | Etotal =-14921.948 grad(E)=20.321 E(BOND)=1154.820 E(ANGL)=804.502 | | E(DIHE)=2283.845 E(IMPR)=191.271 E(VDW )=1324.219 E(ELEC)=-20710.818 | | E(HARM)=0.000 E(CDIH)=2.871 E(NCS )=0.000 E(NOE )=27.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12392.820 E(kin)=2509.168 temperature=175.188 | | Etotal =-14901.988 grad(E)=20.537 E(BOND)=1140.721 E(ANGL)=804.197 | | E(DIHE)=2279.875 E(IMPR)=176.076 E(VDW )=1280.832 E(ELEC)=-20618.534 | | E(HARM)=0.000 E(CDIH)=4.127 E(NCS )=0.000 E(NOE )=30.720 | | 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 50 steps ----------------------- | E(kin)+E(total)=11.432 E(kin)=15.546 temperature=1.085 | | Etotal =16.572 grad(E)=0.148 E(BOND)=21.548 E(ANGL)=17.492 | | E(DIHE)=4.458 E(IMPR)=9.001 E(VDW )=18.313 E(ELEC)=45.191 | | E(HARM)=0.000 E(CDIH)=1.082 E(NCS )=0.000 E(NOE )=5.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12280.784 E(kin)=2521.810 temperature=176.071 | | Etotal =-14802.595 grad(E)=20.797 E(BOND)=1150.618 E(ANGL)=819.597 | | E(DIHE)=2275.823 E(IMPR)=175.648 E(VDW )=1233.531 E(ELEC)=-20495.703 | | E(HARM)=0.000 E(CDIH)=4.337 E(NCS )=0.000 E(NOE )=33.555 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=130.771 E(kin)=25.062 temperature=1.750 | | Etotal =115.136 grad(E)=0.323 E(BOND)=23.498 E(ANGL)=28.286 | | E(DIHE)=7.788 E(IMPR)=9.310 E(VDW )=55.588 E(ELEC)=129.429 | | E(HARM)=0.000 E(CDIH)=1.408 E(NCS )=0.000 E(NOE )=4.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 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: 779 atoms have been selected out of 4805 SELRPN: 779 atoms have been selected out of 4805 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: 779 atoms have been selected out of 4805 SELRPN: 779 atoms have been selected out of 4805 SELRPN: 779 atoms have been selected out of 4805 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 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: 11 atoms have been selected out of 4805 SELRPN: 11 atoms have been selected out of 4805 SELRPN: 11 atoms have been selected out of 4805 SELRPN: 11 atoms have been selected out of 4805 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: 9 atoms have been selected out of 4805 SELRPN: 9 atoms have been selected out of 4805 SELRPN: 9 atoms have been selected out of 4805 SELRPN: 9 atoms have been selected out of 4805 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: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 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 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 96 atoms have been selected out of 4805 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 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= 14415 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 velocity [A/ps] : -0.00239 0.00882 0.00698 ang. mom. [amu A/ps] : -57582.75310 -75155.51140 23522.58314 kin. ener. [Kcal/mol] : 0.03798 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 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)=-12747.931 E(kin)=2142.769 temperature=149.607 | | Etotal =-14890.700 grad(E)=20.467 E(BOND)=1145.693 E(ANGL)=835.848 | | E(DIHE)=2283.845 E(IMPR)=200.300 E(VDW )=1324.219 E(ELEC)=-20710.818 | | E(HARM)=0.000 E(CDIH)=2.871 E(NCS )=0.000 E(NOE )=27.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636004 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13088.079 E(kin)=2171.444 temperature=151.609 | | Etotal =-15259.524 grad(E)=19.220 E(BOND)=1072.612 E(ANGL)=720.652 | | E(DIHE)=2269.678 E(IMPR)=163.682 E(VDW )=1361.443 E(ELEC)=-20888.814 | | E(HARM)=0.000 E(CDIH)=4.427 E(NCS )=0.000 E(NOE )=36.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12952.719 E(kin)=2190.239 temperature=152.921 | | Etotal =-15142.957 grad(E)=19.530 E(BOND)=1087.893 E(ANGL)=746.132 | | E(DIHE)=2283.501 E(IMPR)=168.458 E(VDW )=1322.683 E(ELEC)=-20786.955 | | E(HARM)=0.000 E(CDIH)=3.220 E(NCS )=0.000 E(NOE )=32.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.099 E(kin)=25.235 temperature=1.762 | | Etotal =93.131 grad(E)=0.336 E(BOND)=21.949 E(ANGL)=28.055 | | E(DIHE)=8.331 E(IMPR)=9.804 E(VDW )=16.037 E(ELEC)=52.135 | | E(HARM)=0.000 E(CDIH)=0.993 E(NCS )=0.000 E(NOE )=5.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13177.565 E(kin)=2162.683 temperature=150.997 | | Etotal =-15340.249 grad(E)=18.801 E(BOND)=1101.633 E(ANGL)=689.453 | | E(DIHE)=2263.386 E(IMPR)=150.692 E(VDW )=1371.666 E(ELEC)=-20953.555 | | E(HARM)=0.000 E(CDIH)=3.449 E(NCS )=0.000 E(NOE )=33.028 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13148.502 E(kin)=2158.849 temperature=150.729 | | Etotal =-15307.351 grad(E)=19.121 E(BOND)=1073.000 E(ANGL)=707.643 | | E(DIHE)=2264.580 E(IMPR)=156.696 E(VDW )=1371.998 E(ELEC)=-20917.247 | | E(HARM)=0.000 E(CDIH)=3.545 E(NCS )=0.000 E(NOE )=32.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.649 E(kin)=15.610 temperature=1.090 | | Etotal =21.351 grad(E)=0.173 E(BOND)=17.289 E(ANGL)=11.544 | | E(DIHE)=4.979 E(IMPR)=5.663 E(VDW )=15.786 E(ELEC)=18.754 | | E(HARM)=0.000 E(CDIH)=0.989 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13050.610 E(kin)=2174.544 temperature=151.825 | | Etotal =-15225.154 grad(E)=19.325 E(BOND)=1080.446 E(ANGL)=726.888 | | E(DIHE)=2274.041 E(IMPR)=162.577 E(VDW )=1347.340 E(ELEC)=-20852.101 | | E(HARM)=0.000 E(CDIH)=3.383 E(NCS )=0.000 E(NOE )=32.272 | | 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 100 steps ----------------------- | E(kin)+E(total)=124.462 E(kin)=26.202 temperature=1.829 | | Etotal =106.400 grad(E)=0.337 E(BOND)=21.114 E(ANGL)=28.819 | | E(DIHE)=11.688 E(IMPR)=9.934 E(VDW )=29.346 E(ELEC)=76.019 | | E(HARM)=0.000 E(CDIH)=1.004 E(NCS )=0.000 E(NOE )=4.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639247 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13231.673 E(kin)=2151.660 temperature=150.227 | | Etotal =-15383.333 grad(E)=19.009 E(BOND)=1044.423 E(ANGL)=709.621 | | E(DIHE)=2281.402 E(IMPR)=140.138 E(VDW )=1347.959 E(ELEC)=-20944.471 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=32.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13211.050 E(kin)=2155.185 temperature=150.474 | | Etotal =-15366.235 grad(E)=18.982 E(BOND)=1065.594 E(ANGL)=704.489 | | E(DIHE)=2270.223 E(IMPR)=157.427 E(VDW )=1361.846 E(ELEC)=-20966.065 | | E(HARM)=0.000 E(CDIH)=4.825 E(NCS )=0.000 E(NOE )=35.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.618 E(kin)=12.585 temperature=0.879 | | Etotal =19.105 grad(E)=0.168 E(BOND)=14.837 E(ANGL)=12.562 | | E(DIHE)=10.000 E(IMPR)=9.649 E(VDW )=22.195 E(ELEC)=20.938 | | E(HARM)=0.000 E(CDIH)=1.818 E(NCS )=0.000 E(NOE )=2.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13104.090 E(kin)=2168.091 temperature=151.375 | | Etotal =-15272.181 grad(E)=19.211 E(BOND)=1075.495 E(ANGL)=719.421 | | E(DIHE)=2272.768 E(IMPR)=160.861 E(VDW )=1352.176 E(ELEC)=-20890.089 | | E(HARM)=0.000 E(CDIH)=3.863 E(NCS )=0.000 E(NOE )=33.323 | | 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 150 steps ----------------------- | E(kin)+E(total)=127.086 E(kin)=24.367 temperature=1.701 | | Etotal =109.964 grad(E)=0.334 E(BOND)=20.484 E(ANGL)=26.791 | | E(DIHE)=11.298 E(IMPR)=10.135 E(VDW )=28.019 E(ELEC)=82.975 | | E(HARM)=0.000 E(CDIH)=1.495 E(NCS )=0.000 E(NOE )=4.044 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 639922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640623 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13229.204 E(kin)=2143.230 temperature=149.639 | | Etotal =-15372.435 grad(E)=19.138 E(BOND)=1055.752 E(ANGL)=737.996 | | E(DIHE)=2272.970 E(IMPR)=149.094 E(VDW )=1370.543 E(ELEC)=-20997.160 | | E(HARM)=0.000 E(CDIH)=1.944 E(NCS )=0.000 E(NOE )=36.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13233.300 E(kin)=2148.168 temperature=149.984 | | Etotal =-15381.469 grad(E)=18.939 E(BOND)=1062.285 E(ANGL)=715.479 | | E(DIHE)=2281.857 E(IMPR)=149.427 E(VDW )=1345.539 E(ELEC)=-20970.643 | | E(HARM)=0.000 E(CDIH)=3.579 E(NCS )=0.000 E(NOE )=31.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.563 E(kin)=14.729 temperature=1.028 | | Etotal =15.041 grad(E)=0.182 E(BOND)=21.667 E(ANGL)=19.747 | | E(DIHE)=6.445 E(IMPR)=4.750 E(VDW )=13.494 E(ELEC)=26.294 | | E(HARM)=0.000 E(CDIH)=1.364 E(NCS )=0.000 E(NOE )=1.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13136.393 E(kin)=2163.110 temperature=151.027 | | Etotal =-15299.503 grad(E)=19.143 E(BOND)=1072.193 E(ANGL)=718.436 | | E(DIHE)=2275.040 E(IMPR)=158.002 E(VDW )=1350.517 E(ELEC)=-20910.227 | | E(HARM)=0.000 E(CDIH)=3.792 E(NCS )=0.000 E(NOE )=32.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=123.486 E(kin)=23.958 temperature=1.673 | | Etotal =106.607 grad(E)=0.325 E(BOND)=21.559 E(ANGL)=25.273 | | E(DIHE)=11.027 E(IMPR)=10.353 E(VDW )=25.349 E(ELEC)=80.952 | | E(HARM)=0.000 E(CDIH)=1.469 E(NCS )=0.000 E(NOE )=3.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 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: 779 atoms have been selected out of 4805 SELRPN: 779 atoms have been selected out of 4805 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: 779 atoms have been selected out of 4805 SELRPN: 779 atoms have been selected out of 4805 SELRPN: 779 atoms have been selected out of 4805 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 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: 11 atoms have been selected out of 4805 SELRPN: 11 atoms have been selected out of 4805 SELRPN: 11 atoms have been selected out of 4805 SELRPN: 11 atoms have been selected out of 4805 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: 9 atoms have been selected out of 4805 SELRPN: 9 atoms have been selected out of 4805 SELRPN: 9 atoms have been selected out of 4805 SELRPN: 9 atoms have been selected out of 4805 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: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 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 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 96 atoms have been selected out of 4805 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 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= 14415 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 velocity [A/ps] : 0.02224 -0.01254 0.02057 ang. mom. [amu A/ps] : 27238.07255 -53111.10403 27445.30898 kin. ener. [Kcal/mol] : 0.30855 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 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)=-13514.012 E(kin)=1823.819 temperature=127.338 | | Etotal =-15337.831 grad(E)=19.328 E(BOND)=1055.752 E(ANGL)=766.938 | | E(DIHE)=2272.970 E(IMPR)=154.756 E(VDW )=1370.543 E(ELEC)=-20997.160 | | E(HARM)=0.000 E(CDIH)=1.944 E(NCS )=0.000 E(NOE )=36.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641616 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13911.699 E(kin)=1821.078 temperature=127.146 | | Etotal =-15732.777 grad(E)=17.864 E(BOND)=989.287 E(ANGL)=663.187 | | E(DIHE)=2270.476 E(IMPR)=136.962 E(VDW )=1406.649 E(ELEC)=-21237.582 | | E(HARM)=0.000 E(CDIH)=4.545 E(NCS )=0.000 E(NOE )=33.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13783.588 E(kin)=1838.815 temperature=128.385 | | Etotal =-15622.403 grad(E)=18.125 E(BOND)=1010.773 E(ANGL)=671.516 | | E(DIHE)=2270.851 E(IMPR)=142.907 E(VDW )=1377.520 E(ELEC)=-21132.163 | | E(HARM)=0.000 E(CDIH)=3.363 E(NCS )=0.000 E(NOE )=32.830 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.521 E(kin)=35.995 temperature=2.513 | | Etotal =97.673 grad(E)=0.345 E(BOND)=28.471 E(ANGL)=26.119 | | E(DIHE)=3.113 E(IMPR)=5.087 E(VDW )=23.992 E(ELEC)=72.453 | | E(HARM)=0.000 E(CDIH)=1.094 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 | ------------------------------------------------------------------------------- NBONDS: found 641678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641982 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14034.628 E(kin)=1773.508 temperature=123.825 | | Etotal =-15808.135 grad(E)=17.671 E(BOND)=1020.965 E(ANGL)=636.992 | | E(DIHE)=2269.443 E(IMPR)=144.190 E(VDW )=1442.171 E(ELEC)=-21356.953 | | E(HARM)=0.000 E(CDIH)=3.055 E(NCS )=0.000 E(NOE )=32.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13984.584 E(kin)=1804.225 temperature=125.970 | | Etotal =-15788.809 grad(E)=17.643 E(BOND)=991.537 E(ANGL)=641.942 | | E(DIHE)=2269.626 E(IMPR)=140.583 E(VDW )=1425.639 E(ELEC)=-21296.090 | | E(HARM)=0.000 E(CDIH)=4.572 E(NCS )=0.000 E(NOE )=33.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.099 E(kin)=16.851 temperature=1.177 | | Etotal =36.705 grad(E)=0.219 E(BOND)=20.668 E(ANGL)=13.690 | | E(DIHE)=5.839 E(IMPR)=5.307 E(VDW )=10.432 E(ELEC)=34.363 | | E(HARM)=0.000 E(CDIH)=1.407 E(NCS )=0.000 E(NOE )=2.335 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13884.086 E(kin)=1821.520 temperature=127.177 | | Etotal =-15705.606 grad(E)=17.884 E(BOND)=1001.155 E(ANGL)=656.729 | | E(DIHE)=2270.239 E(IMPR)=141.745 E(VDW )=1401.579 E(ELEC)=-21214.127 | | E(HARM)=0.000 E(CDIH)=3.967 E(NCS )=0.000 E(NOE )=33.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=135.708 E(kin)=32.999 temperature=2.304 | | Etotal =111.204 grad(E)=0.376 E(BOND)=26.672 E(ANGL)=25.563 | | E(DIHE)=4.719 E(IMPR)=5.327 E(VDW )=30.350 E(ELEC)=99.665 | | E(HARM)=0.000 E(CDIH)=1.398 E(NCS )=0.000 E(NOE )=2.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643194 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14038.575 E(kin)=1795.088 temperature=125.332 | | Etotal =-15833.662 grad(E)=17.415 E(BOND)=977.259 E(ANGL)=623.159 | | E(DIHE)=2281.321 E(IMPR)=142.814 E(VDW )=1536.377 E(ELEC)=-21428.397 | | E(HARM)=0.000 E(CDIH)=3.019 E(NCS )=0.000 E(NOE )=30.786 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14035.699 E(kin)=1791.060 temperature=125.051 | | Etotal =-15826.759 grad(E)=17.523 E(BOND)=988.527 E(ANGL)=625.930 | | E(DIHE)=2275.848 E(IMPR)=144.062 E(VDW )=1498.686 E(ELEC)=-21395.840 | | E(HARM)=0.000 E(CDIH)=3.757 E(NCS )=0.000 E(NOE )=32.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.056 E(kin)=13.701 temperature=0.957 | | Etotal =16.074 grad(E)=0.140 E(BOND)=18.600 E(ANGL)=12.467 | | E(DIHE)=5.137 E(IMPR)=4.390 E(VDW )=33.710 E(ELEC)=41.266 | | E(HARM)=0.000 E(CDIH)=0.855 E(NCS )=0.000 E(NOE )=2.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13934.624 E(kin)=1811.367 temperature=126.468 | | Etotal =-15745.990 grad(E)=17.764 E(BOND)=996.945 E(ANGL)=646.463 | | E(DIHE)=2272.109 E(IMPR)=142.518 E(VDW )=1433.948 E(ELEC)=-21274.698 | | E(HARM)=0.000 E(CDIH)=3.897 E(NCS )=0.000 E(NOE )=32.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.984 E(kin)=31.539 temperature=2.202 | | Etotal =107.667 grad(E)=0.360 E(BOND)=25.000 E(ANGL)=26.424 | | E(DIHE)=5.535 E(IMPR)=5.151 E(VDW )=55.573 E(ELEC)=120.530 | | E(HARM)=0.000 E(CDIH)=1.247 E(NCS )=0.000 E(NOE )=2.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644372 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14053.582 E(kin)=1801.672 temperature=125.792 | | Etotal =-15855.254 grad(E)=17.354 E(BOND)=990.963 E(ANGL)=635.655 | | E(DIHE)=2260.255 E(IMPR)=143.403 E(VDW )=1482.570 E(ELEC)=-21404.423 | | E(HARM)=0.000 E(CDIH)=3.885 E(NCS )=0.000 E(NOE )=32.439 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14034.422 E(kin)=1792.386 temperature=125.143 | | Etotal =-15826.807 grad(E)=17.513 E(BOND)=984.632 E(ANGL)=633.058 | | E(DIHE)=2281.179 E(IMPR)=142.933 E(VDW )=1476.796 E(ELEC)=-21376.620 | | E(HARM)=0.000 E(CDIH)=3.157 E(NCS )=0.000 E(NOE )=28.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.504 E(kin)=12.031 temperature=0.840 | | Etotal =14.407 grad(E)=0.109 E(BOND)=16.569 E(ANGL)=12.130 | | E(DIHE)=10.609 E(IMPR)=5.482 E(VDW )=21.656 E(ELEC)=31.523 | | E(HARM)=0.000 E(CDIH)=1.124 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 200 steps ----------------------------- | E(kin)+E(total)=-13959.573 E(kin)=1806.621 temperature=126.137 | | Etotal =-15766.195 grad(E)=17.701 E(BOND)=993.867 E(ANGL)=643.112 | | E(DIHE)=2274.376 E(IMPR)=142.621 E(VDW )=1444.660 E(ELEC)=-21300.179 | | E(HARM)=0.000 E(CDIH)=3.712 E(NCS )=0.000 E(NOE )=31.636 | | 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 200 steps ----------------------- | E(kin)+E(total)=122.241 E(kin)=29.151 temperature=2.035 | | Etotal =99.853 grad(E)=0.335 E(BOND)=23.787 E(ANGL)=24.375 | | E(DIHE)=8.157 E(IMPR)=5.239 E(VDW )=52.704 E(ELEC)=114.419 | | E(HARM)=0.000 E(CDIH)=1.259 E(NCS )=0.000 E(NOE )=3.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 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: 779 atoms have been selected out of 4805 SELRPN: 779 atoms have been selected out of 4805 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: 779 atoms have been selected out of 4805 SELRPN: 779 atoms have been selected out of 4805 SELRPN: 779 atoms have been selected out of 4805 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 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: 11 atoms have been selected out of 4805 SELRPN: 11 atoms have been selected out of 4805 SELRPN: 11 atoms have been selected out of 4805 SELRPN: 11 atoms have been selected out of 4805 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: 9 atoms have been selected out of 4805 SELRPN: 9 atoms have been selected out of 4805 SELRPN: 9 atoms have been selected out of 4805 SELRPN: 9 atoms have been selected out of 4805 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: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 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 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 96 atoms have been selected out of 4805 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 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= 14415 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 velocity [A/ps] : -0.00625 -0.00452 -0.01123 ang. mom. [amu A/ps] : -42359.57576 61722.47753 -41616.31645 kin. ener. [Kcal/mol] : 0.05326 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 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)=-14394.186 E(kin)=1436.953 temperature=100.327 | | Etotal =-15831.139 grad(E)=17.472 E(BOND)=990.963 E(ANGL)=659.770 | | E(DIHE)=2260.255 E(IMPR)=143.403 E(VDW )=1482.570 E(ELEC)=-21404.423 | | E(HARM)=0.000 E(CDIH)=3.885 E(NCS )=0.000 E(NOE )=32.439 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 644590 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14759.279 E(kin)=1456.070 temperature=101.662 | | Etotal =-16215.349 grad(E)=15.890 E(BOND)=926.668 E(ANGL)=550.598 | | E(DIHE)=2274.303 E(IMPR)=119.948 E(VDW )=1507.395 E(ELEC)=-21627.075 | | E(HARM)=0.000 E(CDIH)=3.031 E(NCS )=0.000 E(NOE )=29.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14612.516 E(kin)=1477.160 temperature=103.134 | | Etotal =-16089.676 grad(E)=16.259 E(BOND)=930.162 E(ANGL)=579.348 | | E(DIHE)=2271.268 E(IMPR)=130.526 E(VDW )=1457.674 E(ELEC)=-21491.353 | | E(HARM)=0.000 E(CDIH)=3.477 E(NCS )=0.000 E(NOE )=29.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.380 E(kin)=20.779 temperature=1.451 | | Etotal =95.167 grad(E)=0.371 E(BOND)=24.066 E(ANGL)=25.321 | | E(DIHE)=2.619 E(IMPR)=6.455 E(VDW )=23.852 E(ELEC)=77.906 | | E(HARM)=0.000 E(CDIH)=0.743 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 | ------------------------------------------------------------------------------- NBONDS: found 644375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644198 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14825.150 E(kin)=1434.142 temperature=100.131 | | Etotal =-16259.292 grad(E)=15.491 E(BOND)=936.589 E(ANGL)=547.983 | | E(DIHE)=2260.519 E(IMPR)=128.668 E(VDW )=1535.504 E(ELEC)=-21702.199 | | E(HARM)=0.000 E(CDIH)=2.606 E(NCS )=0.000 E(NOE )=31.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14807.786 E(kin)=1439.261 temperature=100.488 | | Etotal =-16247.047 grad(E)=15.731 E(BOND)=914.296 E(ANGL)=546.828 | | E(DIHE)=2267.624 E(IMPR)=125.085 E(VDW )=1524.068 E(ELEC)=-21660.902 | | E(HARM)=0.000 E(CDIH)=3.537 E(NCS )=0.000 E(NOE )=32.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.527 E(kin)=17.238 temperature=1.204 | | Etotal =19.525 grad(E)=0.332 E(BOND)=26.599 E(ANGL)=12.551 | | E(DIHE)=3.243 E(IMPR)=4.085 E(VDW )=9.572 E(ELEC)=34.068 | | E(HARM)=0.000 E(CDIH)=0.855 E(NCS )=0.000 E(NOE )=2.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14710.151 E(kin)=1458.210 temperature=101.811 | | Etotal =-16168.361 grad(E)=15.995 E(BOND)=922.229 E(ANGL)=563.088 | | E(DIHE)=2269.446 E(IMPR)=127.805 E(VDW )=1490.871 E(ELEC)=-21576.127 | | E(HARM)=0.000 E(CDIH)=3.507 E(NCS )=0.000 E(NOE )=30.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=125.105 E(kin)=26.899 temperature=1.878 | | Etotal =104.453 grad(E)=0.440 E(BOND)=26.576 E(ANGL)=25.763 | | E(DIHE)=3.465 E(IMPR)=6.048 E(VDW )=37.846 E(ELEC)=103.931 | | E(HARM)=0.000 E(CDIH)=0.801 E(NCS )=0.000 E(NOE )=2.974 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 644501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644824 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14826.847 E(kin)=1433.674 temperature=100.098 | | Etotal =-16260.521 grad(E)=15.568 E(BOND)=926.605 E(ANGL)=544.946 | | E(DIHE)=2267.913 E(IMPR)=118.487 E(VDW )=1539.509 E(ELEC)=-21688.246 | | E(HARM)=0.000 E(CDIH)=2.671 E(NCS )=0.000 E(NOE )=27.594 | | 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)=-14831.617 E(kin)=1432.779 temperature=100.036 | | Etotal =-16264.396 grad(E)=15.675 E(BOND)=912.414 E(ANGL)=555.213 | | E(DIHE)=2262.627 E(IMPR)=124.264 E(VDW )=1530.473 E(ELEC)=-21686.053 | | E(HARM)=0.000 E(CDIH)=4.192 E(NCS )=0.000 E(NOE )=32.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.059 E(kin)=11.511 temperature=0.804 | | Etotal =11.733 grad(E)=0.189 E(BOND)=30.749 E(ANGL)=12.008 | | E(DIHE)=3.328 E(IMPR)=4.655 E(VDW )=9.171 E(ELEC)=26.210 | | E(HARM)=0.000 E(CDIH)=1.177 E(NCS )=0.000 E(NOE )=1.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14750.640 E(kin)=1449.733 temperature=101.219 | | Etotal =-16200.373 grad(E)=15.888 E(BOND)=918.957 E(ANGL)=560.463 | | E(DIHE)=2267.173 E(IMPR)=126.625 E(VDW )=1504.072 E(ELEC)=-21612.769 | | E(HARM)=0.000 E(CDIH)=3.736 E(NCS )=0.000 E(NOE )=31.372 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=117.125 E(kin)=25.889 temperature=1.808 | | Etotal =96.794 grad(E)=0.405 E(BOND)=28.415 E(ANGL)=22.457 | | E(DIHE)=4.693 E(IMPR)=5.865 E(VDW )=36.489 E(ELEC)=100.575 | | E(HARM)=0.000 E(CDIH)=0.997 E(NCS )=0.000 E(NOE )=2.744 | | 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 645129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645350 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14820.046 E(kin)=1441.006 temperature=100.610 | | Etotal =-16261.052 grad(E)=15.768 E(BOND)=892.735 E(ANGL)=577.293 | | E(DIHE)=2275.969 E(IMPR)=118.248 E(VDW )=1499.851 E(ELEC)=-21660.451 | | E(HARM)=0.000 E(CDIH)=4.871 E(NCS )=0.000 E(NOE )=30.432 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14815.294 E(kin)=1431.778 temperature=99.966 | | Etotal =-16247.072 grad(E)=15.734 E(BOND)=913.289 E(ANGL)=558.702 | | E(DIHE)=2270.795 E(IMPR)=123.123 E(VDW )=1508.356 E(ELEC)=-21653.099 | | E(HARM)=0.000 E(CDIH)=3.599 E(NCS )=0.000 E(NOE )=28.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.808 E(kin)=8.403 temperature=0.587 | | Etotal =8.189 grad(E)=0.109 E(BOND)=26.660 E(ANGL)=11.939 | | E(DIHE)=3.740 E(IMPR)=4.886 E(VDW )=14.392 E(ELEC)=29.316 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=2.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14766.803 E(kin)=1445.244 temperature=100.906 | | Etotal =-16212.048 grad(E)=15.850 E(BOND)=917.540 E(ANGL)=560.023 | | E(DIHE)=2268.078 E(IMPR)=125.749 E(VDW )=1505.143 E(ELEC)=-21622.852 | | E(HARM)=0.000 E(CDIH)=3.701 E(NCS )=0.000 E(NOE )=30.569 | | 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)=105.243 E(kin)=24.100 temperature=1.683 | | Etotal =86.328 grad(E)=0.361 E(BOND)=28.094 E(ANGL)=20.358 | | E(DIHE)=4.741 E(IMPR)=5.836 E(VDW )=32.462 E(ELEC)=90.035 | | E(HARM)=0.000 E(CDIH)=0.985 E(NCS )=0.000 E(NOE )=2.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 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: 779 atoms have been selected out of 4805 SELRPN: 779 atoms have been selected out of 4805 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: 779 atoms have been selected out of 4805 SELRPN: 779 atoms have been selected out of 4805 SELRPN: 779 atoms have been selected out of 4805 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 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: 11 atoms have been selected out of 4805 SELRPN: 11 atoms have been selected out of 4805 SELRPN: 11 atoms have been selected out of 4805 SELRPN: 11 atoms have been selected out of 4805 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: 9 atoms have been selected out of 4805 SELRPN: 9 atoms have been selected out of 4805 SELRPN: 9 atoms have been selected out of 4805 SELRPN: 9 atoms have been selected out of 4805 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: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 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 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 96 atoms have been selected out of 4805 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 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= 14415 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 velocity [A/ps] : -0.00411 -0.01042 -0.00080 ang. mom. [amu A/ps] : 41633.20675 -16648.41480 70314.29345 kin. ener. [Kcal/mol] : 0.03624 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 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)=-15194.000 E(kin)=1067.052 temperature=74.501 | | Etotal =-16261.052 grad(E)=15.768 E(BOND)=892.735 E(ANGL)=577.293 | | E(DIHE)=2275.969 E(IMPR)=118.248 E(VDW )=1499.851 E(ELEC)=-21660.451 | | E(HARM)=0.000 E(CDIH)=4.871 E(NCS )=0.000 E(NOE )=30.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645706 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15547.106 E(kin)=1083.900 temperature=75.677 | | Etotal =-16631.007 grad(E)=13.813 E(BOND)=834.610 E(ANGL)=482.793 | | E(DIHE)=2261.638 E(IMPR)=107.351 E(VDW )=1503.397 E(ELEC)=-21853.944 | | E(HARM)=0.000 E(CDIH)=2.313 E(NCS )=0.000 E(NOE )=30.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15411.532 E(kin)=1117.368 temperature=78.014 | | Etotal =-16528.900 grad(E)=14.171 E(BOND)=847.364 E(ANGL)=502.707 | | E(DIHE)=2269.046 E(IMPR)=110.606 E(VDW )=1468.404 E(ELEC)=-21760.004 | | E(HARM)=0.000 E(CDIH)=3.512 E(NCS )=0.000 E(NOE )=29.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.937 E(kin)=24.624 temperature=1.719 | | Etotal =95.474 grad(E)=0.464 E(BOND)=17.504 E(ANGL)=20.550 | | E(DIHE)=4.725 E(IMPR)=2.677 E(VDW )=20.162 E(ELEC)=56.121 | | E(HARM)=0.000 E(CDIH)=1.089 E(NCS )=0.000 E(NOE )=1.621 | | 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 646258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646246 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15625.470 E(kin)=1070.540 temperature=74.744 | | Etotal =-16696.010 grad(E)=13.454 E(BOND)=842.557 E(ANGL)=472.282 | | E(DIHE)=2268.843 E(IMPR)=110.200 E(VDW )=1606.092 E(ELEC)=-22027.333 | | E(HARM)=0.000 E(CDIH)=2.332 E(NCS )=0.000 E(NOE )=29.018 | | 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)=-15590.563 E(kin)=1083.131 temperature=75.623 | | Etotal =-16673.694 grad(E)=13.639 E(BOND)=828.493 E(ANGL)=479.713 | | E(DIHE)=2263.790 E(IMPR)=107.004 E(VDW )=1558.586 E(ELEC)=-21946.150 | | E(HARM)=0.000 E(CDIH)=3.572 E(NCS )=0.000 E(NOE )=31.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.126 E(kin)=10.891 temperature=0.760 | | Etotal =23.793 grad(E)=0.224 E(BOND)=10.963 E(ANGL)=9.457 | | E(DIHE)=2.296 E(IMPR)=2.491 E(VDW )=27.754 E(ELEC)=49.155 | | E(HARM)=0.000 E(CDIH)=0.981 E(NCS )=0.000 E(NOE )=1.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15501.047 E(kin)=1100.249 temperature=76.819 | | Etotal =-16601.297 grad(E)=13.905 E(BOND)=837.928 E(ANGL)=491.210 | | E(DIHE)=2266.418 E(IMPR)=108.805 E(VDW )=1513.495 E(ELEC)=-21853.077 | | E(HARM)=0.000 E(CDIH)=3.542 E(NCS )=0.000 E(NOE )=30.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.141 E(kin)=25.604 temperature=1.788 | | Etotal =100.409 grad(E)=0.451 E(BOND)=17.387 E(ANGL)=19.699 | | E(DIHE)=4.550 E(IMPR)=3.151 E(VDW )=51.202 E(ELEC)=106.984 | | E(HARM)=0.000 E(CDIH)=1.037 E(NCS )=0.000 E(NOE )=1.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646861 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15612.956 E(kin)=1069.650 temperature=74.682 | | Etotal =-16682.605 grad(E)=13.580 E(BOND)=823.738 E(ANGL)=475.653 | | E(DIHE)=2262.926 E(IMPR)=103.115 E(VDW )=1606.039 E(ELEC)=-21989.084 | | E(HARM)=0.000 E(CDIH)=3.589 E(NCS )=0.000 E(NOE )=31.419 | | 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)=-15613.267 E(kin)=1072.833 temperature=74.904 | | Etotal =-16686.100 grad(E)=13.564 E(BOND)=827.163 E(ANGL)=474.404 | | E(DIHE)=2266.131 E(IMPR)=109.551 E(VDW )=1606.129 E(ELEC)=-22004.488 | | E(HARM)=0.000 E(CDIH)=3.479 E(NCS )=0.000 E(NOE )=31.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.022 E(kin)=8.445 temperature=0.590 | | Etotal =9.150 grad(E)=0.177 E(BOND)=10.850 E(ANGL)=7.105 | | E(DIHE)=3.580 E(IMPR)=3.731 E(VDW )=7.982 E(ELEC)=11.158 | | E(HARM)=0.000 E(CDIH)=0.591 E(NCS )=0.000 E(NOE )=1.775 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15538.454 E(kin)=1091.111 temperature=76.181 | | Etotal =-16629.564 grad(E)=13.791 E(BOND)=834.340 E(ANGL)=485.608 | | E(DIHE)=2266.322 E(IMPR)=109.053 E(VDW )=1544.373 E(ELEC)=-21903.547 | | E(HARM)=0.000 E(CDIH)=3.521 E(NCS )=0.000 E(NOE )=30.765 | | 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 150 steps ----------------------- | E(kin)+E(total)=111.488 E(kin)=25.057 temperature=1.749 | | Etotal =91.364 grad(E)=0.415 E(BOND)=16.326 E(ANGL)=18.393 | | E(DIHE)=4.254 E(IMPR)=3.374 E(VDW )=60.629 E(ELEC)=112.988 | | E(HARM)=0.000 E(CDIH)=0.913 E(NCS )=0.000 E(NOE )=1.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648425 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15595.434 E(kin)=1075.928 temperature=75.121 | | Etotal =-16671.362 grad(E)=13.685 E(BOND)=821.150 E(ANGL)=490.799 | | E(DIHE)=2263.332 E(IMPR)=118.657 E(VDW )=1592.639 E(ELEC)=-21991.492 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=29.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15607.821 E(kin)=1072.271 temperature=74.865 | | Etotal =-16680.092 grad(E)=13.579 E(BOND)=826.219 E(ANGL)=479.629 | | E(DIHE)=2266.075 E(IMPR)=112.923 E(VDW )=1583.598 E(ELEC)=-21981.944 | | E(HARM)=0.000 E(CDIH)=2.990 E(NCS )=0.000 E(NOE )=30.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.040 E(kin)=7.027 temperature=0.491 | | Etotal =9.609 grad(E)=0.085 E(BOND)=10.492 E(ANGL)=7.055 | | E(DIHE)=2.651 E(IMPR)=4.705 E(VDW )=11.711 E(ELEC)=12.683 | | E(HARM)=0.000 E(CDIH)=0.736 E(NCS )=0.000 E(NOE )=1.459 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15555.796 E(kin)=1086.401 temperature=75.852 | | Etotal =-16642.196 grad(E)=13.738 E(BOND)=832.310 E(ANGL)=484.113 | | E(DIHE)=2266.260 E(IMPR)=110.021 E(VDW )=1554.179 E(ELEC)=-21923.146 | | E(HARM)=0.000 E(CDIH)=3.388 E(NCS )=0.000 E(NOE )=30.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=101.161 E(kin)=23.447 temperature=1.637 | | Etotal =82.233 grad(E)=0.373 E(BOND)=15.485 E(ANGL)=16.519 | | E(DIHE)=3.917 E(IMPR)=4.108 E(VDW )=55.495 E(ELEC)=103.766 | | E(HARM)=0.000 E(CDIH)=0.902 E(NCS )=0.000 E(NOE )=1.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 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: 779 atoms have been selected out of 4805 SELRPN: 779 atoms have been selected out of 4805 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: 779 atoms have been selected out of 4805 SELRPN: 779 atoms have been selected out of 4805 SELRPN: 779 atoms have been selected out of 4805 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 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: 11 atoms have been selected out of 4805 SELRPN: 11 atoms have been selected out of 4805 SELRPN: 11 atoms have been selected out of 4805 SELRPN: 11 atoms have been selected out of 4805 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: 9 atoms have been selected out of 4805 SELRPN: 9 atoms have been selected out of 4805 SELRPN: 9 atoms have been selected out of 4805 SELRPN: 9 atoms have been selected out of 4805 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: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 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 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 96 atoms have been selected out of 4805 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 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= 14415 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 velocity [A/ps] : -0.00944 -0.00100 0.00734 ang. mom. [amu A/ps] : 83697.18474 653.89033 13330.03697 kin. ener. [Kcal/mol] : 0.04136 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 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)=-15950.771 E(kin)=720.591 temperature=50.311 | | Etotal =-16671.362 grad(E)=13.685 E(BOND)=821.150 E(ANGL)=490.799 | | E(DIHE)=2263.332 E(IMPR)=118.657 E(VDW )=1592.639 E(ELEC)=-21991.492 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=29.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648781 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16333.571 E(kin)=723.805 temperature=50.536 | | Etotal =-17057.376 grad(E)=11.411 E(BOND)=738.028 E(ANGL)=408.332 | | E(DIHE)=2261.225 E(IMPR)=97.700 E(VDW )=1602.909 E(ELEC)=-22197.321 | | E(HARM)=0.000 E(CDIH)=2.742 E(NCS )=0.000 E(NOE )=29.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16197.203 E(kin)=762.558 temperature=53.241 | | Etotal =-16959.760 grad(E)=11.829 E(BOND)=756.420 E(ANGL)=422.549 | | E(DIHE)=2264.885 E(IMPR)=105.245 E(VDW )=1565.744 E(ELEC)=-22106.472 | | E(HARM)=0.000 E(CDIH)=2.868 E(NCS )=0.000 E(NOE )=29.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.583 E(kin)=27.784 temperature=1.940 | | Etotal =98.847 grad(E)=0.517 E(BOND)=15.130 E(ANGL)=21.390 | | E(DIHE)=2.073 E(IMPR)=5.060 E(VDW )=17.958 E(ELEC)=62.090 | | E(HARM)=0.000 E(CDIH)=0.584 E(NCS )=0.000 E(NOE )=1.071 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 649427 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16373.466 E(kin)=722.151 temperature=50.420 | | Etotal =-17095.617 grad(E)=11.122 E(BOND)=748.884 E(ANGL)=399.580 | | E(DIHE)=2269.671 E(IMPR)=93.962 E(VDW )=1683.143 E(ELEC)=-22321.820 | | E(HARM)=0.000 E(CDIH)=1.986 E(NCS )=0.000 E(NOE )=28.976 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16361.667 E(kin)=720.893 temperature=50.332 | | Etotal =-17082.559 grad(E)=11.227 E(BOND)=744.242 E(ANGL)=400.392 | | E(DIHE)=2267.716 E(IMPR)=95.198 E(VDW )=1652.116 E(ELEC)=-22274.548 | | E(HARM)=0.000 E(CDIH)=2.959 E(NCS )=0.000 E(NOE )=29.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.762 E(kin)=7.934 temperature=0.554 | | Etotal =10.385 grad(E)=0.178 E(BOND)=7.032 E(ANGL)=6.343 | | E(DIHE)=3.192 E(IMPR)=3.265 E(VDW )=20.936 E(ELEC)=31.557 | | E(HARM)=0.000 E(CDIH)=0.664 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16279.435 E(kin)=741.725 temperature=51.787 | | Etotal =-17021.160 grad(E)=11.528 E(BOND)=750.331 E(ANGL)=411.470 | | E(DIHE)=2266.301 E(IMPR)=100.221 E(VDW )=1608.930 E(ELEC)=-22190.510 | | E(HARM)=0.000 E(CDIH)=2.913 E(NCS )=0.000 E(NOE )=29.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=118.702 E(kin)=29.180 temperature=2.037 | | Etotal =93.323 grad(E)=0.490 E(BOND)=13.276 E(ANGL)=19.277 | | E(DIHE)=3.041 E(IMPR)=6.586 E(VDW )=47.386 E(ELEC)=97.406 | | E(HARM)=0.000 E(CDIH)=0.627 E(NCS )=0.000 E(NOE )=1.239 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 650403 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16380.655 E(kin)=715.734 temperature=49.972 | | Etotal =-17096.389 grad(E)=11.115 E(BOND)=744.519 E(ANGL)=396.916 | | E(DIHE)=2260.807 E(IMPR)=93.795 E(VDW )=1658.961 E(ELEC)=-22284.176 | | E(HARM)=0.000 E(CDIH)=2.830 E(NCS )=0.000 E(NOE )=29.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16386.244 E(kin)=716.805 temperature=50.047 | | Etotal =-17103.048 grad(E)=11.135 E(BOND)=741.357 E(ANGL)=394.817 | | E(DIHE)=2265.899 E(IMPR)=97.816 E(VDW )=1672.351 E(ELEC)=-22308.362 | | E(HARM)=0.000 E(CDIH)=2.884 E(NCS )=0.000 E(NOE )=30.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.749 E(kin)=7.012 temperature=0.490 | | Etotal =7.182 grad(E)=0.109 E(BOND)=6.674 E(ANGL)=4.256 | | E(DIHE)=2.829 E(IMPR)=2.028 E(VDW )=12.230 E(ELEC)=17.574 | | E(HARM)=0.000 E(CDIH)=0.689 E(NCS )=0.000 E(NOE )=2.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16315.038 E(kin)=733.418 temperature=51.207 | | Etotal =-17048.456 grad(E)=11.397 E(BOND)=747.340 E(ANGL)=405.919 | | E(DIHE)=2266.167 E(IMPR)=99.420 E(VDW )=1630.070 E(ELEC)=-22229.794 | | E(HARM)=0.000 E(CDIH)=2.904 E(NCS )=0.000 E(NOE )=29.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=109.252 E(kin)=26.871 temperature=1.876 | | Etotal =85.519 grad(E)=0.445 E(BOND)=12.257 E(ANGL)=17.759 | | E(DIHE)=2.978 E(IMPR)=5.619 E(VDW )=49.403 E(ELEC)=97.543 | | E(HARM)=0.000 E(CDIH)=0.648 E(NCS )=0.000 E(NOE )=1.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651823 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16358.472 E(kin)=703.000 temperature=49.083 | | Etotal =-17061.472 grad(E)=11.428 E(BOND)=748.604 E(ANGL)=427.544 | | E(DIHE)=2257.770 E(IMPR)=95.567 E(VDW )=1613.232 E(ELEC)=-22234.689 | | E(HARM)=0.000 E(CDIH)=2.753 E(NCS )=0.000 E(NOE )=27.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16370.919 E(kin)=713.354 temperature=49.806 | | Etotal =-17084.273 grad(E)=11.194 E(BOND)=742.259 E(ANGL)=403.058 | | E(DIHE)=2263.553 E(IMPR)=91.499 E(VDW )=1620.990 E(ELEC)=-22237.229 | | E(HARM)=0.000 E(CDIH)=2.790 E(NCS )=0.000 E(NOE )=28.808 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.828 E(kin)=5.236 temperature=0.366 | | Etotal =9.829 grad(E)=0.096 E(BOND)=4.836 E(ANGL)=9.193 | | E(DIHE)=3.277 E(IMPR)=3.225 E(VDW )=16.491 E(ELEC)=20.607 | | E(HARM)=0.000 E(CDIH)=0.660 E(NCS )=0.000 E(NOE )=1.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16329.008 E(kin)=728.402 temperature=50.857 | | Etotal =-17057.410 grad(E)=11.346 E(BOND)=746.070 E(ANGL)=405.204 | | E(DIHE)=2265.513 E(IMPR)=97.439 E(VDW )=1627.800 E(ELEC)=-22231.653 | | E(HARM)=0.000 E(CDIH)=2.875 E(NCS )=0.000 E(NOE )=29.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=97.739 E(kin)=24.977 temperature=1.744 | | Etotal =75.827 grad(E)=0.398 E(BOND)=11.107 E(ANGL)=16.100 | | E(DIHE)=3.258 E(IMPR)=6.168 E(VDW )=43.749 E(ELEC)=85.162 | | E(HARM)=0.000 E(CDIH)=0.653 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 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: 779 atoms have been selected out of 4805 SELRPN: 779 atoms have been selected out of 4805 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: 779 atoms have been selected out of 4805 SELRPN: 779 atoms have been selected out of 4805 SELRPN: 779 atoms have been selected out of 4805 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 SELRPN: 4805 atoms have been selected out of 4805 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: 11 atoms have been selected out of 4805 SELRPN: 11 atoms have been selected out of 4805 SELRPN: 11 atoms have been selected out of 4805 SELRPN: 11 atoms have been selected out of 4805 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: 9 atoms have been selected out of 4805 SELRPN: 9 atoms have been selected out of 4805 SELRPN: 9 atoms have been selected out of 4805 SELRPN: 9 atoms have been selected out of 4805 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: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 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 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 SELRPN: 6 atoms have been selected out of 4805 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 96 atoms have been selected out of 4805 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 SELRPN: 101 atoms have been selected out of 4805 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4805 atoms have been selected out of 4805 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= 14415 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 velocity [A/ps] : -0.00385 0.00261 -0.01279 ang. mom. [amu A/ps] : 32509.97337 -15534.87370 1751.68456 kin. ener. [Kcal/mol] : 0.05317 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 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)=-16702.991 E(kin)=358.481 temperature=25.029 | | Etotal =-17061.472 grad(E)=11.428 E(BOND)=748.604 E(ANGL)=427.544 | | E(DIHE)=2257.770 E(IMPR)=95.567 E(VDW )=1613.232 E(ELEC)=-22234.689 | | E(HARM)=0.000 E(CDIH)=2.753 E(NCS )=0.000 E(NOE )=27.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17097.333 E(kin)=369.823 temperature=25.821 | | Etotal =-17467.155 grad(E)=7.865 E(BOND)=660.112 E(ANGL)=330.108 | | E(DIHE)=2252.385 E(IMPR)=78.125 E(VDW )=1647.688 E(ELEC)=-22466.153 | | E(HARM)=0.000 E(CDIH)=2.844 E(NCS )=0.000 E(NOE )=27.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16955.506 E(kin)=406.046 temperature=28.350 | | Etotal =-17361.552 grad(E)=8.576 E(BOND)=668.966 E(ANGL)=345.085 | | E(DIHE)=2255.916 E(IMPR)=79.752 E(VDW )=1595.115 E(ELEC)=-22336.395 | | E(HARM)=0.000 E(CDIH)=2.217 E(NCS )=0.000 E(NOE )=27.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.938 E(kin)=27.600 temperature=1.927 | | Etotal =96.457 grad(E)=0.737 E(BOND)=16.396 E(ANGL)=20.759 | | E(DIHE)=2.509 E(IMPR)=2.851 E(VDW )=25.642 E(ELEC)=75.844 | | E(HARM)=0.000 E(CDIH)=0.546 E(NCS )=0.000 E(NOE )=0.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651752 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17139.211 E(kin)=357.604 temperature=24.968 | | Etotal =-17496.815 grad(E)=7.501 E(BOND)=664.038 E(ANGL)=318.274 | | E(DIHE)=2263.582 E(IMPR)=82.161 E(VDW )=1706.222 E(ELEC)=-22562.978 | | E(HARM)=0.000 E(CDIH)=2.434 E(NCS )=0.000 E(NOE )=29.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17122.193 E(kin)=362.770 temperature=25.328 | | Etotal =-17484.963 grad(E)=7.743 E(BOND)=654.516 E(ANGL)=325.082 | | E(DIHE)=2257.974 E(IMPR)=82.870 E(VDW )=1685.673 E(ELEC)=-22522.125 | | E(HARM)=0.000 E(CDIH)=2.267 E(NCS )=0.000 E(NOE )=28.779 | | 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)=12.234 E(kin)=7.876 temperature=0.550 | | Etotal =13.359 grad(E)=0.294 E(BOND)=8.147 E(ANGL)=6.291 | | E(DIHE)=2.778 E(IMPR)=1.779 E(VDW )=19.820 E(ELEC)=34.671 | | E(HARM)=0.000 E(CDIH)=0.435 E(NCS )=0.000 E(NOE )=1.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17038.849 E(kin)=384.408 temperature=26.839 | | Etotal =-17423.258 grad(E)=8.160 E(BOND)=661.741 E(ANGL)=335.083 | | E(DIHE)=2256.945 E(IMPR)=81.311 E(VDW )=1640.394 E(ELEC)=-22429.260 | | E(HARM)=0.000 E(CDIH)=2.242 E(NCS )=0.000 E(NOE )=28.286 | | 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 100 steps ----------------------- | E(kin)+E(total)=118.718 E(kin)=29.666 temperature=2.071 | | Etotal =92.460 grad(E)=0.699 E(BOND)=14.826 E(ANGL)=18.311 | | E(DIHE)=2.840 E(IMPR)=2.842 E(VDW )=50.748 E(ELEC)=110.005 | | E(HARM)=0.000 E(CDIH)=0.494 E(NCS )=0.000 E(NOE )=0.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652440 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17136.210 E(kin)=365.111 temperature=25.492 | | Etotal =-17501.321 grad(E)=7.500 E(BOND)=645.571 E(ANGL)=317.147 | | E(DIHE)=2258.749 E(IMPR)=80.035 E(VDW )=1701.483 E(ELEC)=-22535.190 | | E(HARM)=0.000 E(CDIH)=2.801 E(NCS )=0.000 E(NOE )=28.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17138.023 E(kin)=357.954 temperature=24.992 | | Etotal =-17495.976 grad(E)=7.661 E(BOND)=652.662 E(ANGL)=323.748 | | E(DIHE)=2260.287 E(IMPR)=81.239 E(VDW )=1708.779 E(ELEC)=-22553.399 | | E(HARM)=0.000 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=28.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.207 E(kin)=5.369 temperature=0.375 | | Etotal =5.534 grad(E)=0.190 E(BOND)=6.653 E(ANGL)=5.199 | | E(DIHE)=1.623 E(IMPR)=2.291 E(VDW )=5.333 E(ELEC)=7.660 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=1.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17071.907 E(kin)=375.590 temperature=26.223 | | Etotal =-17447.497 grad(E)=7.993 E(BOND)=658.715 E(ANGL)=331.305 | | E(DIHE)=2258.059 E(IMPR)=81.287 E(VDW )=1663.189 E(ELEC)=-22470.640 | | E(HARM)=0.000 E(CDIH)=2.288 E(NCS )=0.000 E(NOE )=28.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=107.620 E(kin)=27.420 temperature=1.914 | | Etotal =82.973 grad(E)=0.627 E(BOND)=13.402 E(ANGL)=16.158 | | E(DIHE)=2.955 E(IMPR)=2.671 E(VDW )=52.589 E(ELEC)=107.291 | | E(HARM)=0.000 E(CDIH)=0.486 E(NCS )=0.000 E(NOE )=0.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652653 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17113.537 E(kin)=348.259 temperature=24.315 | | Etotal =-17461.797 grad(E)=8.068 E(BOND)=659.635 E(ANGL)=346.410 | | E(DIHE)=2254.063 E(IMPR)=86.571 E(VDW )=1659.345 E(ELEC)=-22498.626 | | E(HARM)=0.000 E(CDIH)=1.869 E(NCS )=0.000 E(NOE )=28.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17129.263 E(kin)=355.150 temperature=24.796 | | Etotal =-17484.413 grad(E)=7.704 E(BOND)=652.974 E(ANGL)=327.679 | | E(DIHE)=2257.688 E(IMPR)=84.442 E(VDW )=1674.294 E(ELEC)=-22511.801 | | E(HARM)=0.000 E(CDIH)=2.299 E(NCS )=0.000 E(NOE )=28.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.254 E(kin)=4.446 temperature=0.310 | | Etotal =9.106 grad(E)=0.160 E(BOND)=5.290 E(ANGL)=7.326 | | E(DIHE)=1.913 E(IMPR)=1.183 E(VDW )=13.359 E(ELEC)=14.623 | | E(HARM)=0.000 E(CDIH)=0.268 E(NCS )=0.000 E(NOE )=0.729 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17086.246 E(kin)=370.480 temperature=25.867 | | Etotal =-17456.726 grad(E)=7.921 E(BOND)=657.280 E(ANGL)=330.398 | | E(DIHE)=2257.966 E(IMPR)=82.076 E(VDW )=1665.965 E(ELEC)=-22480.930 | | E(HARM)=0.000 E(CDIH)=2.291 E(NCS )=0.000 E(NOE )=28.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=96.505 E(kin)=25.439 temperature=1.776 | | Etotal =73.754 grad(E)=0.563 E(BOND)=12.161 E(ANGL)=14.550 | | E(DIHE)=2.737 E(IMPR)=2.751 E(VDW )=46.281 E(ELEC)=94.893 | | E(HARM)=0.000 E(CDIH)=0.441 E(NCS )=0.000 E(NOE )=0.946 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.46562 -17.97348 16.61345 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= 14415 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17461.797 grad(E)=8.068 E(BOND)=659.635 E(ANGL)=346.410 | | E(DIHE)=2254.063 E(IMPR)=86.571 E(VDW )=1659.345 E(ELEC)=-22498.626 | | E(HARM)=0.000 E(CDIH)=1.869 E(NCS )=0.000 E(NOE )=28.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17469.714 grad(E)=7.770 E(BOND)=655.952 E(ANGL)=342.928 | | E(DIHE)=2254.071 E(IMPR)=85.844 E(VDW )=1659.232 E(ELEC)=-22498.534 | | E(HARM)=0.000 E(CDIH)=1.865 E(NCS )=0.000 E(NOE )=28.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17527.478 grad(E)=5.382 E(BOND)=627.762 E(ANGL)=317.817 | | E(DIHE)=2254.188 E(IMPR)=81.430 E(VDW )=1658.317 E(ELEC)=-22497.713 | | E(HARM)=0.000 E(CDIH)=1.852 E(NCS )=0.000 E(NOE )=28.869 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17570.322 grad(E)=4.862 E(BOND)=598.969 E(ANGL)=300.942 | | E(DIHE)=2254.667 E(IMPR)=83.515 E(VDW )=1657.064 E(ELEC)=-22496.184 | | E(HARM)=0.000 E(CDIH)=1.933 E(NCS )=0.000 E(NOE )=28.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17579.403 grad(E)=8.078 E(BOND)=581.120 E(ANGL)=296.059 | | E(DIHE)=2254.075 E(IMPR)=100.238 E(VDW )=1655.208 E(ELEC)=-22496.582 | | E(HARM)=0.000 E(CDIH)=1.938 E(NCS )=0.000 E(NOE )=28.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17592.590 grad(E)=4.051 E(BOND)=586.497 E(ANGL)=297.312 | | E(DIHE)=2254.305 E(IMPR)=79.175 E(VDW )=1655.963 E(ELEC)=-22496.410 | | E(HARM)=0.000 E(CDIH)=1.928 E(NCS )=0.000 E(NOE )=28.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17616.077 grad(E)=2.540 E(BOND)=576.503 E(ANGL)=291.073 | | E(DIHE)=2253.786 E(IMPR)=75.279 E(VDW )=1654.675 E(ELEC)=-22497.752 | | E(HARM)=0.000 E(CDIH)=1.894 E(NCS )=0.000 E(NOE )=28.466 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-17624.766 grad(E)=2.957 E(BOND)=573.683 E(ANGL)=287.775 | | E(DIHE)=2253.315 E(IMPR)=76.040 E(VDW )=1653.453 E(ELEC)=-22499.209 | | E(HARM)=0.000 E(CDIH)=1.885 E(NCS )=0.000 E(NOE )=28.292 | | 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= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-17628.388 grad(E)=5.163 E(BOND)=571.893 E(ANGL)=284.170 | | E(DIHE)=2253.614 E(IMPR)=82.588 E(VDW )=1651.678 E(ELEC)=-22502.297 | | E(HARM)=0.000 E(CDIH)=1.885 E(NCS )=0.000 E(NOE )=28.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-17634.345 grad(E)=2.578 E(BOND)=571.729 E(ANGL)=285.178 | | E(DIHE)=2253.446 E(IMPR)=73.759 E(VDW )=1652.425 E(ELEC)=-22500.934 | | E(HARM)=0.000 E(CDIH)=1.880 E(NCS )=0.000 E(NOE )=28.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17644.907 grad(E)=1.946 E(BOND)=568.920 E(ANGL)=282.105 | | E(DIHE)=2253.858 E(IMPR)=72.024 E(VDW )=1651.188 E(ELEC)=-22502.982 | | E(HARM)=0.000 E(CDIH)=1.909 E(NCS )=0.000 E(NOE )=28.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-17647.593 grad(E)=2.842 E(BOND)=568.244 E(ANGL)=280.547 | | E(DIHE)=2254.247 E(IMPR)=73.826 E(VDW )=1650.246 E(ELEC)=-22504.657 | | E(HARM)=0.000 E(CDIH)=1.952 E(NCS )=0.000 E(NOE )=28.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17660.671 grad(E)=2.630 E(BOND)=567.888 E(ANGL)=277.263 | | E(DIHE)=2254.449 E(IMPR)=72.184 E(VDW )=1647.614 E(ELEC)=-22509.964 | | E(HARM)=0.000 E(CDIH)=2.029 E(NCS )=0.000 E(NOE )=27.868 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17660.673 grad(E)=2.595 E(BOND)=567.852 E(ANGL)=277.280 | | E(DIHE)=2254.445 E(IMPR)=72.105 E(VDW )=1647.645 E(ELEC)=-22509.896 | | E(HARM)=0.000 E(CDIH)=2.027 E(NCS )=0.000 E(NOE )=27.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-17670.789 grad(E)=2.524 E(BOND)=568.572 E(ANGL)=274.147 | | E(DIHE)=2254.088 E(IMPR)=73.200 E(VDW )=1645.431 E(ELEC)=-22516.080 | | E(HARM)=0.000 E(CDIH)=2.030 E(NCS )=0.000 E(NOE )=27.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-17670.842 grad(E)=2.347 E(BOND)=568.363 E(ANGL)=274.272 | | E(DIHE)=2254.106 E(IMPR)=72.659 E(VDW )=1645.568 E(ELEC)=-22515.664 | | E(HARM)=0.000 E(CDIH)=2.028 E(NCS )=0.000 E(NOE )=27.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17682.797 grad(E)=1.704 E(BOND)=568.517 E(ANGL)=271.711 | | E(DIHE)=2254.088 E(IMPR)=70.875 E(VDW )=1643.924 E(ELEC)=-22521.794 | | E(HARM)=0.000 E(CDIH)=2.020 E(NCS )=0.000 E(NOE )=27.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-17685.635 grad(E)=2.419 E(BOND)=570.826 E(ANGL)=270.986 | | E(DIHE)=2254.148 E(IMPR)=72.150 E(VDW )=1642.856 E(ELEC)=-22526.543 | | E(HARM)=0.000 E(CDIH)=2.031 E(NCS )=0.000 E(NOE )=27.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0004 ----------------------- | Etotal =-17699.968 grad(E)=2.899 E(BOND)=570.528 E(ANGL)=269.551 | | E(DIHE)=2254.189 E(IMPR)=74.236 E(VDW )=1641.013 E(ELEC)=-22539.688 | | E(HARM)=0.000 E(CDIH)=2.092 E(NCS )=0.000 E(NOE )=28.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17699.982 grad(E)=2.811 E(BOND)=570.416 E(ANGL)=269.501 | | E(DIHE)=2254.185 E(IMPR)=73.969 E(VDW )=1641.051 E(ELEC)=-22539.295 | | E(HARM)=0.000 E(CDIH)=2.088 E(NCS )=0.000 E(NOE )=28.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-17706.205 grad(E)=4.000 E(BOND)=573.618 E(ANGL)=269.915 | | E(DIHE)=2254.063 E(IMPR)=77.732 E(VDW )=1640.166 E(ELEC)=-22552.153 | | E(HARM)=0.000 E(CDIH)=2.152 E(NCS )=0.000 E(NOE )=28.302 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17709.142 grad(E)=2.344 E(BOND)=571.439 E(ANGL)=269.269 | | E(DIHE)=2254.081 E(IMPR)=72.894 E(VDW )=1640.348 E(ELEC)=-22547.522 | | E(HARM)=0.000 E(CDIH)=2.125 E(NCS )=0.000 E(NOE )=28.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17718.058 grad(E)=1.386 E(BOND)=571.982 E(ANGL)=267.119 | | E(DIHE)=2254.159 E(IMPR)=71.207 E(VDW )=1640.004 E(ELEC)=-22552.858 | | E(HARM)=0.000 E(CDIH)=2.072 E(NCS )=0.000 E(NOE )=28.257 | | 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= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-17719.755 grad(E)=1.702 E(BOND)=573.865 E(ANGL)=266.458 | | E(DIHE)=2254.234 E(IMPR)=71.821 E(VDW )=1639.924 E(ELEC)=-22556.398 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=28.284 | | 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= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-17725.570 grad(E)=1.851 E(BOND)=574.038 E(ANGL)=264.820 | | E(DIHE)=2254.196 E(IMPR)=71.692 E(VDW )=1639.669 E(ELEC)=-22560.223 | | E(HARM)=0.000 E(CDIH)=1.999 E(NCS )=0.000 E(NOE )=28.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-17725.579 grad(E)=1.926 E(BOND)=574.096 E(ANGL)=264.784 | | E(DIHE)=2254.196 E(IMPR)=71.827 E(VDW )=1639.664 E(ELEC)=-22560.379 | | E(HARM)=0.000 E(CDIH)=1.997 E(NCS )=0.000 E(NOE )=28.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17732.136 grad(E)=1.761 E(BOND)=573.441 E(ANGL)=263.735 | | E(DIHE)=2253.917 E(IMPR)=71.297 E(VDW )=1639.467 E(ELEC)=-22564.090 | | E(HARM)=0.000 E(CDIH)=1.949 E(NCS )=0.000 E(NOE )=28.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17732.242 grad(E)=1.995 E(BOND)=573.524 E(ANGL)=263.706 | | E(DIHE)=2253.880 E(IMPR)=71.729 E(VDW )=1639.462 E(ELEC)=-22564.624 | | E(HARM)=0.000 E(CDIH)=1.943 E(NCS )=0.000 E(NOE )=28.137 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17740.111 grad(E)=1.726 E(BOND)=571.528 E(ANGL)=263.293 | | E(DIHE)=2254.051 E(IMPR)=71.175 E(VDW )=1639.424 E(ELEC)=-22569.534 | | E(HARM)=0.000 E(CDIH)=1.943 E(NCS )=0.000 E(NOE )=28.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-17740.376 grad(E)=2.060 E(BOND)=571.450 E(ANGL)=263.448 | | E(DIHE)=2254.099 E(IMPR)=71.838 E(VDW )=1639.468 E(ELEC)=-22570.611 | | E(HARM)=0.000 E(CDIH)=1.947 E(NCS )=0.000 E(NOE )=27.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-17743.624 grad(E)=3.209 E(BOND)=569.684 E(ANGL)=263.577 | | E(DIHE)=2254.780 E(IMPR)=75.108 E(VDW )=1639.913 E(ELEC)=-22576.422 | | E(HARM)=0.000 E(CDIH)=1.929 E(NCS )=0.000 E(NOE )=27.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-17745.456 grad(E)=1.853 E(BOND)=569.781 E(ANGL)=263.227 | | E(DIHE)=2254.514 E(IMPR)=71.796 E(VDW )=1639.673 E(ELEC)=-22574.246 | | E(HARM)=0.000 E(CDIH)=1.932 E(NCS )=0.000 E(NOE )=27.868 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17750.330 grad(E)=1.140 E(BOND)=568.335 E(ANGL)=262.636 | | E(DIHE)=2254.840 E(IMPR)=70.708 E(VDW )=1639.986 E(ELEC)=-22576.501 | | E(HARM)=0.000 E(CDIH)=1.916 E(NCS )=0.000 E(NOE )=27.750 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-17750.499 grad(E)=1.333 E(BOND)=568.270 E(ANGL)=262.658 | | E(DIHE)=2254.921 E(IMPR)=70.938 E(VDW )=1640.079 E(ELEC)=-22577.005 | | E(HARM)=0.000 E(CDIH)=1.915 E(NCS )=0.000 E(NOE )=27.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17754.251 grad(E)=1.035 E(BOND)=566.994 E(ANGL)=262.025 | | E(DIHE)=2254.766 E(IMPR)=70.324 E(VDW )=1640.392 E(ELEC)=-22578.288 | | E(HARM)=0.000 E(CDIH)=1.900 E(NCS )=0.000 E(NOE )=27.636 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0002 ----------------------- | Etotal =-17755.161 grad(E)=1.522 E(BOND)=566.538 E(ANGL)=261.883 | | E(DIHE)=2254.667 E(IMPR)=70.892 E(VDW )=1640.693 E(ELEC)=-22579.298 | | E(HARM)=0.000 E(CDIH)=1.895 E(NCS )=0.000 E(NOE )=27.570 | | 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= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-17759.028 grad(E)=2.230 E(BOND)=565.949 E(ANGL)=261.118 | | E(DIHE)=2254.703 E(IMPR)=71.938 E(VDW )=1641.569 E(ELEC)=-22583.642 | | E(HARM)=0.000 E(CDIH)=1.910 E(NCS )=0.000 E(NOE )=27.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17759.144 grad(E)=1.892 E(BOND)=565.923 E(ANGL)=261.150 | | E(DIHE)=2254.694 E(IMPR)=71.322 E(VDW )=1641.426 E(ELEC)=-22583.011 | | E(HARM)=0.000 E(CDIH)=1.907 E(NCS )=0.000 E(NOE )=27.445 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17764.442 grad(E)=1.123 E(BOND)=566.618 E(ANGL)=260.702 | | E(DIHE)=2254.894 E(IMPR)=70.115 E(VDW )=1642.231 E(ELEC)=-22588.252 | | E(HARM)=0.000 E(CDIH)=1.919 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-17765.091 grad(E)=1.391 E(BOND)=567.462 E(ANGL)=260.848 | | E(DIHE)=2255.008 E(IMPR)=70.501 E(VDW )=1642.702 E(ELEC)=-22590.824 | | E(HARM)=0.000 E(CDIH)=1.931 E(NCS )=0.000 E(NOE )=27.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-17769.835 grad(E)=0.981 E(BOND)=568.628 E(ANGL)=260.479 | | E(DIHE)=2254.830 E(IMPR)=70.109 E(VDW )=1643.415 E(ELEC)=-22596.385 | | E(HARM)=0.000 E(CDIH)=1.910 E(NCS )=0.000 E(NOE )=27.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0002 ----------------------- | Etotal =-17771.206 grad(E)=1.381 E(BOND)=570.804 E(ANGL)=260.820 | | E(DIHE)=2254.704 E(IMPR)=70.643 E(VDW )=1644.179 E(ELEC)=-22601.362 | | E(HARM)=0.000 E(CDIH)=1.910 E(NCS )=0.000 E(NOE )=27.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0004 ----------------------- | Etotal =-17773.863 grad(E)=2.559 E(BOND)=572.313 E(ANGL)=260.435 | | E(DIHE)=2254.088 E(IMPR)=73.080 E(VDW )=1646.602 E(ELEC)=-22609.165 | | E(HARM)=0.000 E(CDIH)=1.840 E(NCS )=0.000 E(NOE )=26.945 | | 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= 44 ------ stepsize= -0.0002 ----------------------- | Etotal =-17775.061 grad(E)=1.569 E(BOND)=571.298 E(ANGL)=260.294 | | E(DIHE)=2254.281 E(IMPR)=70.924 E(VDW )=1645.673 E(ELEC)=-22606.384 | | E(HARM)=0.000 E(CDIH)=1.859 E(NCS )=0.000 E(NOE )=26.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17779.066 grad(E)=1.278 E(BOND)=571.338 E(ANGL)=259.613 | | E(DIHE)=2254.001 E(IMPR)=69.975 E(VDW )=1647.543 E(ELEC)=-22610.339 | | E(HARM)=0.000 E(CDIH)=1.861 E(NCS )=0.000 E(NOE )=26.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-17779.072 grad(E)=1.329 E(BOND)=571.382 E(ANGL)=259.612 | | E(DIHE)=2253.990 E(IMPR)=70.018 E(VDW )=1647.624 E(ELEC)=-22610.500 | | E(HARM)=0.000 E(CDIH)=1.861 E(NCS )=0.000 E(NOE )=26.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-17782.278 grad(E)=1.206 E(BOND)=571.640 E(ANGL)=258.787 | | E(DIHE)=2253.780 E(IMPR)=69.841 E(VDW )=1649.112 E(ELEC)=-22614.300 | | E(HARM)=0.000 E(CDIH)=1.880 E(NCS )=0.000 E(NOE )=26.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17782.324 grad(E)=1.356 E(BOND)=571.766 E(ANGL)=258.731 | | E(DIHE)=2253.760 E(IMPR)=70.035 E(VDW )=1649.322 E(ELEC)=-22614.809 | | E(HARM)=0.000 E(CDIH)=1.884 E(NCS )=0.000 E(NOE )=26.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17784.430 grad(E)=1.830 E(BOND)=572.833 E(ANGL)=258.415 | | E(DIHE)=2253.743 E(IMPR)=70.542 E(VDW )=1651.032 E(ELEC)=-22620.004 | | E(HARM)=0.000 E(CDIH)=1.910 E(NCS )=0.000 E(NOE )=27.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-17784.728 grad(E)=1.308 E(BOND)=572.402 E(ANGL)=258.392 | | E(DIHE)=2253.744 E(IMPR)=69.849 E(VDW )=1650.570 E(ELEC)=-22618.654 | | E(HARM)=0.000 E(CDIH)=1.900 E(NCS )=0.000 E(NOE )=27.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17787.560 grad(E)=0.960 E(BOND)=572.579 E(ANGL)=258.214 | | E(DIHE)=2253.757 E(IMPR)=69.139 E(VDW )=1651.752 E(ELEC)=-22622.051 | | E(HARM)=0.000 E(CDIH)=1.886 E(NCS )=0.000 E(NOE )=27.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-17787.772 grad(E)=1.217 E(BOND)=572.842 E(ANGL)=258.276 | | E(DIHE)=2253.782 E(IMPR)=69.315 E(VDW )=1652.198 E(ELEC)=-22623.267 | | E(HARM)=0.000 E(CDIH)=1.883 E(NCS )=0.000 E(NOE )=27.199 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-17790.729 grad(E)=1.237 E(BOND)=571.509 E(ANGL)=257.947 | | E(DIHE)=2253.515 E(IMPR)=69.296 E(VDW )=1653.850 E(ELEC)=-22625.988 | | E(HARM)=0.000 E(CDIH)=1.854 E(NCS )=0.000 E(NOE )=27.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17790.768 grad(E)=1.389 E(BOND)=571.425 E(ANGL)=257.968 | | E(DIHE)=2253.483 E(IMPR)=69.468 E(VDW )=1654.073 E(ELEC)=-22626.339 | | E(HARM)=0.000 E(CDIH)=1.852 E(NCS )=0.000 E(NOE )=27.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17792.836 grad(E)=1.419 E(BOND)=570.357 E(ANGL)=257.944 | | E(DIHE)=2253.196 E(IMPR)=69.646 E(VDW )=1656.163 E(ELEC)=-22629.342 | | E(HARM)=0.000 E(CDIH)=1.810 E(NCS )=0.000 E(NOE )=27.391 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-17793.056 grad(E)=1.038 E(BOND)=570.456 E(ANGL)=257.853 | | E(DIHE)=2253.254 E(IMPR)=69.176 E(VDW )=1655.653 E(ELEC)=-22628.634 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=27.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-17795.022 grad(E)=0.688 E(BOND)=569.806 E(ANGL)=257.511 | | E(DIHE)=2253.222 E(IMPR)=69.005 E(VDW )=1656.596 E(ELEC)=-22630.367 | | E(HARM)=0.000 E(CDIH)=1.813 E(NCS )=0.000 E(NOE )=27.391 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0002 ----------------------- | Etotal =-17795.712 grad(E)=0.904 E(BOND)=569.651 E(ANGL)=257.450 | | E(DIHE)=2253.208 E(IMPR)=69.292 E(VDW )=1657.611 E(ELEC)=-22632.165 | | E(HARM)=0.000 E(CDIH)=1.821 E(NCS )=0.000 E(NOE )=27.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-17797.754 grad(E)=1.136 E(BOND)=570.019 E(ANGL)=257.673 | | E(DIHE)=2253.035 E(IMPR)=69.456 E(VDW )=1659.329 E(ELEC)=-22636.519 | | E(HARM)=0.000 E(CDIH)=1.806 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 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-17797.755 grad(E)=1.163 E(BOND)=570.040 E(ANGL)=257.686 | | E(DIHE)=2253.031 E(IMPR)=69.487 E(VDW )=1659.372 E(ELEC)=-22636.625 | | E(HARM)=0.000 E(CDIH)=1.806 E(NCS )=0.000 E(NOE )=27.448 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-17799.618 grad(E)=1.152 E(BOND)=570.806 E(ANGL)=258.405 | | E(DIHE)=2252.818 E(IMPR)=69.011 E(VDW )=1661.266 E(ELEC)=-22641.202 | | E(HARM)=0.000 E(CDIH)=1.803 E(NCS )=0.000 E(NOE )=27.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-17799.633 grad(E)=1.055 E(BOND)=570.713 E(ANGL)=258.324 | | E(DIHE)=2252.834 E(IMPR)=68.945 E(VDW )=1661.109 E(ELEC)=-22640.832 | | E(HARM)=0.000 E(CDIH)=1.802 E(NCS )=0.000 E(NOE )=27.473 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-17801.790 grad(E)=0.797 E(BOND)=570.741 E(ANGL)=258.005 | | E(DIHE)=2252.783 E(IMPR)=68.527 E(VDW )=1662.617 E(ELEC)=-22643.751 | | E(HARM)=0.000 E(CDIH)=1.800 E(NCS )=0.000 E(NOE )=27.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-17802.165 grad(E)=1.115 E(BOND)=571.002 E(ANGL)=257.982 | | E(DIHE)=2252.760 E(IMPR)=68.770 E(VDW )=1663.589 E(ELEC)=-22645.571 | | E(HARM)=0.000 E(CDIH)=1.801 E(NCS )=0.000 E(NOE )=27.502 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-17803.630 grad(E)=1.525 E(BOND)=571.551 E(ANGL)=257.098 | | E(DIHE)=2252.882 E(IMPR)=69.325 E(VDW )=1666.257 E(ELEC)=-22650.069 | | E(HARM)=0.000 E(CDIH)=1.800 E(NCS )=0.000 E(NOE )=27.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-17803.946 grad(E)=1.023 E(BOND)=571.247 E(ANGL)=257.266 | | E(DIHE)=2252.842 E(IMPR)=68.674 E(VDW )=1665.449 E(ELEC)=-22648.738 | | E(HARM)=0.000 E(CDIH)=1.797 E(NCS )=0.000 E(NOE )=27.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-17805.783 grad(E)=0.735 E(BOND)=571.514 E(ANGL)=256.436 | | E(DIHE)=2253.083 E(IMPR)=68.407 E(VDW )=1667.149 E(ELEC)=-22651.701 | | E(HARM)=0.000 E(CDIH)=1.807 E(NCS )=0.000 E(NOE )=27.521 | | 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 =-17805.876 grad(E)=0.895 E(BOND)=571.701 E(ANGL)=256.269 | | E(DIHE)=2253.155 E(IMPR)=68.559 E(VDW )=1667.637 E(ELEC)=-22652.530 | | E(HARM)=0.000 E(CDIH)=1.811 E(NCS )=0.000 E(NOE )=27.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-17807.745 grad(E)=0.699 E(BOND)=572.006 E(ANGL)=256.315 | | E(DIHE)=2253.317 E(IMPR)=68.114 E(VDW )=1669.479 E(ELEC)=-22656.333 | | E(HARM)=0.000 E(CDIH)=1.839 E(NCS )=0.000 E(NOE )=27.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-17807.892 grad(E)=0.897 E(BOND)=572.282 E(ANGL)=256.432 | | E(DIHE)=2253.384 E(IMPR)=68.199 E(VDW )=1670.177 E(ELEC)=-22657.738 | | E(HARM)=0.000 E(CDIH)=1.853 E(NCS )=0.000 E(NOE )=27.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-17809.475 grad(E)=1.377 E(BOND)=572.148 E(ANGL)=257.041 | | E(DIHE)=2253.492 E(IMPR)=68.062 E(VDW )=1673.088 E(ELEC)=-22662.703 | | E(HARM)=0.000 E(CDIH)=1.908 E(NCS )=0.000 E(NOE )=27.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-17809.552 grad(E)=1.122 E(BOND)=572.094 E(ANGL)=256.881 | | E(DIHE)=2253.470 E(IMPR)=67.874 E(VDW )=1672.563 E(ELEC)=-22661.825 | | E(HARM)=0.000 E(CDIH)=1.898 E(NCS )=0.000 E(NOE )=27.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-17810.889 grad(E)=1.054 E(BOND)=571.897 E(ANGL)=257.245 | | E(DIHE)=2253.474 E(IMPR)=67.589 E(VDW )=1675.022 E(ELEC)=-22665.487 | | E(HARM)=0.000 E(CDIH)=1.918 E(NCS )=0.000 E(NOE )=27.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-17810.941 grad(E)=0.865 E(BOND)=571.878 E(ANGL)=257.153 | | E(DIHE)=2253.471 E(IMPR)=67.458 E(VDW )=1674.615 E(ELEC)=-22664.892 | | E(HARM)=0.000 E(CDIH)=1.914 E(NCS )=0.000 E(NOE )=27.460 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17812.219 grad(E)=0.620 E(BOND)=571.410 E(ANGL)=256.949 | | E(DIHE)=2253.454 E(IMPR)=67.216 E(VDW )=1675.760 E(ELEC)=-22666.333 | | E(HARM)=0.000 E(CDIH)=1.901 E(NCS )=0.000 E(NOE )=27.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0002 ----------------------- | Etotal =-17812.735 grad(E)=0.886 E(BOND)=571.143 E(ANGL)=256.895 | | E(DIHE)=2253.442 E(IMPR)=67.393 E(VDW )=1677.116 E(ELEC)=-22667.994 | | E(HARM)=0.000 E(CDIH)=1.889 E(NCS )=0.000 E(NOE )=27.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-17813.694 grad(E)=1.417 E(BOND)=570.722 E(ANGL)=256.690 | | E(DIHE)=2253.395 E(IMPR)=68.073 E(VDW )=1679.740 E(ELEC)=-22671.477 | | E(HARM)=0.000 E(CDIH)=1.854 E(NCS )=0.000 E(NOE )=27.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-17813.959 grad(E)=0.927 E(BOND)=570.753 E(ANGL)=256.690 | | E(DIHE)=2253.406 E(IMPR)=67.476 E(VDW )=1678.894 E(ELEC)=-22670.373 | | E(HARM)=0.000 E(CDIH)=1.864 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 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-17815.345 grad(E)=0.697 E(BOND)=570.605 E(ANGL)=256.566 | | E(DIHE)=2253.233 E(IMPR)=67.506 E(VDW )=1680.752 E(ELEC)=-22673.160 | | E(HARM)=0.000 E(CDIH)=1.855 E(NCS )=0.000 E(NOE )=27.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-17815.369 grad(E)=0.790 E(BOND)=570.628 E(ANGL)=256.578 | | E(DIHE)=2253.208 E(IMPR)=67.611 E(VDW )=1681.038 E(ELEC)=-22673.582 | | E(HARM)=0.000 E(CDIH)=1.855 E(NCS )=0.000 E(NOE )=27.295 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17816.477 grad(E)=0.775 E(BOND)=570.729 E(ANGL)=256.584 | | E(DIHE)=2253.100 E(IMPR)=67.724 E(VDW )=1682.601 E(ELEC)=-22676.356 | | E(HARM)=0.000 E(CDIH)=1.843 E(NCS )=0.000 E(NOE )=27.297 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-17816.487 grad(E)=0.848 E(BOND)=570.761 E(ANGL)=256.598 | | E(DIHE)=2253.091 E(IMPR)=67.798 E(VDW )=1682.760 E(ELEC)=-22676.633 | | E(HARM)=0.000 E(CDIH)=1.842 E(NCS )=0.000 E(NOE )=27.297 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-17817.641 grad(E)=0.759 E(BOND)=570.994 E(ANGL)=256.481 | | E(DIHE)=2253.167 E(IMPR)=67.750 E(VDW )=1684.432 E(ELEC)=-22679.608 | | E(HARM)=0.000 E(CDIH)=1.828 E(NCS )=0.000 E(NOE )=27.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-17817.642 grad(E)=0.784 E(BOND)=571.011 E(ANGL)=256.482 | | E(DIHE)=2253.170 E(IMPR)=67.771 E(VDW )=1684.490 E(ELEC)=-22679.710 | | E(HARM)=0.000 E(CDIH)=1.827 E(NCS )=0.000 E(NOE )=27.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17818.948 grad(E)=0.580 E(BOND)=571.030 E(ANGL)=256.219 | | E(DIHE)=2253.097 E(IMPR)=67.566 E(VDW )=1685.989 E(ELEC)=-22681.994 | | E(HARM)=0.000 E(CDIH)=1.811 E(NCS )=0.000 E(NOE )=27.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-17819.110 grad(E)=0.772 E(BOND)=571.167 E(ANGL)=256.177 | | E(DIHE)=2253.070 E(IMPR)=67.706 E(VDW )=1686.747 E(ELEC)=-22683.123 | | E(HARM)=0.000 E(CDIH)=1.804 E(NCS )=0.000 E(NOE )=27.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-17820.613 grad(E)=0.761 E(BOND)=571.553 E(ANGL)=256.184 | | E(DIHE)=2253.233 E(IMPR)=67.260 E(VDW )=1688.953 E(ELEC)=-22686.986 | | E(HARM)=0.000 E(CDIH)=1.829 E(NCS )=0.000 E(NOE )=27.361 | | 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= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-17820.618 grad(E)=0.808 E(BOND)=571.606 E(ANGL)=256.204 | | E(DIHE)=2253.245 E(IMPR)=67.271 E(VDW )=1689.101 E(ELEC)=-22687.238 | | E(HARM)=0.000 E(CDIH)=1.831 E(NCS )=0.000 E(NOE )=27.363 | | 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= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-17821.175 grad(E)=1.470 E(BOND)=572.664 E(ANGL)=256.223 | | E(DIHE)=2253.400 E(IMPR)=67.909 E(VDW )=1691.381 E(ELEC)=-22692.017 | | E(HARM)=0.000 E(CDIH)=1.886 E(NCS )=0.000 E(NOE )=27.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-17821.544 grad(E)=0.841 E(BOND)=572.154 E(ANGL)=256.144 | | E(DIHE)=2253.338 E(IMPR)=67.268 E(VDW )=1690.487 E(ELEC)=-22690.171 | | E(HARM)=0.000 E(CDIH)=1.864 E(NCS )=0.000 E(NOE )=27.372 | | 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= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17822.728 grad(E)=0.568 E(BOND)=572.950 E(ANGL)=256.182 | | E(DIHE)=2253.269 E(IMPR)=67.233 E(VDW )=1691.856 E(ELEC)=-22693.473 | | E(HARM)=0.000 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=27.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-17822.828 grad(E)=0.708 E(BOND)=573.378 E(ANGL)=256.265 | | E(DIHE)=2253.246 E(IMPR)=67.371 E(VDW )=1692.399 E(ELEC)=-22694.754 | | E(HARM)=0.000 E(CDIH)=1.882 E(NCS )=0.000 E(NOE )=27.385 | | 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= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-17823.689 grad(E)=0.914 E(BOND)=573.618 E(ANGL)=255.949 | | E(DIHE)=2253.153 E(IMPR)=67.773 E(VDW )=1693.669 E(ELEC)=-22697.091 | | E(HARM)=0.000 E(CDIH)=1.856 E(NCS )=0.000 E(NOE )=27.385 | | 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= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-17823.693 grad(E)=0.850 E(BOND)=573.590 E(ANGL)=255.963 | | E(DIHE)=2253.159 E(IMPR)=67.703 E(VDW )=1693.580 E(ELEC)=-22696.931 | | E(HARM)=0.000 E(CDIH)=1.858 E(NCS )=0.000 E(NOE )=27.385 | | 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-17824.707 grad(E)=0.617 E(BOND)=573.537 E(ANGL)=255.622 | | E(DIHE)=2253.102 E(IMPR)=67.652 E(VDW )=1694.728 E(ELEC)=-22698.578 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=27.387 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-17824.737 grad(E)=0.723 E(BOND)=573.573 E(ANGL)=255.581 | | E(DIHE)=2253.091 E(IMPR)=67.735 E(VDW )=1694.968 E(ELEC)=-22698.916 | | E(HARM)=0.000 E(CDIH)=1.842 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 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17825.714 grad(E)=0.622 E(BOND)=573.266 E(ANGL)=255.553 | | E(DIHE)=2253.026 E(IMPR)=67.590 E(VDW )=1695.941 E(ELEC)=-22700.358 | | E(HARM)=0.000 E(CDIH)=1.869 E(NCS )=0.000 E(NOE )=27.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-17825.815 grad(E)=0.835 E(BOND)=573.197 E(ANGL)=255.588 | | E(DIHE)=2253.001 E(IMPR)=67.725 E(VDW )=1696.377 E(ELEC)=-22700.991 | | E(HARM)=0.000 E(CDIH)=1.881 E(NCS )=0.000 E(NOE )=27.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-17826.872 grad(E)=0.737 E(BOND)=572.986 E(ANGL)=255.909 | | E(DIHE)=2252.943 E(IMPR)=67.660 E(VDW )=1697.802 E(ELEC)=-22703.535 | | E(HARM)=0.000 E(CDIH)=1.917 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 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-17826.872 grad(E)=0.722 E(BOND)=572.986 E(ANGL)=255.899 | | E(DIHE)=2252.944 E(IMPR)=67.649 E(VDW )=1697.773 E(ELEC)=-22703.485 | | E(HARM)=0.000 E(CDIH)=1.916 E(NCS )=0.000 E(NOE )=27.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17827.879 grad(E)=0.516 E(BOND)=572.849 E(ANGL)=256.139 | | E(DIHE)=2253.078 E(IMPR)=67.301 E(VDW )=1698.777 E(ELEC)=-22705.414 | | E(HARM)=0.000 E(CDIH)=1.893 E(NCS )=0.000 E(NOE )=27.499 | | 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= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-17827.956 grad(E)=0.651 E(BOND)=572.874 E(ANGL)=256.273 | | E(DIHE)=2253.131 E(IMPR)=67.326 E(VDW )=1699.146 E(ELEC)=-22706.109 | | E(HARM)=0.000 E(CDIH)=1.885 E(NCS )=0.000 E(NOE )=27.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-17828.863 grad(E)=0.701 E(BOND)=572.632 E(ANGL)=256.094 | | E(DIHE)=2253.221 E(IMPR)=67.324 E(VDW )=1700.260 E(ELEC)=-22707.842 | | E(HARM)=0.000 E(CDIH)=1.853 E(NCS )=0.000 E(NOE )=27.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-17828.865 grad(E)=0.731 E(BOND)=572.632 E(ANGL)=256.093 | | E(DIHE)=2253.225 E(IMPR)=67.344 E(VDW )=1700.312 E(ELEC)=-22707.920 | | E(HARM)=0.000 E(CDIH)=1.851 E(NCS )=0.000 E(NOE )=27.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-17829.428 grad(E)=0.953 E(BOND)=572.356 E(ANGL)=255.863 | | E(DIHE)=2253.275 E(IMPR)=67.588 E(VDW )=1701.506 E(ELEC)=-22709.548 | | E(HARM)=0.000 E(CDIH)=1.864 E(NCS )=0.000 E(NOE )=27.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-17829.523 grad(E)=0.662 E(BOND)=572.395 E(ANGL)=255.900 | | E(DIHE)=2253.260 E(IMPR)=67.340 E(VDW )=1701.173 E(ELEC)=-22709.100 | | E(HARM)=0.000 E(CDIH)=1.860 E(NCS )=0.000 E(NOE )=27.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17830.345 grad(E)=0.463 E(BOND)=572.178 E(ANGL)=255.664 | | E(DIHE)=2253.316 E(IMPR)=67.212 E(VDW )=1701.895 E(ELEC)=-22710.168 | | E(HARM)=0.000 E(CDIH)=1.887 E(NCS )=0.000 E(NOE )=27.671 | | 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= 108 ------ stepsize= 0.0002 ----------------------- | Etotal =-17830.667 grad(E)=0.636 E(BOND)=572.170 E(ANGL)=255.527 | | E(DIHE)=2253.386 E(IMPR)=67.272 E(VDW )=1702.726 E(ELEC)=-22711.368 | | E(HARM)=0.000 E(CDIH)=1.923 E(NCS )=0.000 E(NOE )=27.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0004 ----------------------- | Etotal =-17831.576 grad(E)=0.878 E(BOND)=572.686 E(ANGL)=255.785 | | E(DIHE)=2253.457 E(IMPR)=67.435 E(VDW )=1704.118 E(ELEC)=-22714.620 | | E(HARM)=0.000 E(CDIH)=1.870 E(NCS )=0.000 E(NOE )=27.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-17831.593 grad(E)=0.770 E(BOND)=572.595 E(ANGL)=255.734 | | E(DIHE)=2253.448 E(IMPR)=67.344 E(VDW )=1703.948 E(ELEC)=-22714.231 | | E(HARM)=0.000 E(CDIH)=1.876 E(NCS )=0.000 E(NOE )=27.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-17832.481 grad(E)=0.675 E(BOND)=573.303 E(ANGL)=256.099 | | E(DIHE)=2253.612 E(IMPR)=67.075 E(VDW )=1705.178 E(ELEC)=-22717.257 | | E(HARM)=0.000 E(CDIH)=1.840 E(NCS )=0.000 E(NOE )=27.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-17832.482 grad(E)=0.648 E(BOND)=573.266 E(ANGL)=256.079 | | E(DIHE)=2253.605 E(IMPR)=67.065 E(VDW )=1705.129 E(ELEC)=-22717.136 | | E(HARM)=0.000 E(CDIH)=1.841 E(NCS )=0.000 E(NOE )=27.669 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17833.326 grad(E)=0.530 E(BOND)=573.423 E(ANGL)=255.975 | | E(DIHE)=2253.575 E(IMPR)=66.936 E(VDW )=1705.984 E(ELEC)=-22718.733 | | E(HARM)=0.000 E(CDIH)=1.874 E(NCS )=0.000 E(NOE )=27.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-17833.449 grad(E)=0.735 E(BOND)=573.601 E(ANGL)=255.978 | | E(DIHE)=2253.561 E(IMPR)=67.039 E(VDW )=1706.467 E(ELEC)=-22719.616 | | E(HARM)=0.000 E(CDIH)=1.894 E(NCS )=0.000 E(NOE )=27.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-17834.039 grad(E)=1.053 E(BOND)=573.768 E(ANGL)=255.625 | | E(DIHE)=2253.658 E(IMPR)=67.269 E(VDW )=1707.864 E(ELEC)=-22721.749 | | E(HARM)=0.000 E(CDIH)=1.960 E(NCS )=0.000 E(NOE )=27.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-17834.145 grad(E)=0.728 E(BOND)=573.675 E(ANGL)=255.690 | | E(DIHE)=2253.629 E(IMPR)=67.021 E(VDW )=1707.468 E(ELEC)=-22721.153 | | E(HARM)=0.000 E(CDIH)=1.940 E(NCS )=0.000 E(NOE )=27.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-17834.952 grad(E)=0.523 E(BOND)=573.765 E(ANGL)=255.295 | | E(DIHE)=2253.827 E(IMPR)=67.007 E(VDW )=1708.505 E(ELEC)=-22722.823 | | E(HARM)=0.000 E(CDIH)=1.946 E(NCS )=0.000 E(NOE )=27.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-17834.994 grad(E)=0.632 E(BOND)=573.833 E(ANGL)=255.211 | | E(DIHE)=2253.884 E(IMPR)=67.110 E(VDW )=1708.802 E(ELEC)=-22723.294 | | E(HARM)=0.000 E(CDIH)=1.949 E(NCS )=0.000 E(NOE )=27.511 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-17835.846 grad(E)=0.499 E(BOND)=574.063 E(ANGL)=254.993 | | E(DIHE)=2253.957 E(IMPR)=67.183 E(VDW )=1709.881 E(ELEC)=-22725.293 | | E(HARM)=0.000 E(CDIH)=1.923 E(NCS )=0.000 E(NOE )=27.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-17835.937 grad(E)=0.662 E(BOND)=574.252 E(ANGL)=254.951 | | E(DIHE)=2253.992 E(IMPR)=67.351 E(VDW )=1710.373 E(ELEC)=-22726.189 | | E(HARM)=0.000 E(CDIH)=1.914 E(NCS )=0.000 E(NOE )=27.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-17836.516 grad(E)=1.045 E(BOND)=574.357 E(ANGL)=254.938 | | E(DIHE)=2254.020 E(IMPR)=67.846 E(VDW )=1711.943 E(ELEC)=-22728.919 | | E(HARM)=0.000 E(CDIH)=1.948 E(NCS )=0.000 E(NOE )=27.351 | | 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= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-17836.618 grad(E)=0.731 E(BOND)=574.285 E(ANGL)=254.910 | | E(DIHE)=2254.011 E(IMPR)=67.529 E(VDW )=1711.502 E(ELEC)=-22728.161 | | E(HARM)=0.000 E(CDIH)=1.938 E(NCS )=0.000 E(NOE )=27.370 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17837.473 grad(E)=0.468 E(BOND)=574.052 E(ANGL)=255.136 | | E(DIHE)=2254.104 E(IMPR)=67.198 E(VDW )=1712.605 E(ELEC)=-22729.888 | | E(HARM)=0.000 E(CDIH)=1.977 E(NCS )=0.000 E(NOE )=27.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-17837.533 grad(E)=0.567 E(BOND)=574.040 E(ANGL)=255.264 | | E(DIHE)=2254.138 E(IMPR)=67.189 E(VDW )=1712.991 E(ELEC)=-22730.482 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=27.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17838.287 grad(E)=0.455 E(BOND)=573.459 E(ANGL)=255.303 | | E(DIHE)=2254.197 E(IMPR)=67.060 E(VDW )=1713.804 E(ELEC)=-22731.410 | | E(HARM)=0.000 E(CDIH)=1.957 E(NCS )=0.000 E(NOE )=27.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-17838.385 grad(E)=0.622 E(BOND)=573.246 E(ANGL)=255.379 | | E(DIHE)=2254.231 E(IMPR)=67.126 E(VDW )=1714.229 E(ELEC)=-22731.885 | | E(HARM)=0.000 E(CDIH)=1.940 E(NCS )=0.000 E(NOE )=27.349 | | 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= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-17838.852 grad(E)=0.973 E(BOND)=573.141 E(ANGL)=255.706 | | E(DIHE)=2254.188 E(IMPR)=67.476 E(VDW )=1715.428 E(ELEC)=-22734.056 | | E(HARM)=0.000 E(CDIH)=1.893 E(NCS )=0.000 E(NOE )=27.372 | | 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= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-17838.972 grad(E)=0.646 E(BOND)=573.125 E(ANGL)=255.572 | | E(DIHE)=2254.200 E(IMPR)=67.190 E(VDW )=1715.051 E(ELEC)=-22733.381 | | E(HARM)=0.000 E(CDIH)=1.907 E(NCS )=0.000 E(NOE )=27.364 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17839.649 grad(E)=0.527 E(BOND)=573.362 E(ANGL)=255.816 | | E(DIHE)=2254.217 E(IMPR)=67.102 E(VDW )=1715.878 E(ELEC)=-22735.318 | | E(HARM)=0.000 E(CDIH)=1.913 E(NCS )=0.000 E(NOE )=27.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-17839.666 grad(E)=0.611 E(BOND)=573.430 E(ANGL)=255.877 | | E(DIHE)=2254.222 E(IMPR)=67.149 E(VDW )=1716.031 E(ELEC)=-22735.672 | | E(HARM)=0.000 E(CDIH)=1.915 E(NCS )=0.000 E(NOE )=27.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17840.329 grad(E)=0.613 E(BOND)=573.735 E(ANGL)=255.973 | | E(DIHE)=2254.215 E(IMPR)=67.157 E(VDW )=1717.001 E(ELEC)=-22737.774 | | E(HARM)=0.000 E(CDIH)=1.954 E(NCS )=0.000 E(NOE )=27.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-17840.333 grad(E)=0.660 E(BOND)=573.771 E(ANGL)=255.989 | | E(DIHE)=2254.215 E(IMPR)=67.187 E(VDW )=1717.080 E(ELEC)=-22737.944 | | E(HARM)=0.000 E(CDIH)=1.958 E(NCS )=0.000 E(NOE )=27.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17840.962 grad(E)=0.652 E(BOND)=573.965 E(ANGL)=255.884 | | E(DIHE)=2254.205 E(IMPR)=67.325 E(VDW )=1718.197 E(ELEC)=-22739.967 | | E(HARM)=0.000 E(CDIH)=1.967 E(NCS )=0.000 E(NOE )=27.461 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-17840.964 grad(E)=0.617 E(BOND)=573.948 E(ANGL)=255.885 | | E(DIHE)=2254.206 E(IMPR)=67.295 E(VDW )=1718.137 E(ELEC)=-22739.860 | | E(HARM)=0.000 E(CDIH)=1.967 E(NCS )=0.000 E(NOE )=27.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17841.635 grad(E)=0.516 E(BOND)=573.923 E(ANGL)=255.600 | | E(DIHE)=2254.346 E(IMPR)=67.245 E(VDW )=1719.027 E(ELEC)=-22741.226 | | E(HARM)=0.000 E(CDIH)=1.931 E(NCS )=0.000 E(NOE )=27.519 | | 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= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-17841.667 grad(E)=0.631 E(BOND)=573.954 E(ANGL)=255.549 | | E(DIHE)=2254.386 E(IMPR)=67.310 E(VDW )=1719.274 E(ELEC)=-22741.599 | | E(HARM)=0.000 E(CDIH)=1.922 E(NCS )=0.000 E(NOE )=27.535 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-17842.155 grad(E)=0.845 E(BOND)=574.075 E(ANGL)=255.319 | | E(DIHE)=2254.579 E(IMPR)=67.437 E(VDW )=1720.359 E(ELEC)=-22743.431 | | E(HARM)=0.000 E(CDIH)=1.896 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 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-17842.206 grad(E)=0.628 E(BOND)=574.018 E(ANGL)=255.354 | | E(DIHE)=2254.533 E(IMPR)=67.294 E(VDW )=1720.102 E(ELEC)=-22743.002 | | E(HARM)=0.000 E(CDIH)=1.902 E(NCS )=0.000 E(NOE )=27.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17842.875 grad(E)=0.412 E(BOND)=574.303 E(ANGL)=255.375 | | E(DIHE)=2254.554 E(IMPR)=67.240 E(VDW )=1720.938 E(ELEC)=-22744.821 | | E(HARM)=0.000 E(CDIH)=1.900 E(NCS )=0.000 E(NOE )=27.636 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-17842.955 grad(E)=0.513 E(BOND)=574.515 E(ANGL)=255.435 | | E(DIHE)=2254.567 E(IMPR)=67.323 E(VDW )=1721.352 E(ELEC)=-22745.707 | | E(HARM)=0.000 E(CDIH)=1.902 E(NCS )=0.000 E(NOE )=27.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-17843.600 grad(E)=0.434 E(BOND)=574.840 E(ANGL)=255.603 | | E(DIHE)=2254.625 E(IMPR)=67.234 E(VDW )=1722.205 E(ELEC)=-22747.668 | | E(HARM)=0.000 E(CDIH)=1.894 E(NCS )=0.000 E(NOE )=27.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-17843.652 grad(E)=0.558 E(BOND)=575.023 E(ANGL)=255.702 | | E(DIHE)=2254.648 E(IMPR)=67.284 E(VDW )=1722.526 E(ELEC)=-22748.398 | | E(HARM)=0.000 E(CDIH)=1.892 E(NCS )=0.000 E(NOE )=27.672 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-17844.053 grad(E)=0.877 E(BOND)=575.101 E(ANGL)=255.553 | | E(DIHE)=2254.700 E(IMPR)=67.465 E(VDW )=1723.689 E(ELEC)=-22750.110 | | E(HARM)=0.000 E(CDIH)=1.874 E(NCS )=0.000 E(NOE )=27.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-17844.141 grad(E)=0.593 E(BOND)=575.041 E(ANGL)=255.571 | | E(DIHE)=2254.683 E(IMPR)=67.273 E(VDW )=1723.340 E(ELEC)=-22749.602 | | E(HARM)=0.000 E(CDIH)=1.879 E(NCS )=0.000 E(NOE )=27.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17844.763 grad(E)=0.424 E(BOND)=574.826 E(ANGL)=255.413 | | E(DIHE)=2254.700 E(IMPR)=67.057 E(VDW )=1724.177 E(ELEC)=-22750.474 | | E(HARM)=0.000 E(CDIH)=1.866 E(NCS )=0.000 E(NOE )=27.672 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-17844.813 grad(E)=0.522 E(BOND)=574.800 E(ANGL)=255.393 | | E(DIHE)=2254.707 E(IMPR)=67.058 E(VDW )=1724.493 E(ELEC)=-22750.797 | | E(HARM)=0.000 E(CDIH)=1.862 E(NCS )=0.000 E(NOE )=27.671 | | 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= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-17845.312 grad(E)=0.697 E(BOND)=574.524 E(ANGL)=255.483 | | E(DIHE)=2254.710 E(IMPR)=67.006 E(VDW )=1725.298 E(ELEC)=-22751.873 | | E(HARM)=0.000 E(CDIH)=1.892 E(NCS )=0.000 E(NOE )=27.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-17845.316 grad(E)=0.636 E(BOND)=574.538 E(ANGL)=255.469 | | E(DIHE)=2254.710 E(IMPR)=66.980 E(VDW )=1725.229 E(ELEC)=-22751.782 | | E(HARM)=0.000 E(CDIH)=1.889 E(NCS )=0.000 E(NOE )=27.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17845.888 grad(E)=0.455 E(BOND)=574.454 E(ANGL)=255.845 | | E(DIHE)=2254.632 E(IMPR)=66.718 E(VDW )=1725.958 E(ELEC)=-22753.026 | | E(HARM)=0.000 E(CDIH)=1.911 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 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-17845.898 grad(E)=0.512 E(BOND)=574.460 E(ANGL)=255.916 | | E(DIHE)=2254.620 E(IMPR)=66.720 E(VDW )=1726.074 E(ELEC)=-22753.220 | | E(HARM)=0.000 E(CDIH)=1.914 E(NCS )=0.000 E(NOE )=27.617 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17846.393 grad(E)=0.462 E(BOND)=574.402 E(ANGL)=256.066 | | E(DIHE)=2254.556 E(IMPR)=66.720 E(VDW )=1726.606 E(ELEC)=-22754.225 | | E(HARM)=0.000 E(CDIH)=1.889 E(NCS )=0.000 E(NOE )=27.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-17846.443 grad(E)=0.618 E(BOND)=574.416 E(ANGL)=256.154 | | E(DIHE)=2254.530 E(IMPR)=66.815 E(VDW )=1726.842 E(ELEC)=-22754.663 | | E(HARM)=0.000 E(CDIH)=1.879 E(NCS )=0.000 E(NOE )=27.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 653388 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-17846.863 grad(E)=0.672 E(BOND)=574.488 E(ANGL)=256.082 | | E(DIHE)=2254.511 E(IMPR)=66.966 E(VDW )=1727.574 E(ELEC)=-22755.902 | | E(HARM)=0.000 E(CDIH)=1.861 E(NCS )=0.000 E(NOE )=27.558 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-17846.886 grad(E)=0.539 E(BOND)=574.455 E(ANGL)=256.084 | | E(DIHE)=2254.514 E(IMPR)=66.870 E(VDW )=1727.436 E(ELEC)=-22755.671 | | E(HARM)=0.000 E(CDIH)=1.864 E(NCS )=0.000 E(NOE )=27.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17847.362 grad(E)=0.380 E(BOND)=574.431 E(ANGL)=255.786 | | E(DIHE)=2254.551 E(IMPR)=66.800 E(VDW )=1727.816 E(ELEC)=-22756.183 | | E(HARM)=0.000 E(CDIH)=1.887 E(NCS )=0.000 E(NOE )=27.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-17847.464 grad(E)=0.512 E(BOND)=574.474 E(ANGL)=255.608 | | E(DIHE)=2254.582 E(IMPR)=66.883 E(VDW )=1728.095 E(ELEC)=-22756.551 | | E(HARM)=0.000 E(CDIH)=1.905 E(NCS )=0.000 E(NOE )=27.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-17848.037 grad(E)=0.493 E(BOND)=574.598 E(ANGL)=255.229 | | E(DIHE)=2254.631 E(IMPR)=66.868 E(VDW )=1728.633 E(ELEC)=-22757.468 | | E(HARM)=0.000 E(CDIH)=1.945 E(NCS )=0.000 E(NOE )=27.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-17848.045 grad(E)=0.550 E(BOND)=574.633 E(ANGL)=255.192 | | E(DIHE)=2254.638 E(IMPR)=66.899 E(VDW )=1728.704 E(ELEC)=-22757.585 | | E(HARM)=0.000 E(CDIH)=1.950 E(NCS )=0.000 E(NOE )=27.525 | | 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= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-17848.364 grad(E)=0.815 E(BOND)=575.037 E(ANGL)=255.253 | | E(DIHE)=2254.732 E(IMPR)=66.997 E(VDW )=1729.257 E(ELEC)=-22759.087 | | E(HARM)=0.000 E(CDIH)=1.924 E(NCS )=0.000 E(NOE )=27.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-17848.445 grad(E)=0.540 E(BOND)=574.883 E(ANGL)=255.216 | | E(DIHE)=2254.702 E(IMPR)=66.839 E(VDW )=1729.083 E(ELEC)=-22758.622 | | E(HARM)=0.000 E(CDIH)=1.932 E(NCS )=0.000 E(NOE )=27.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17848.935 grad(E)=0.375 E(BOND)=575.212 E(ANGL)=255.371 | | E(DIHE)=2254.758 E(IMPR)=66.703 E(VDW )=1729.412 E(ELEC)=-22759.798 | | E(HARM)=0.000 E(CDIH)=1.885 E(NCS )=0.000 E(NOE )=27.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-17848.984 grad(E)=0.470 E(BOND)=575.403 E(ANGL)=255.466 | | E(DIHE)=2254.784 E(IMPR)=66.720 E(VDW )=1729.557 E(ELEC)=-22760.303 | | E(HARM)=0.000 E(CDIH)=1.866 E(NCS )=0.000 E(NOE )=27.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-17849.453 grad(E)=0.485 E(BOND)=575.503 E(ANGL)=255.292 | | E(DIHE)=2254.753 E(IMPR)=66.758 E(VDW )=1729.883 E(ELEC)=-22761.027 | | E(HARM)=0.000 E(CDIH)=1.871 E(NCS )=0.000 E(NOE )=27.515 | | 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= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-17849.463 grad(E)=0.557 E(BOND)=575.537 E(ANGL)=255.273 | | E(DIHE)=2254.748 E(IMPR)=66.803 E(VDW )=1729.938 E(ELEC)=-22761.148 | | E(HARM)=0.000 E(CDIH)=1.872 E(NCS )=0.000 E(NOE )=27.514 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17849.892 grad(E)=0.533 E(BOND)=575.457 E(ANGL)=254.985 | | E(DIHE)=2254.825 E(IMPR)=66.758 E(VDW )=1730.280 E(ELEC)=-22761.605 | | E(HARM)=0.000 E(CDIH)=1.901 E(NCS )=0.000 E(NOE )=27.506 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-17849.897 grad(E)=0.483 E(BOND)=575.455 E(ANGL)=255.006 | | E(DIHE)=2254.818 E(IMPR)=66.734 E(VDW )=1730.247 E(ELEC)=-22761.562 | | E(HARM)=0.000 E(CDIH)=1.898 E(NCS )=0.000 E(NOE )=27.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17850.361 grad(E)=0.361 E(BOND)=575.177 E(ANGL)=254.917 | | E(DIHE)=2254.849 E(IMPR)=66.642 E(VDW )=1730.416 E(ELEC)=-22761.760 | | E(HARM)=0.000 E(CDIH)=1.887 E(NCS )=0.000 E(NOE )=27.511 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0002 ----------------------- | Etotal =-17850.464 grad(E)=0.499 E(BOND)=575.047 E(ANGL)=254.895 | | E(DIHE)=2254.874 E(IMPR)=66.682 E(VDW )=1730.547 E(ELEC)=-22761.906 | | E(HARM)=0.000 E(CDIH)=1.882 E(NCS )=0.000 E(NOE )=27.515 | | 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= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-17850.693 grad(E)=0.930 E(BOND)=574.934 E(ANGL)=255.053 | | E(DIHE)=2254.820 E(IMPR)=66.957 E(VDW )=1730.839 E(ELEC)=-22762.696 | | E(HARM)=0.000 E(CDIH)=1.863 E(NCS )=0.000 E(NOE )=27.537 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-17850.819 grad(E)=0.554 E(BOND)=574.942 E(ANGL)=254.971 | | E(DIHE)=2254.840 E(IMPR)=66.705 E(VDW )=1730.727 E(ELEC)=-22762.402 | | E(HARM)=0.000 E(CDIH)=1.870 E(NCS )=0.000 E(NOE )=27.528 | | 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 =-17851.229 grad(E)=0.414 E(BOND)=574.985 E(ANGL)=255.154 | | E(DIHE)=2254.806 E(IMPR)=66.657 E(VDW )=1730.910 E(ELEC)=-22763.149 | | E(HARM)=0.000 E(CDIH)=1.863 E(NCS )=0.000 E(NOE )=27.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-17851.238 grad(E)=0.469 E(BOND)=575.008 E(ANGL)=255.197 | | E(DIHE)=2254.800 E(IMPR)=66.685 E(VDW )=1730.944 E(ELEC)=-22763.283 | | E(HARM)=0.000 E(CDIH)=1.862 E(NCS )=0.000 E(NOE )=27.548 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17851.648 grad(E)=0.384 E(BOND)=574.876 E(ANGL)=255.207 | | E(DIHE)=2254.843 E(IMPR)=66.585 E(VDW )=1731.074 E(ELEC)=-22763.664 | | E(HARM)=0.000 E(CDIH)=1.881 E(NCS )=0.000 E(NOE )=27.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-17851.692 grad(E)=0.506 E(BOND)=574.849 E(ANGL)=255.233 | | E(DIHE)=2254.865 E(IMPR)=66.620 E(VDW )=1731.135 E(ELEC)=-22763.836 | | E(HARM)=0.000 E(CDIH)=1.891 E(NCS )=0.000 E(NOE )=27.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-17852.046 grad(E)=0.641 E(BOND)=574.502 E(ANGL)=255.025 | | E(DIHE)=2254.885 E(IMPR)=66.733 E(VDW )=1731.337 E(ELEC)=-22763.972 | | E(HARM)=0.000 E(CDIH)=1.906 E(NCS )=0.000 E(NOE )=27.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-17852.064 grad(E)=0.519 E(BOND)=574.549 E(ANGL)=255.052 | | E(DIHE)=2254.881 E(IMPR)=66.659 E(VDW )=1731.300 E(ELEC)=-22763.948 | | E(HARM)=0.000 E(CDIH)=1.903 E(NCS )=0.000 E(NOE )=27.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17852.487 grad(E)=0.376 E(BOND)=574.378 E(ANGL)=254.988 | | E(DIHE)=2254.831 E(IMPR)=66.594 E(VDW )=1731.472 E(ELEC)=-22764.159 | | E(HARM)=0.000 E(CDIH)=1.887 E(NCS )=0.000 E(NOE )=27.521 | | 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= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-17852.502 grad(E)=0.433 E(BOND)=574.362 E(ANGL)=254.987 | | E(DIHE)=2254.821 E(IMPR)=66.620 E(VDW )=1731.513 E(ELEC)=-22764.206 | | E(HARM)=0.000 E(CDIH)=1.883 E(NCS )=0.000 E(NOE )=27.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17852.883 grad(E)=0.432 E(BOND)=574.541 E(ANGL)=255.136 | | E(DIHE)=2254.712 E(IMPR)=66.666 E(VDW )=1731.655 E(ELEC)=-22764.975 | | E(HARM)=0.000 E(CDIH)=1.871 E(NCS )=0.000 E(NOE )=27.511 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-17852.899 grad(E)=0.525 E(BOND)=574.606 E(ANGL)=255.186 | | E(DIHE)=2254.685 E(IMPR)=66.726 E(VDW )=1731.692 E(ELEC)=-22765.172 | | E(HARM)=0.000 E(CDIH)=1.869 E(NCS )=0.000 E(NOE )=27.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17853.249 grad(E)=0.509 E(BOND)=574.934 E(ANGL)=255.488 | | E(DIHE)=2254.559 E(IMPR)=66.707 E(VDW )=1731.872 E(ELEC)=-22766.190 | | E(HARM)=0.000 E(CDIH)=1.870 E(NCS )=0.000 E(NOE )=27.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-17853.254 grad(E)=0.454 E(BOND)=574.892 E(ANGL)=255.451 | | E(DIHE)=2254.573 E(IMPR)=66.681 E(VDW )=1731.852 E(ELEC)=-22766.082 | | E(HARM)=0.000 E(CDIH)=1.870 E(NCS )=0.000 E(NOE )=27.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17853.588 grad(E)=0.393 E(BOND)=574.883 E(ANGL)=255.583 | | E(DIHE)=2254.561 E(IMPR)=66.568 E(VDW )=1731.966 E(ELEC)=-22766.533 | | E(HARM)=0.000 E(CDIH)=1.874 E(NCS )=0.000 E(NOE )=27.511 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-17853.624 grad(E)=0.520 E(BOND)=574.903 E(ANGL)=255.659 | | E(DIHE)=2254.557 E(IMPR)=66.587 E(VDW )=1732.020 E(ELEC)=-22766.737 | | E(HARM)=0.000 E(CDIH)=1.876 E(NCS )=0.000 E(NOE )=27.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17853.912 grad(E)=0.532 E(BOND)=574.849 E(ANGL)=255.694 | | E(DIHE)=2254.593 E(IMPR)=66.581 E(VDW )=1732.166 E(ELEC)=-22767.181 | | E(HARM)=0.000 E(CDIH)=1.869 E(NCS )=0.000 E(NOE )=27.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-17853.926 grad(E)=0.434 E(BOND)=574.847 E(ANGL)=255.679 | | E(DIHE)=2254.586 E(IMPR)=66.537 E(VDW )=1732.139 E(ELEC)=-22767.100 | | E(HARM)=0.000 E(CDIH)=1.870 E(NCS )=0.000 E(NOE )=27.516 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17854.253 grad(E)=0.319 E(BOND)=574.780 E(ANGL)=255.524 | | E(DIHE)=2254.600 E(IMPR)=66.520 E(VDW )=1732.184 E(ELEC)=-22767.238 | | E(HARM)=0.000 E(CDIH)=1.853 E(NCS )=0.000 E(NOE )=27.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0002 ----------------------- | Etotal =-17854.364 grad(E)=0.447 E(BOND)=574.774 E(ANGL)=255.403 | | E(DIHE)=2254.619 E(IMPR)=66.613 E(VDW )=1732.235 E(ELEC)=-22767.378 | | E(HARM)=0.000 E(CDIH)=1.836 E(NCS )=0.000 E(NOE )=27.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-17854.612 grad(E)=0.709 E(BOND)=575.066 E(ANGL)=255.326 | | E(DIHE)=2254.548 E(IMPR)=66.731 E(VDW )=1732.350 E(ELEC)=-22768.035 | | E(HARM)=0.000 E(CDIH)=1.827 E(NCS )=0.000 E(NOE )=27.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-17854.670 grad(E)=0.487 E(BOND)=574.953 E(ANGL)=255.334 | | E(DIHE)=2254.568 E(IMPR)=66.606 E(VDW )=1732.313 E(ELEC)=-22767.836 | | E(HARM)=0.000 E(CDIH)=1.830 E(NCS )=0.000 E(NOE )=27.562 | | 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= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-17854.999 grad(E)=0.410 E(BOND)=575.166 E(ANGL)=255.309 | | E(DIHE)=2254.537 E(IMPR)=66.605 E(VDW )=1732.389 E(ELEC)=-22768.447 | | E(HARM)=0.000 E(CDIH)=1.843 E(NCS )=0.000 E(NOE )=27.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-17855.001 grad(E)=0.441 E(BOND)=575.190 E(ANGL)=255.310 | | E(DIHE)=2254.535 E(IMPR)=66.621 E(VDW )=1732.396 E(ELEC)=-22768.500 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=27.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17855.343 grad(E)=0.350 E(BOND)=575.211 E(ANGL)=255.288 | | E(DIHE)=2254.603 E(IMPR)=66.542 E(VDW )=1732.428 E(ELEC)=-22768.900 | | E(HARM)=0.000 E(CDIH)=1.860 E(NCS )=0.000 E(NOE )=27.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-17855.377 grad(E)=0.448 E(BOND)=575.249 E(ANGL)=255.297 | | E(DIHE)=2254.634 E(IMPR)=66.569 E(VDW )=1732.444 E(ELEC)=-22769.073 | | E(HARM)=0.000 E(CDIH)=1.867 E(NCS )=0.000 E(NOE )=27.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-17855.592 grad(E)=0.692 E(BOND)=575.056 E(ANGL)=255.156 | | E(DIHE)=2254.649 E(IMPR)=66.683 E(VDW )=1732.462 E(ELEC)=-22769.110 | | E(HARM)=0.000 E(CDIH)=1.869 E(NCS )=0.000 E(NOE )=27.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-17855.640 grad(E)=0.478 E(BOND)=575.095 E(ANGL)=255.187 | | E(DIHE)=2254.644 E(IMPR)=66.569 E(VDW )=1732.455 E(ELEC)=-22769.099 | | E(HARM)=0.000 E(CDIH)=1.868 E(NCS )=0.000 E(NOE )=27.640 | | 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= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17855.961 grad(E)=0.345 E(BOND)=574.883 E(ANGL)=255.033 | | E(DIHE)=2254.543 E(IMPR)=66.615 E(VDW )=1732.459 E(ELEC)=-22768.989 | | E(HARM)=0.000 E(CDIH)=1.866 E(NCS )=0.000 E(NOE )=27.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-17855.977 grad(E)=0.415 E(BOND)=574.841 E(ANGL)=255.000 | | E(DIHE)=2254.516 E(IMPR)=66.669 E(VDW )=1732.462 E(ELEC)=-22768.958 | | E(HARM)=0.000 E(CDIH)=1.866 E(NCS )=0.000 E(NOE )=27.628 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17856.243 grad(E)=0.397 E(BOND)=574.822 E(ANGL)=254.996 | | E(DIHE)=2254.447 E(IMPR)=66.692 E(VDW )=1732.444 E(ELEC)=-22769.129 | | E(HARM)=0.000 E(CDIH)=1.871 E(NCS )=0.000 E(NOE )=27.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-17856.251 grad(E)=0.463 E(BOND)=574.828 E(ANGL)=255.002 | | E(DIHE)=2254.432 E(IMPR)=66.728 E(VDW )=1732.441 E(ELEC)=-22769.165 | | E(HARM)=0.000 E(CDIH)=1.872 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 | ------------------------------------------------------------------------------- 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. = 0.022, #(violat.> 0.5)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.5)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.5)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.5)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.4)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.4)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.3)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.3)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 117 ========== set-i-atoms 34 LEU HN set-j-atoms 34 LEU HG R= 4.102 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.212 E(NOE)= 2.243 ========== spectrum 1 restraint 583 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.348 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.238 E(NOE)= 2.826 NOEPRI: RMS diff. = 0.022, #(violat.> 0.2)= 2 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.2)= 2 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 2.00000 (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 8 ========== set-i-atoms 99 LYS HN set-j-atoms 99 LYS HA R= 2.813 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.163 E(NOE)= 1.326 ========== spectrum 1 restraint 11 ========== set-i-atoms 2 ALA HA set-j-atoms 3 GLU HN R= 2.712 NOE= 0.00 (- 0.00/+ 2.55) Delta= -0.162 E(NOE)= 1.312 ========== spectrum 1 restraint 22 ========== set-i-atoms 63 LYS HN set-j-atoms 63 LYS HB1 R= 3.560 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.170 E(NOE)= 1.438 ========== spectrum 1 restraint 29 ========== set-i-atoms 97 THR HN set-j-atoms 97 THR HB R= 3.475 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.145 E(NOE)= 1.052 ========== spectrum 1 restraint 77 ========== set-i-atoms 47 GLU HN set-j-atoms 47 GLU HA R= 2.846 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.136 E(NOE)= 0.927 ========== spectrum 1 restraint 84 ========== set-i-atoms 90 VAL HA set-j-atoms 91 ILE HB R= 4.088 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.138 E(NOE)= 0.958 ========== spectrum 1 restraint 117 ========== set-i-atoms 34 LEU HN set-j-atoms 34 LEU HG R= 4.102 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.212 E(NOE)= 2.243 ========== spectrum 1 restraint 230 ========== set-i-atoms 39 ILE HG21 39 ILE HG22 39 ILE HG23 set-j-atoms 52 THR HB R= 4.402 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.102 E(NOE)= 0.519 ========== spectrum 1 restraint 241 ========== set-i-atoms 36 GLU HA set-j-atoms 39 ILE HD11 39 ILE HD12 39 ILE HD13 R= 4.111 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.121 E(NOE)= 0.730 ========== spectrum 1 restraint 517 ========== set-i-atoms 19 ASP HN set-j-atoms 19 ASP HB2 R= 3.792 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.122 E(NOE)= 0.743 ========== spectrum 1 restraint 542 ========== set-i-atoms 38 VAL HB set-j-atoms 39 ILE HN R= 3.857 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.127 E(NOE)= 0.805 ========== spectrum 1 restraint 545 ========== set-i-atoms 82 ALA HN set-j-atoms 83 GLY HN R= 4.020 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.190 E(NOE)= 1.802 ========== spectrum 1 restraint 583 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.348 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.238 E(NOE)= 2.826 ========== spectrum 1 restraint 595 ========== set-i-atoms 75 ARG HN set-j-atoms 75 ARG HB1 R= 3.495 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.165 E(NOE)= 1.357 ========== spectrum 1 restraint 601 ========== set-i-atoms 26 PRO HB1 set-j-atoms 29 THR HN R= 4.456 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.106 E(NOE)= 0.566 ========== spectrum 1 restraint 606 ========== set-i-atoms 4 VAL HB set-j-atoms 5 HIS HN R= 4.022 NOE= 0.00 (- 0.00/+ 3.92) Delta= -0.102 E(NOE)= 0.523 ========== spectrum 1 restraint 615 ========== set-i-atoms 41 GLU HN set-j-atoms 41 GLU HB1 R= 3.537 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.117 E(NOE)= 0.689 ========== spectrum 1 restraint 710 ========== set-i-atoms 10 ILE HB set-j-atoms 25 PHE HZ R= 3.586 NOE= 0.00 (- 0.00/+ 3.44) Delta= -0.146 E(NOE)= 1.059 NOEPRI: RMS diff. = 0.022, #(violat.> 0.1)= 18 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.1)= 18 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 18.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.221163E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 122 overall scale = 200.0000 Number of dihedral angle restraints= 122 Number of violations greater than 5.000: 0 RMS deviation= 0.502 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.501894 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 76 N | 76 CA ) 1.402 1.458 -0.056 0.771 250.000 ( 81 N | 81 CA ) 1.396 1.458 -0.062 0.969 250.000 ( 82 N | 82 CA ) 1.401 1.458 -0.057 0.813 250.000 ( 82 C | 83 N ) 1.272 1.329 -0.057 0.815 250.000 ( 90 C | 91 N ) 1.277 1.329 -0.052 0.672 250.000 ( 101 CG | 101 CD ) 1.575 1.520 0.055 0.764 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 6 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.190284E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 6.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 3 N | 3 CA | 3 HA ) 102.127 108.051 -5.924 0.535 50.000 ( 3 HA | 3 CA | 3 C ) 103.718 108.991 -5.273 0.424 50.000 ( 13 HH11| 13 NH1 | 13 HH12) 114.151 120.002 -5.851 0.521 50.000 ( 13 HH21| 13 NH2 | 13 HH22) 112.925 120.002 -7.076 0.763 50.000 ( 23 N | 23 CA | 23 C ) 105.749 111.140 -5.390 2.213 250.000 ( 34 HN | 34 N | 34 CA ) 113.675 119.237 -5.561 0.471 50.000 ( 34 CB | 34 CG | 34 HG ) 102.104 109.249 -7.145 0.778 50.000 ( 44 CD | 44 NE | 44 HE ) 112.212 118.099 -5.886 0.528 50.000 ( 44 HH11| 44 NH1 | 44 HH12) 114.494 120.002 -5.508 0.462 50.000 ( 44 HH21| 44 NH2 | 44 HH22) 114.506 120.002 -5.496 0.460 50.000 ( 46 CE | 46 NZ | 46 HZ2 ) 114.905 109.469 5.436 0.450 50.000 ( 49 N | 49 CA | 49 C ) 105.280 112.500 -7.220 3.970 250.000 ( 48 C | 49 N | 49 CA ) 125.794 120.586 5.208 2.065 250.000 ( 50 N | 50 CA | 50 C ) 118.709 111.908 6.801 3.523 250.000 ( 54 CE | 54 NZ | 54 HZ1 ) 114.885 109.469 5.415 0.447 50.000 ( 63 HN | 63 N | 63 CA ) 113.050 119.237 -6.187 0.583 50.000 ( 62 C | 63 N | 63 HN ) 124.871 119.249 5.622 0.481 50.000 ( 70 N | 70 CA | 70 C ) 105.300 111.140 -5.840 2.597 250.000 ( 76 HN | 76 N | 76 CA ) 113.546 119.237 -5.690 0.493 50.000 ( 78 N | 78 CA | 78 HA ) 100.970 108.051 -7.081 0.764 50.000 ( 78 N | 78 CA | 78 C ) 116.294 111.140 5.154 2.023 250.000 ( 78 HA | 78 CA | 78 C ) 102.108 108.991 -6.883 0.722 50.000 ( 79 CB | 79 OG | 79 HG ) 104.454 109.497 -5.043 0.387 50.000 ( 81 HN | 81 N | 81 CA ) 110.319 119.237 -8.918 1.211 50.000 ( 81 CA | 81 CB | 81 HB2 ) 103.446 109.283 -5.837 0.519 50.000 ( 80 C | 81 N | 81 HN ) 127.457 119.249 8.208 1.026 50.000 ( 89 HE2 | 89 NE2 | 89 CE1 ) 119.428 125.190 -5.761 0.506 50.000 ( 91 CA | 91 CB | 91 HB ) 102.982 108.278 -5.296 0.427 50.000 ( 101 CG | 101 CD | 101 CE ) 117.008 111.312 5.696 2.471 250.000 ( 101 CE | 101 NZ | 101 HZ3 ) 114.931 109.469 5.462 0.454 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 30 RMS deviation= 1.179 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.17948 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 30.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 25 CA | 25 C | 26 N | 26 CA ) 169.601 180.000 10.399 3.294 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) 174.251 180.000 5.749 1.007 100.000 0 ( 42 CA | 42 C | 43 N | 43 CA ) 173.426 180.000 6.574 1.317 100.000 0 ( 47 CA | 47 C | 48 N | 48 CA ) -172.269 180.000 -7.731 1.821 100.000 0 ( 49 CA | 49 C | 50 N | 50 CA ) -170.120 180.000 -9.880 2.974 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) 173.915 180.000 6.085 1.128 100.000 0 ( 54 CA | 54 C | 55 N | 55 CA ) -171.824 180.000 -8.176 2.036 100.000 0 ( 56 CA | 56 C | 57 N | 57 CA ) 167.956 180.000 12.044 4.419 100.000 0 ( 69 CA | 69 C | 70 N | 70 CA ) 169.974 180.000 10.026 3.062 100.000 0 ( 75 CA | 75 C | 76 N | 76 CA ) 170.735 180.000 9.265 2.615 100.000 0 ( 78 CA | 78 C | 79 N | 79 CA ) 172.413 180.000 7.587 1.754 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) -174.517 180.000 -5.483 0.916 100.000 0 ( 95 CA | 95 C | 96 N | 96 CA ) -173.135 180.000 -6.865 1.436 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 13 RMS deviation= 1.458 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.45759 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 13.0000 (real) X-PLOR> X-PLOR> if ($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: 1586 atoms have been selected out of 4805 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1586 atoms have been selected out of 4805 CONS>end X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 8995 exclusions, 4145 interactions(1-4) and 4850 GB exclusions NBONDS: found 159895 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3610.307 grad(E)=3.179 E(BOND)=55.398 E(ANGL)=214.210 | | E(DIHE)=450.886 E(IMPR)=66.728 E(VDW )=-379.620 E(ELEC)=-4047.393 | | E(HARM)=0.000 E(CDIH)=1.872 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 | ------------------------------------------------------------------------------- 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: 1586 atoms have been selected out of 4805 ASSFIL: file /u/lytle/at3g01050/valid/c168c2/refined_input/refined_8.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= 4805 current= 0 HEAP: maximum use= 2458483 current use= 822672 X-PLOR: total CPU time= 894.3500 s X-PLOR: entry time at 08:06:56 12-Jan-04 X-PLOR: exit time at 08:21:54 12-Jan-04