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 02:08:05 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_5.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_5.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_5.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_5.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_5.pd" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: -946.774 COOR>REMARK E-NOE_restraints: 13.6663 COOR>REMARK E-CDIH_restraints: 0.29854 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.555945E-02 COOR>REMARK RMS-CDIH_restraints: 0.200414 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 0 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 08:18:45 created by user: COOR>ATOM 1 HA GLU 1 2.051 -1.007 -1.639 1.00 0.00 COOR>ATOM 2 CB GLU 1 1.437 0.944 -2.267 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 22.218000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -30.887000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 24.794000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -8.682000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 34.437000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -5.273000 X-PLOR>evaluate ($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= 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) 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= 1595(MAXA= 36000) NBOND= 1604(MAXB= 36000) NTHETA= 2928(MAXT= 36000) NGRP= 106(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= 2243(MAXA= 36000) NBOND= 2036(MAXB= 36000) NTHETA= 3144(MAXT= 36000) NGRP= 322(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= 1595(MAXA= 36000) NBOND= 1604(MAXB= 36000) NTHETA= 2928(MAXT= 36000) NGRP= 106(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= 2243(MAXA= 36000) NBOND= 2036(MAXB= 36000) NTHETA= 3144(MAXT= 36000) NGRP= 322(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= 1607(MAXA= 36000) NBOND= 1612(MAXB= 36000) NTHETA= 2932(MAXT= 36000) NGRP= 110(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= 2255(MAXA= 36000) NBOND= 2044(MAXB= 36000) NTHETA= 3148(MAXT= 36000) NGRP= 326(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= 1778(MAXA= 36000) NBOND= 1726(MAXB= 36000) NTHETA= 2989(MAXT= 36000) NGRP= 167(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= 2426(MAXA= 36000) NBOND= 2158(MAXB= 36000) NTHETA= 3205(MAXT= 36000) NGRP= 383(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= 1850(MAXA= 36000) NBOND= 1774(MAXB= 36000) NTHETA= 3013(MAXT= 36000) NGRP= 191(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= 2498(MAXA= 36000) NBOND= 2206(MAXB= 36000) NTHETA= 3229(MAXT= 36000) NGRP= 407(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= 1850(MAXA= 36000) NBOND= 1774(MAXB= 36000) NTHETA= 3013(MAXT= 36000) NGRP= 191(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= 2498(MAXA= 36000) NBOND= 2206(MAXB= 36000) NTHETA= 3229(MAXT= 36000) NGRP= 407(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= 1850(MAXA= 36000) NBOND= 1774(MAXB= 36000) NTHETA= 3013(MAXT= 36000) NGRP= 191(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= 2498(MAXA= 36000) NBOND= 2206(MAXB= 36000) NTHETA= 3229(MAXT= 36000) NGRP= 407(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= 1979(MAXA= 36000) NBOND= 1860(MAXB= 36000) NTHETA= 3056(MAXT= 36000) NGRP= 234(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= 2627(MAXA= 36000) NBOND= 2292(MAXB= 36000) NTHETA= 3272(MAXT= 36000) NGRP= 450(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= 2063(MAXA= 36000) NBOND= 1916(MAXB= 36000) NTHETA= 3084(MAXT= 36000) NGRP= 262(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= 2711(MAXA= 36000) NBOND= 2348(MAXB= 36000) NTHETA= 3300(MAXT= 36000) NGRP= 478(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= 2063(MAXA= 36000) NBOND= 1916(MAXB= 36000) NTHETA= 3084(MAXT= 36000) NGRP= 262(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= 2711(MAXA= 36000) NBOND= 2348(MAXB= 36000) NTHETA= 3300(MAXT= 36000) NGRP= 478(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= 2081(MAXA= 36000) NBOND= 1928(MAXB= 36000) NTHETA= 3090(MAXT= 36000) NGRP= 268(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= 2729(MAXA= 36000) NBOND= 2360(MAXB= 36000) NTHETA= 3306(MAXT= 36000) NGRP= 484(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= 2249(MAXA= 36000) NBOND= 2040(MAXB= 36000) NTHETA= 3146(MAXT= 36000) NGRP= 324(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= 2897(MAXA= 36000) NBOND= 2472(MAXB= 36000) NTHETA= 3362(MAXT= 36000) NGRP= 540(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= 2339(MAXA= 36000) NBOND= 2100(MAXB= 36000) NTHETA= 3176(MAXT= 36000) NGRP= 354(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= 2987(MAXA= 36000) NBOND= 2532(MAXB= 36000) NTHETA= 3392(MAXT= 36000) NGRP= 570(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= 2339(MAXA= 36000) NBOND= 2100(MAXB= 36000) NTHETA= 3176(MAXT= 36000) NGRP= 354(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= 2987(MAXA= 36000) NBOND= 2532(MAXB= 36000) NTHETA= 3392(MAXT= 36000) NGRP= 570(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= 2477(MAXA= 36000) NBOND= 2192(MAXB= 36000) NTHETA= 3222(MAXT= 36000) NGRP= 400(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= 3125(MAXA= 36000) NBOND= 2624(MAXB= 36000) NTHETA= 3438(MAXT= 36000) NGRP= 616(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= 2621(MAXA= 36000) NBOND= 2288(MAXB= 36000) NTHETA= 3270(MAXT= 36000) NGRP= 448(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= 3269(MAXA= 36000) NBOND= 2720(MAXB= 36000) NTHETA= 3486(MAXT= 36000) NGRP= 664(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= 2819(MAXA= 36000) NBOND= 2420(MAXB= 36000) NTHETA= 3336(MAXT= 36000) NGRP= 514(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= 3467(MAXA= 36000) NBOND= 2852(MAXB= 36000) NTHETA= 3552(MAXT= 36000) NGRP= 730(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= 2819(MAXA= 36000) NBOND= 2420(MAXB= 36000) NTHETA= 3336(MAXT= 36000) NGRP= 514(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= 3467(MAXA= 36000) NBOND= 2852(MAXB= 36000) NTHETA= 3552(MAXT= 36000) NGRP= 730(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= 2828(MAXA= 36000) NBOND= 2426(MAXB= 36000) NTHETA= 3339(MAXT= 36000) NGRP= 517(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= 3476(MAXA= 36000) NBOND= 2858(MAXB= 36000) NTHETA= 3555(MAXT= 36000) NGRP= 733(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= 3044(MAXA= 36000) NBOND= 2570(MAXB= 36000) NTHETA= 3411(MAXT= 36000) NGRP= 589(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= 3692(MAXA= 36000) NBOND= 3002(MAXB= 36000) NTHETA= 3627(MAXT= 36000) NGRP= 805(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= 3170(MAXA= 36000) NBOND= 2654(MAXB= 36000) NTHETA= 3453(MAXT= 36000) NGRP= 631(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= 3818(MAXA= 36000) NBOND= 3086(MAXB= 36000) NTHETA= 3669(MAXT= 36000) NGRP= 847(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= 3170(MAXA= 36000) NBOND= 2654(MAXB= 36000) NTHETA= 3453(MAXT= 36000) NGRP= 631(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= 3818(MAXA= 36000) NBOND= 3086(MAXB= 36000) NTHETA= 3669(MAXT= 36000) NGRP= 847(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= 3293(MAXA= 36000) NBOND= 2736(MAXB= 36000) NTHETA= 3494(MAXT= 36000) NGRP= 672(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= 3941(MAXA= 36000) NBOND= 3168(MAXB= 36000) NTHETA= 3710(MAXT= 36000) NGRP= 888(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= 3467(MAXA= 36000) NBOND= 2852(MAXB= 36000) NTHETA= 3552(MAXT= 36000) NGRP= 730(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= 4115(MAXA= 36000) NBOND= 3284(MAXB= 36000) NTHETA= 3768(MAXT= 36000) NGRP= 946(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= 3617(MAXA= 36000) NBOND= 2952(MAXB= 36000) NTHETA= 3602(MAXT= 36000) NGRP= 780(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= 4265(MAXA= 36000) NBOND= 3384(MAXB= 36000) NTHETA= 3818(MAXT= 36000) NGRP= 996(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= 3617(MAXA= 36000) NBOND= 2952(MAXB= 36000) NTHETA= 3602(MAXT= 36000) NGRP= 780(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= 4265(MAXA= 36000) NBOND= 3384(MAXB= 36000) NTHETA= 3818(MAXT= 36000) NGRP= 996(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= 3791(MAXA= 36000) NBOND= 3068(MAXB= 36000) NTHETA= 3660(MAXT= 36000) NGRP= 838(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= 4439(MAXA= 36000) NBOND= 3500(MAXB= 36000) NTHETA= 3876(MAXT= 36000) NGRP= 1054(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= 3893(MAXA= 36000) NBOND= 3136(MAXB= 36000) NTHETA= 3694(MAXT= 36000) NGRP= 872(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= 4541(MAXA= 36000) NBOND= 3568(MAXB= 36000) NTHETA= 3910(MAXT= 36000) NGRP= 1088(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= 4097(MAXA= 36000) NBOND= 3272(MAXB= 36000) NTHETA= 3762(MAXT= 36000) NGRP= 940(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= 4745(MAXA= 36000) NBOND= 3704(MAXB= 36000) NTHETA= 3978(MAXT= 36000) NGRP= 1156(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= 4103(MAXA= 36000) NBOND= 3276(MAXB= 36000) NTHETA= 3764(MAXT= 36000) NGRP= 942(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= 4751(MAXA= 36000) NBOND= 3708(MAXB= 36000) NTHETA= 3980(MAXT= 36000) NGRP= 1158(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= 4103(MAXA= 36000) NBOND= 3276(MAXB= 36000) NTHETA= 3764(MAXT= 36000) NGRP= 942(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= 4751(MAXA= 36000) NBOND= 3708(MAXB= 36000) NTHETA= 3980(MAXT= 36000) NGRP= 1158(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= 4247(MAXA= 36000) NBOND= 3372(MAXB= 36000) NTHETA= 3812(MAXT= 36000) NGRP= 990(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= 4895(MAXA= 36000) NBOND= 3804(MAXB= 36000) NTHETA= 4028(MAXT= 36000) NGRP= 1206(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= 4349(MAXA= 36000) NBOND= 3440(MAXB= 36000) NTHETA= 3846(MAXT= 36000) NGRP= 1024(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= 4997(MAXA= 36000) NBOND= 3872(MAXB= 36000) NTHETA= 4062(MAXT= 36000) NGRP= 1240(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= 4349(MAXA= 36000) NBOND= 3440(MAXB= 36000) NTHETA= 3846(MAXT= 36000) NGRP= 1024(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= 4997(MAXA= 36000) NBOND= 3872(MAXB= 36000) NTHETA= 4062(MAXT= 36000) NGRP= 1240(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= 4370(MAXA= 36000) NBOND= 3454(MAXB= 36000) NTHETA= 3853(MAXT= 36000) NGRP= 1031(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= 5018(MAXA= 36000) NBOND= 3886(MAXB= 36000) NTHETA= 4069(MAXT= 36000) NGRP= 1247(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= 4505(MAXA= 36000) NBOND= 3544(MAXB= 36000) NTHETA= 3898(MAXT= 36000) NGRP= 1076(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= 5153(MAXA= 36000) NBOND= 3976(MAXB= 36000) NTHETA= 4114(MAXT= 36000) NGRP= 1292(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= 4595(MAXA= 36000) NBOND= 3604(MAXB= 36000) NTHETA= 3928(MAXT= 36000) NGRP= 1106(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= 5243(MAXA= 36000) NBOND= 4036(MAXB= 36000) NTHETA= 4144(MAXT= 36000) NGRP= 1322(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= 4595(MAXA= 36000) NBOND= 3604(MAXB= 36000) NTHETA= 3928(MAXT= 36000) NGRP= 1106(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= 5243(MAXA= 36000) NBOND= 4036(MAXB= 36000) NTHETA= 4144(MAXT= 36000) NGRP= 1322(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= 4628(MAXA= 36000) NBOND= 3626(MAXB= 36000) NTHETA= 3939(MAXT= 36000) NGRP= 1117(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= 5276(MAXA= 36000) NBOND= 4058(MAXB= 36000) NTHETA= 4155(MAXT= 36000) NGRP= 1333(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= 4802(MAXA= 36000) NBOND= 3742(MAXB= 36000) NTHETA= 3997(MAXT= 36000) NGRP= 1175(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= 5450(MAXA= 36000) NBOND= 4174(MAXB= 36000) NTHETA= 4213(MAXT= 36000) NGRP= 1391(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= 4913(MAXA= 36000) NBOND= 3816(MAXB= 36000) NTHETA= 4034(MAXT= 36000) NGRP= 1212(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= 5561(MAXA= 36000) NBOND= 4248(MAXB= 36000) NTHETA= 4250(MAXT= 36000) NGRP= 1428(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= 4913(MAXA= 36000) NBOND= 3816(MAXB= 36000) NTHETA= 4034(MAXT= 36000) NGRP= 1212(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= 5561(MAXA= 36000) NBOND= 4248(MAXB= 36000) NTHETA= 4250(MAXT= 36000) NGRP= 1428(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= 4913(MAXA= 36000) NBOND= 3816(MAXB= 36000) NTHETA= 4034(MAXT= 36000) NGRP= 1212(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= 5561(MAXA= 36000) NBOND= 4248(MAXB= 36000) NTHETA= 4250(MAXT= 36000) NGRP= 1428(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= 4916(MAXA= 36000) NBOND= 3818(MAXB= 36000) NTHETA= 4035(MAXT= 36000) NGRP= 1213(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= 5564(MAXA= 36000) NBOND= 4250(MAXB= 36000) NTHETA= 4251(MAXT= 36000) NGRP= 1429(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= 4928(MAXA= 36000) NBOND= 3826(MAXB= 36000) NTHETA= 4039(MAXT= 36000) NGRP= 1217(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= 5576(MAXA= 36000) NBOND= 4258(MAXB= 36000) NTHETA= 4255(MAXT= 36000) NGRP= 1433(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= 4928(MAXA= 36000) NBOND= 3826(MAXB= 36000) NTHETA= 4039(MAXT= 36000) NGRP= 1217(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= 4928(MAXA= 36000) NBOND= 3826(MAXB= 36000) NTHETA= 4039(MAXT= 36000) NGRP= 1217(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 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 3 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN: 2 atoms have been selected out of 4928 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 4928 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -112 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -102 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 134 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -137 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -107 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -25 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 84 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 14 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -102 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 146 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -139 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 155 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -124 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 139 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -134 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 147 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -105 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -124 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 145 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -28 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -91 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 4 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -74 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 134 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -37 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -46 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -84 30 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 134 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -40 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -75 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -12 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -105 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 161 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -28 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -117 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -105 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 125 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -110 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 136 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -122 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -118 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 140 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -93 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 126 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -32 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -95 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 154 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -103 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 162 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -92 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -18 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -91 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 149 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4928 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 4928 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -106 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -104 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -110 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -109 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 131 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -103 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -122 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 135 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -117 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -104 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 116 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -114 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 125 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4928 force-constant= 1 -82 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4928 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4928 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3342 atoms have been selected out of 4928 SELRPN: 3342 atoms have been selected out of 4928 SELRPN: 3342 atoms have been selected out of 4928 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4928 SELRPN: 1586 atoms have been selected out of 4928 SELRPN: 1586 atoms have been selected out of 4928 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 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 4928 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 10026 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12337 exclusions, 4145 interactions(1-4) and 8192 GB exclusions NBONDS: found 469961 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-9266.723 grad(E)=14.447 E(BOND)=166.579 E(ANGL)=121.872 | | E(DIHE)=730.875 E(IMPR)=0.215 E(VDW )=829.127 E(ELEC)=-11129.356 | | E(HARM)=0.000 E(CDIH)=0.299 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-9355.049 grad(E)=13.218 E(BOND)=171.400 E(ANGL)=128.680 | | E(DIHE)=730.875 E(IMPR)=0.215 E(VDW )=821.697 E(ELEC)=-11221.882 | | E(HARM)=0.000 E(CDIH)=0.299 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-9481.745 grad(E)=12.807 E(BOND)=256.576 E(ANGL)=246.796 | | E(DIHE)=730.875 E(IMPR)=0.215 E(VDW )=798.318 E(ELEC)=-11528.490 | | E(HARM)=0.000 E(CDIH)=0.299 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-9645.024 grad(E)=11.788 E(BOND)=379.928 E(ANGL)=172.083 | | E(DIHE)=730.875 E(IMPR)=0.215 E(VDW )=779.115 E(ELEC)=-11721.205 | | E(HARM)=0.000 E(CDIH)=0.299 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-9711.126 grad(E)=12.136 E(BOND)=597.748 E(ANGL)=129.712 | | E(DIHE)=730.875 E(IMPR)=0.215 E(VDW )=759.208 E(ELEC)=-11942.850 | | E(HARM)=0.000 E(CDIH)=0.299 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9945.531 grad(E)=11.769 E(BOND)=637.097 E(ANGL)=132.526 | | E(DIHE)=730.875 E(IMPR)=0.215 E(VDW )=761.932 E(ELEC)=-12222.141 | | E(HARM)=0.000 E(CDIH)=0.299 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-10099.367 grad(E)=13.545 E(BOND)=954.081 E(ANGL)=157.839 | | E(DIHE)=730.875 E(IMPR)=0.215 E(VDW )=781.095 E(ELEC)=-12737.437 | | E(HARM)=0.000 E(CDIH)=0.299 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-10455.476 grad(E)=15.938 E(BOND)=819.239 E(ANGL)=219.320 | | E(DIHE)=730.875 E(IMPR)=0.215 E(VDW )=829.293 E(ELEC)=-13068.383 | | E(HARM)=0.000 E(CDIH)=0.299 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-10457.865 grad(E)=15.330 E(BOND)=818.275 E(ANGL)=199.393 | | E(DIHE)=730.875 E(IMPR)=0.215 E(VDW )=823.499 E(ELEC)=-13044.087 | | E(HARM)=0.000 E(CDIH)=0.299 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-10828.236 grad(E)=14.017 E(BOND)=792.344 E(ANGL)=200.426 | | E(DIHE)=730.875 E(IMPR)=0.215 E(VDW )=872.529 E(ELEC)=-13438.590 | | E(HARM)=0.000 E(CDIH)=0.299 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10831.743 grad(E)=13.541 E(BOND)=783.291 E(ANGL)=179.594 | | E(DIHE)=730.875 E(IMPR)=0.215 E(VDW )=866.162 E(ELEC)=-13405.844 | | E(HARM)=0.000 E(CDIH)=0.299 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-11002.652 grad(E)=12.166 E(BOND)=528.209 E(ANGL)=160.952 | | E(DIHE)=730.875 E(IMPR)=0.215 E(VDW )=860.039 E(ELEC)=-13296.907 | | E(HARM)=0.000 E(CDIH)=0.299 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-11004.026 grad(E)=11.921 E(BOND)=542.682 E(ANGL)=153.789 | | E(DIHE)=730.875 E(IMPR)=0.215 E(VDW )=860.371 E(ELEC)=-13305.924 | | E(HARM)=0.000 E(CDIH)=0.299 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-11083.230 grad(E)=11.352 E(BOND)=446.021 E(ANGL)=133.902 | | E(DIHE)=730.875 E(IMPR)=0.215 E(VDW )=858.584 E(ELEC)=-13266.792 | | E(HARM)=0.000 E(CDIH)=0.299 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-11091.406 grad(E)=11.607 E(BOND)=415.895 E(ANGL)=139.093 | | E(DIHE)=730.875 E(IMPR)=0.215 E(VDW )=858.075 E(ELEC)=-13249.524 | | E(HARM)=0.000 E(CDIH)=0.299 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-11148.583 grad(E)=11.696 E(BOND)=353.967 E(ANGL)=194.722 | | E(DIHE)=730.875 E(IMPR)=0.215 E(VDW )=850.962 E(ELEC)=-13293.288 | | E(HARM)=0.000 E(CDIH)=0.299 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-11148.601 grad(E)=11.671 E(BOND)=354.845 E(ANGL)=192.960 | | E(DIHE)=730.875 E(IMPR)=0.215 E(VDW )=851.067 E(ELEC)=-13292.528 | | E(HARM)=0.000 E(CDIH)=0.299 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-11241.523 grad(E)=11.489 E(BOND)=309.249 E(ANGL)=181.978 | | E(DIHE)=730.875 E(IMPR)=0.215 E(VDW )=845.611 E(ELEC)=-13323.415 | | E(HARM)=0.000 E(CDIH)=0.299 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0009 ----------------------- | Etotal =-11303.950 grad(E)=12.254 E(BOND)=310.418 E(ANGL)=172.423 | | E(DIHE)=730.875 E(IMPR)=0.215 E(VDW )=843.533 E(ELEC)=-13375.378 | | E(HARM)=0.000 E(CDIH)=0.299 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470008 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-11515.248 grad(E)=12.143 E(BOND)=405.242 E(ANGL)=152.019 | | E(DIHE)=730.875 E(IMPR)=0.215 E(VDW )=818.021 E(ELEC)=-13635.585 | | E(HARM)=0.000 E(CDIH)=0.299 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-11546.300 grad(E)=13.115 E(BOND)=503.570 E(ANGL)=177.584 | | E(DIHE)=730.875 E(IMPR)=0.215 E(VDW )=811.962 E(ELEC)=-13784.471 | | E(HARM)=0.000 E(CDIH)=0.299 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-11506.040 grad(E)=15.184 E(BOND)=974.236 E(ANGL)=248.602 | | E(DIHE)=730.875 E(IMPR)=0.215 E(VDW )=795.229 E(ELEC)=-14269.163 | | E(HARM)=0.000 E(CDIH)=0.299 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-11660.979 grad(E)=11.492 E(BOND)=668.485 E(ANGL)=138.485 | | E(DIHE)=730.875 E(IMPR)=0.215 E(VDW )=799.161 E(ELEC)=-14012.165 | | E(HARM)=0.000 E(CDIH)=0.299 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-11704.675 grad(E)=11.275 E(BOND)=592.231 E(ANGL)=134.800 | | E(DIHE)=730.875 E(IMPR)=0.215 E(VDW )=797.430 E(ELEC)=-13974.190 | | E(HARM)=0.000 E(CDIH)=0.299 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-11733.400 grad(E)=11.746 E(BOND)=493.916 E(ANGL)=143.123 | | E(DIHE)=730.875 E(IMPR)=0.215 E(VDW )=795.088 E(ELEC)=-13910.583 | | E(HARM)=0.000 E(CDIH)=0.299 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-11793.745 grad(E)=11.557 E(BOND)=408.069 E(ANGL)=175.082 | | E(DIHE)=730.875 E(IMPR)=0.215 E(VDW )=800.607 E(ELEC)=-13922.559 | | E(HARM)=0.000 E(CDIH)=0.299 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-11795.666 grad(E)=11.363 E(BOND)=417.403 E(ANGL)=162.970 | | E(DIHE)=730.875 E(IMPR)=0.215 E(VDW )=799.605 E(ELEC)=-13920.699 | | E(HARM)=0.000 E(CDIH)=0.299 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-11849.170 grad(E)=11.265 E(BOND)=376.713 E(ANGL)=168.812 | | E(DIHE)=730.875 E(IMPR)=0.215 E(VDW )=808.448 E(ELEC)=-13948.198 | | E(HARM)=0.000 E(CDIH)=0.299 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0014 ----------------------- | Etotal =-11917.939 grad(E)=11.978 E(BOND)=329.714 E(ANGL)=199.846 | | E(DIHE)=730.875 E(IMPR)=0.215 E(VDW )=842.431 E(ELEC)=-14034.984 | | E(HARM)=0.000 E(CDIH)=0.299 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-12048.048 grad(E)=12.217 E(BOND)=397.381 E(ANGL)=146.649 | | E(DIHE)=730.875 E(IMPR)=0.215 E(VDW )=885.258 E(ELEC)=-14222.390 | | E(HARM)=0.000 E(CDIH)=0.299 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-12048.050 grad(E)=12.226 E(BOND)=397.796 E(ANGL)=146.722 | | E(DIHE)=730.875 E(IMPR)=0.215 E(VDW )=885.446 E(ELEC)=-14223.068 | | E(HARM)=0.000 E(CDIH)=0.299 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470379 intra-atom interactions --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-12153.122 grad(E)=12.530 E(BOND)=434.536 E(ANGL)=171.574 | | E(DIHE)=730.875 E(IMPR)=0.215 E(VDW )=918.797 E(ELEC)=-14423.083 | | E(HARM)=0.000 E(CDIH)=0.299 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= -0.0001 ----------------------- | Etotal =-12154.802 grad(E)=12.255 E(BOND)=424.142 E(ANGL)=162.087 | | E(DIHE)=730.875 E(IMPR)=0.215 E(VDW )=914.452 E(ELEC)=-14400.539 | | E(HARM)=0.000 E(CDIH)=0.299 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-12196.654 grad(E)=12.670 E(BOND)=588.156 E(ANGL)=209.359 | | E(DIHE)=730.875 E(IMPR)=0.215 E(VDW )=935.719 E(ELEC)=-14674.943 | | E(HARM)=0.000 E(CDIH)=0.299 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0002 ----------------------- | Etotal =-12223.752 grad(E)=11.438 E(BOND)=511.279 E(ANGL)=163.122 | | E(DIHE)=730.875 E(IMPR)=0.215 E(VDW )=926.597 E(ELEC)=-14569.804 | | E(HARM)=0.000 E(CDIH)=0.299 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0003 ----------------------- | Etotal =-12263.669 grad(E)=11.243 E(BOND)=519.448 E(ANGL)=148.379 | | E(DIHE)=730.875 E(IMPR)=0.215 E(VDW )=935.258 E(ELEC)=-14611.809 | | E(HARM)=0.000 E(CDIH)=0.299 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-12288.387 grad(E)=11.708 E(BOND)=545.439 E(ANGL)=148.924 | | E(DIHE)=730.875 E(IMPR)=0.215 E(VDW )=952.276 E(ELEC)=-14680.081 | | E(HARM)=0.000 E(CDIH)=0.299 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-12364.674 grad(E)=11.320 E(BOND)=507.332 E(ANGL)=138.905 | | E(DIHE)=730.875 E(IMPR)=0.215 E(VDW )=967.009 E(ELEC)=-14722.974 | | E(HARM)=0.000 E(CDIH)=0.299 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-12367.492 grad(E)=11.426 E(BOND)=509.532 E(ANGL)=139.506 | | E(DIHE)=730.875 E(IMPR)=0.215 E(VDW )=971.107 E(ELEC)=-14732.692 | | E(HARM)=0.000 E(CDIH)=0.299 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-12408.053 grad(E)=11.586 E(BOND)=447.054 E(ANGL)=187.134 | | E(DIHE)=730.875 E(IMPR)=0.215 E(VDW )=978.882 E(ELEC)=-14766.178 | | E(HARM)=0.000 E(CDIH)=0.299 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4928 X-PLOR> vector do (refx=x) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (refy=y) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (refz=z) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1893 atoms have been selected out of 4928 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4928 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4928 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4928 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4928 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4928 SELRPN: 0 atoms have been selected out of 4928 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14784 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12337 exclusions, 4145 interactions(1-4) and 8192 GB exclusions NBONDS: found 470651 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 =-12408.053 grad(E)=11.586 E(BOND)=447.054 E(ANGL)=187.134 | | E(DIHE)=730.875 E(IMPR)=0.215 E(VDW )=978.882 E(ELEC)=-14766.178 | | E(HARM)=0.000 E(CDIH)=0.299 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-12397.572 grad(E)=11.251 E(BOND)=438.305 E(ANGL)=184.915 | | E(DIHE)=730.828 E(IMPR)=22.124 E(VDW )=977.713 E(ELEC)=-14765.379 | | E(HARM)=0.001 E(CDIH)=0.293 E(NCS )=0.000 E(NOE )=13.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-12387.767 grad(E)=11.521 E(BOND)=445.885 E(ANGL)=186.839 | | E(DIHE)=730.869 E(IMPR)=22.027 E(VDW )=978.727 E(ELEC)=-14766.073 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.661 | | 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= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-12408.080 grad(E)=11.586 E(BOND)=447.034 E(ANGL)=187.129 | | E(DIHE)=730.875 E(IMPR)=0.215 E(VDW )=978.879 E(ELEC)=-14766.176 | | E(HARM)=0.000 E(CDIH)=0.299 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-12387.026 grad(E)=11.541 E(BOND)=446.459 E(ANGL)=186.984 | | E(DIHE)=730.872 E(IMPR)=22.019 E(VDW )=978.803 E(ELEC)=-14766.124 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-12408.087 grad(E)=11.585 E(BOND)=447.029 E(ANGL)=187.127 | | E(DIHE)=730.875 E(IMPR)=0.215 E(VDW )=978.878 E(ELEC)=-14766.176 | | E(HARM)=0.000 E(CDIH)=0.299 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-12386.658 grad(E)=11.551 E(BOND)=446.744 E(ANGL)=187.056 | | E(DIHE)=730.873 E(IMPR)=22.016 E(VDW )=978.841 E(ELEC)=-14766.150 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-12408.088 grad(E)=11.585 E(BOND)=447.028 E(ANGL)=187.127 | | E(DIHE)=730.875 E(IMPR)=0.215 E(VDW )=978.878 E(ELEC)=-14766.176 | | E(HARM)=0.000 E(CDIH)=0.299 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-12408.273 grad(E)=11.580 E(BOND)=446.886 E(ANGL)=187.091 | | E(DIHE)=730.874 E(IMPR)=0.215 E(VDW )=978.860 E(ELEC)=-14766.163 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-12386.566 grad(E)=11.553 E(BOND)=446.815 E(ANGL)=187.073 | | E(DIHE)=730.874 E(IMPR)=22.015 E(VDW )=978.850 E(ELEC)=-14766.156 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-12408.273 grad(E)=11.580 E(BOND)=446.885 E(ANGL)=187.091 | | E(DIHE)=730.874 E(IMPR)=0.215 E(VDW )=978.860 E(ELEC)=-14766.163 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-12386.520 grad(E)=11.555 E(BOND)=446.850 E(ANGL)=187.082 | | E(DIHE)=730.874 E(IMPR)=22.015 E(VDW )=978.855 E(ELEC)=-14766.160 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-12408.273 grad(E)=11.580 E(BOND)=446.885 E(ANGL)=187.091 | | E(DIHE)=730.874 E(IMPR)=0.215 E(VDW )=978.860 E(ELEC)=-14766.163 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-12386.498 grad(E)=11.555 E(BOND)=446.868 E(ANGL)=187.087 | | E(DIHE)=730.874 E(IMPR)=22.014 E(VDW )=978.857 E(ELEC)=-14766.161 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-12408.273 grad(E)=11.580 E(BOND)=446.885 E(ANGL)=187.091 | | E(DIHE)=730.874 E(IMPR)=0.215 E(VDW )=978.860 E(ELEC)=-14766.163 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-12408.285 grad(E)=11.580 E(BOND)=446.877 E(ANGL)=187.089 | | E(DIHE)=730.874 E(IMPR)=0.215 E(VDW )=978.858 E(ELEC)=-14766.162 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-12386.492 grad(E)=11.555 E(BOND)=446.872 E(ANGL)=187.088 | | E(DIHE)=730.874 E(IMPR)=22.014 E(VDW )=978.858 E(ELEC)=-14766.162 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-12408.285 grad(E)=11.580 E(BOND)=446.877 E(ANGL)=187.089 | | E(DIHE)=730.874 E(IMPR)=0.215 E(VDW )=978.858 E(ELEC)=-14766.162 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-12386.487 grad(E)=11.555 E(BOND)=446.875 E(ANGL)=187.089 | | E(DIHE)=730.874 E(IMPR)=22.014 E(VDW )=978.858 E(ELEC)=-14766.162 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-12408.285 grad(E)=11.580 E(BOND)=446.877 E(ANGL)=187.089 | | E(DIHE)=730.874 E(IMPR)=0.215 E(VDW )=978.858 E(ELEC)=-14766.162 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-12386.487 grad(E)=11.555 E(BOND)=446.876 E(ANGL)=187.089 | | E(DIHE)=730.874 E(IMPR)=22.014 E(VDW )=978.858 E(ELEC)=-14766.162 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-12408.285 grad(E)=11.580 E(BOND)=446.877 E(ANGL)=187.089 | | E(DIHE)=730.874 E(IMPR)=0.215 E(VDW )=978.858 E(ELEC)=-14766.162 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-12408.285 grad(E)=11.580 E(BOND)=446.877 E(ANGL)=187.089 | | E(DIHE)=730.874 E(IMPR)=0.215 E(VDW )=978.858 E(ELEC)=-14766.162 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-12408.285 grad(E)=11.580 E(BOND)=446.876 E(ANGL)=187.089 | | E(DIHE)=730.874 E(IMPR)=0.215 E(VDW )=978.858 E(ELEC)=-14766.162 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-12408.286 grad(E)=11.580 E(BOND)=446.876 E(ANGL)=187.089 | | E(DIHE)=730.874 E(IMPR)=0.215 E(VDW )=978.858 E(ELEC)=-14766.162 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-12408.286 grad(E)=11.580 E(BOND)=446.876 E(ANGL)=187.089 | | E(DIHE)=730.874 E(IMPR)=0.215 E(VDW )=978.858 E(ELEC)=-14766.162 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-12408.286 grad(E)=11.580 E(BOND)=446.876 E(ANGL)=187.089 | | E(DIHE)=730.874 E(IMPR)=0.215 E(VDW )=978.858 E(ELEC)=-14766.162 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-12408.286 grad(E)=11.580 E(BOND)=446.876 E(ANGL)=187.089 | | E(DIHE)=730.874 E(IMPR)=0.215 E(VDW )=978.858 E(ELEC)=-14766.162 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-12386.487 grad(E)=11.555 E(BOND)=446.876 E(ANGL)=187.089 | | E(DIHE)=730.874 E(IMPR)=22.014 E(VDW )=978.858 E(ELEC)=-14766.162 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-12408.286 grad(E)=11.580 E(BOND)=446.876 E(ANGL)=187.089 | | E(DIHE)=730.874 E(IMPR)=0.215 E(VDW )=978.858 E(ELEC)=-14766.162 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-12386.487 grad(E)=11.555 E(BOND)=446.876 E(ANGL)=187.089 | | E(DIHE)=730.874 E(IMPR)=22.014 E(VDW )=978.858 E(ELEC)=-14766.162 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-12408.286 grad(E)=11.580 E(BOND)=446.876 E(ANGL)=187.089 | | E(DIHE)=730.874 E(IMPR)=0.215 E(VDW )=978.858 E(ELEC)=-14766.162 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-12386.487 grad(E)=11.555 E(BOND)=446.876 E(ANGL)=187.089 | | E(DIHE)=730.874 E(IMPR)=22.014 E(VDW )=978.858 E(ELEC)=-14766.162 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-12408.286 grad(E)=11.580 E(BOND)=446.876 E(ANGL)=187.089 | | E(DIHE)=730.874 E(IMPR)=0.215 E(VDW )=978.858 E(ELEC)=-14766.162 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-12386.487 grad(E)=11.555 E(BOND)=446.876 E(ANGL)=187.089 | | E(DIHE)=730.874 E(IMPR)=22.014 E(VDW )=978.858 E(ELEC)=-14766.162 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-12408.286 grad(E)=11.580 E(BOND)=446.876 E(ANGL)=187.089 | | E(DIHE)=730.874 E(IMPR)=0.215 E(VDW )=978.858 E(ELEC)=-14766.162 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-12408.286 grad(E)=11.580 E(BOND)=446.876 E(ANGL)=187.089 | | E(DIHE)=730.874 E(IMPR)=0.215 E(VDW )=978.858 E(ELEC)=-14766.162 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-12386.487 grad(E)=11.555 E(BOND)=446.876 E(ANGL)=187.089 | | E(DIHE)=730.874 E(IMPR)=22.014 E(VDW )=978.858 E(ELEC)=-14766.162 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-12408.286 grad(E)=11.580 E(BOND)=446.876 E(ANGL)=187.089 | | E(DIHE)=730.874 E(IMPR)=0.215 E(VDW )=978.858 E(ELEC)=-14766.162 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-12408.286 grad(E)=11.580 E(BOND)=446.876 E(ANGL)=187.089 | | E(DIHE)=730.874 E(IMPR)=0.215 E(VDW )=978.858 E(ELEC)=-14766.162 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14784 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-12408.286 grad(E)=11.580 E(BOND)=446.876 E(ANGL)=187.089 | | E(DIHE)=730.874 E(IMPR)=0.215 E(VDW )=978.858 E(ELEC)=-14766.162 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-12397.796 grad(E)=11.245 E(BOND)=438.133 E(ANGL)=184.871 | | E(DIHE)=730.827 E(IMPR)=22.126 E(VDW )=977.689 E(ELEC)=-14765.364 | | E(HARM)=0.001 E(CDIH)=0.293 E(NCS )=0.000 E(NOE )=13.628 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-12387.995 grad(E)=11.514 E(BOND)=445.708 E(ANGL)=186.794 | | E(DIHE)=730.868 E(IMPR)=22.029 E(VDW )=978.704 E(ELEC)=-14766.057 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.661 | | 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= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-12386.513 grad(E)=11.555 E(BOND)=446.856 E(ANGL)=187.084 | | E(DIHE)=730.874 E(IMPR)=22.014 E(VDW )=978.856 E(ELEC)=-14766.160 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-12386.487 grad(E)=11.555 E(BOND)=446.876 E(ANGL)=187.089 | | E(DIHE)=730.874 E(IMPR)=22.014 E(VDW )=978.858 E(ELEC)=-14766.162 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-12408.286 grad(E)=11.580 E(BOND)=446.876 E(ANGL)=187.089 | | E(DIHE)=730.874 E(IMPR)=0.215 E(VDW )=978.858 E(ELEC)=-14766.162 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-12386.487 grad(E)=11.555 E(BOND)=446.876 E(ANGL)=187.089 | | E(DIHE)=730.874 E(IMPR)=22.014 E(VDW )=978.858 E(ELEC)=-14766.162 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-12408.286 grad(E)=11.580 E(BOND)=446.876 E(ANGL)=187.089 | | E(DIHE)=730.874 E(IMPR)=0.215 E(VDW )=978.858 E(ELEC)=-14766.162 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-12386.487 grad(E)=11.555 E(BOND)=446.876 E(ANGL)=187.089 | | E(DIHE)=730.874 E(IMPR)=22.014 E(VDW )=978.858 E(ELEC)=-14766.162 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-12408.286 grad(E)=11.580 E(BOND)=446.876 E(ANGL)=187.089 | | E(DIHE)=730.874 E(IMPR)=0.215 E(VDW )=978.858 E(ELEC)=-14766.162 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-12386.487 grad(E)=11.555 E(BOND)=446.876 E(ANGL)=187.089 | | E(DIHE)=730.874 E(IMPR)=22.014 E(VDW )=978.858 E(ELEC)=-14766.162 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-12408.286 grad(E)=11.580 E(BOND)=446.876 E(ANGL)=187.089 | | E(DIHE)=730.874 E(IMPR)=0.215 E(VDW )=978.858 E(ELEC)=-14766.162 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-12386.487 grad(E)=11.555 E(BOND)=446.876 E(ANGL)=187.089 | | E(DIHE)=730.874 E(IMPR)=22.014 E(VDW )=978.858 E(ELEC)=-14766.162 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-12408.286 grad(E)=11.580 E(BOND)=446.876 E(ANGL)=187.089 | | E(DIHE)=730.874 E(IMPR)=0.215 E(VDW )=978.858 E(ELEC)=-14766.162 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-12386.487 grad(E)=11.555 E(BOND)=446.876 E(ANGL)=187.089 | | E(DIHE)=730.874 E(IMPR)=22.014 E(VDW )=978.858 E(ELEC)=-14766.162 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-12408.286 grad(E)=11.580 E(BOND)=446.876 E(ANGL)=187.089 | | E(DIHE)=730.874 E(IMPR)=0.215 E(VDW )=978.858 E(ELEC)=-14766.162 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-12386.487 grad(E)=11.555 E(BOND)=446.876 E(ANGL)=187.089 | | E(DIHE)=730.874 E(IMPR)=22.014 E(VDW )=978.858 E(ELEC)=-14766.162 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-12408.286 grad(E)=11.580 E(BOND)=446.876 E(ANGL)=187.089 | | E(DIHE)=730.874 E(IMPR)=0.215 E(VDW )=978.858 E(ELEC)=-14766.162 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-12386.487 grad(E)=11.555 E(BOND)=446.876 E(ANGL)=187.089 | | E(DIHE)=730.874 E(IMPR)=22.014 E(VDW )=978.858 E(ELEC)=-14766.162 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-12408.286 grad(E)=11.580 E(BOND)=446.876 E(ANGL)=187.089 | | E(DIHE)=730.874 E(IMPR)=0.215 E(VDW )=978.858 E(ELEC)=-14766.162 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-12408.286 grad(E)=11.580 E(BOND)=446.876 E(ANGL)=187.089 | | E(DIHE)=730.874 E(IMPR)=0.215 E(VDW )=978.858 E(ELEC)=-14766.162 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-12408.286 grad(E)=11.580 E(BOND)=446.876 E(ANGL)=187.089 | | E(DIHE)=730.874 E(IMPR)=0.215 E(VDW )=978.858 E(ELEC)=-14766.162 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-12386.487 grad(E)=11.555 E(BOND)=446.876 E(ANGL)=187.089 | | E(DIHE)=730.874 E(IMPR)=22.014 E(VDW )=978.858 E(ELEC)=-14766.162 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-12408.286 grad(E)=11.580 E(BOND)=446.876 E(ANGL)=187.089 | | E(DIHE)=730.874 E(IMPR)=0.215 E(VDW )=978.858 E(ELEC)=-14766.162 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-12408.286 grad(E)=11.580 E(BOND)=446.876 E(ANGL)=187.089 | | E(DIHE)=730.874 E(IMPR)=0.215 E(VDW )=978.858 E(ELEC)=-14766.162 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-12408.286 grad(E)=11.580 E(BOND)=446.876 E(ANGL)=187.089 | | E(DIHE)=730.874 E(IMPR)=0.215 E(VDW )=978.858 E(ELEC)=-14766.162 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-12408.286 grad(E)=11.580 E(BOND)=446.876 E(ANGL)=187.089 | | E(DIHE)=730.874 E(IMPR)=0.215 E(VDW )=978.858 E(ELEC)=-14766.162 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-12408.286 grad(E)=11.580 E(BOND)=446.876 E(ANGL)=187.089 | | E(DIHE)=730.874 E(IMPR)=0.215 E(VDW )=978.858 E(ELEC)=-14766.162 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-12386.487 grad(E)=11.555 E(BOND)=446.876 E(ANGL)=187.089 | | E(DIHE)=730.874 E(IMPR)=22.014 E(VDW )=978.858 E(ELEC)=-14766.162 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4928 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4928 atoms have been selected out of 4928 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1893 atoms have been selected out of 4928 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 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= 14784 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -1.99468 7.76773 17.01019 velocity [A/ps] : 0.00629 -0.01300 -0.00546 ang. mom. [amu A/ps] : -3723.79211 51576.30450 -78328.23792 kin. ener. [Kcal/mol] : 0.07017 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -1.99468 7.76773 17.01019 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)=-10963.179 E(kin)=1445.107 temperature=98.378 | | Etotal =-12408.286 grad(E)=11.580 E(BOND)=446.876 E(ANGL)=187.089 | | E(DIHE)=730.874 E(IMPR)=0.215 E(VDW )=978.858 E(ELEC)=-14766.162 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471009 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10651.372 E(kin)=1497.658 temperature=101.956 | | Etotal =-12149.030 grad(E)=14.803 E(BOND)=726.377 E(ANGL)=474.885 | | E(DIHE)=705.556 E(IMPR)=51.283 E(VDW )=749.512 E(ELEC)=-15502.868 | | E(HARM)=635.467 E(CDIH)=1.411 E(NCS )=0.000 E(NOE )=9.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10619.159 E(kin)=1439.889 temperature=98.023 | | Etotal =-12059.048 grad(E)=14.434 E(BOND)=618.922 E(ANGL)=379.310 | | E(DIHE)=712.952 E(IMPR)=60.250 E(VDW )=739.912 E(ELEC)=-15110.332 | | E(HARM)=529.702 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=7.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.346 E(kin)=114.279 temperature=7.780 | | Etotal =113.462 grad(E)=1.295 E(BOND)=71.217 E(ANGL)=72.715 | | E(DIHE)=7.516 E(IMPR)=12.966 E(VDW )=77.950 E(ELEC)=225.809 | | E(HARM)=238.110 E(CDIH)=0.973 E(NCS )=0.000 E(NOE )=2.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470966 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10994.294 E(kin)=1509.940 temperature=102.792 | | Etotal =-12504.234 grad(E)=14.341 E(BOND)=634.050 E(ANGL)=473.489 | | E(DIHE)=699.815 E(IMPR)=94.202 E(VDW )=755.978 E(ELEC)=-15820.483 | | E(HARM)=648.578 E(CDIH)=2.421 E(NCS )=0.000 E(NOE )=7.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10828.490 E(kin)=1526.587 temperature=103.925 | | Etotal =-12355.077 grad(E)=14.003 E(BOND)=627.203 E(ANGL)=454.747 | | E(DIHE)=704.254 E(IMPR)=76.278 E(VDW )=749.707 E(ELEC)=-15658.158 | | E(HARM)=677.440 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=10.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=91.769 E(kin)=66.301 temperature=4.514 | | Etotal =109.882 grad(E)=1.090 E(BOND)=63.470 E(ANGL)=35.890 | | E(DIHE)=2.211 E(IMPR)=9.347 E(VDW )=11.619 E(ELEC)=104.499 | | E(HARM)=18.652 E(CDIH)=0.986 E(NCS )=0.000 E(NOE )=2.173 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10723.824 E(kin)=1483.238 temperature=100.974 | | Etotal =-12207.062 grad(E)=14.218 E(BOND)=623.063 E(ANGL)=417.028 | | E(DIHE)=708.603 E(IMPR)=68.264 E(VDW )=744.809 E(ELEC)=-15384.245 | | E(HARM)=603.571 E(CDIH)=2.572 E(NCS )=0.000 E(NOE )=9.272 | | 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)=145.787 E(kin)=102.990 temperature=7.011 | | Etotal =185.424 grad(E)=1.216 E(BOND)=67.582 E(ANGL)=68.633 | | E(DIHE)=7.043 E(IMPR)=13.855 E(VDW )=55.943 E(ELEC)=325.551 | | E(HARM)=184.333 E(CDIH)=1.010 E(NCS )=0.000 E(NOE )=2.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470983 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11019.184 E(kin)=1536.936 temperature=104.630 | | Etotal =-12556.120 grad(E)=12.729 E(BOND)=541.243 E(ANGL)=364.254 | | E(DIHE)=703.685 E(IMPR)=85.564 E(VDW )=755.455 E(ELEC)=-15607.993 | | E(HARM)=592.136 E(CDIH)=2.580 E(NCS )=0.000 E(NOE )=6.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11032.131 E(kin)=1473.173 temperature=100.289 | | Etotal =-12505.304 grad(E)=13.520 E(BOND)=593.479 E(ANGL)=423.214 | | E(DIHE)=700.819 E(IMPR)=100.828 E(VDW )=754.040 E(ELEC)=-15673.001 | | E(HARM)=584.511 E(CDIH)=2.931 E(NCS )=0.000 E(NOE )=7.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.119 E(kin)=53.751 temperature=3.659 | | Etotal =51.589 grad(E)=0.848 E(BOND)=56.706 E(ANGL)=34.955 | | E(DIHE)=2.338 E(IMPR)=10.335 E(VDW )=8.601 E(ELEC)=59.572 | | E(HARM)=30.159 E(CDIH)=0.822 E(NCS )=0.000 E(NOE )=0.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10826.593 E(kin)=1479.883 temperature=100.746 | | Etotal =-12306.476 grad(E)=13.985 E(BOND)=613.201 E(ANGL)=419.090 | | E(DIHE)=706.008 E(IMPR)=79.119 E(VDW )=747.886 E(ELEC)=-15480.497 | | E(HARM)=597.218 E(CDIH)=2.692 E(NCS )=0.000 E(NOE )=8.806 | | 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 150 steps ----------------------- | E(kin)+E(total)=188.039 E(kin)=89.760 temperature=6.111 | | Etotal =208.746 grad(E)=1.155 E(BOND)=65.660 E(ANGL)=59.633 | | E(DIHE)=6.954 E(IMPR)=19.981 E(VDW )=46.152 E(ELEC)=300.612 | | E(HARM)=151.778 E(CDIH)=0.967 E(NCS )=0.000 E(NOE )=2.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471404 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11084.093 E(kin)=1421.818 temperature=96.793 | | Etotal =-12505.911 grad(E)=13.794 E(BOND)=578.397 E(ANGL)=403.749 | | E(DIHE)=708.278 E(IMPR)=58.107 E(VDW )=740.467 E(ELEC)=-15603.022 | | E(HARM)=593.431 E(CDIH)=3.063 E(NCS )=0.000 E(NOE )=11.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11066.954 E(kin)=1477.972 temperature=100.615 | | Etotal =-12544.925 grad(E)=13.502 E(BOND)=583.105 E(ANGL)=402.586 | | E(DIHE)=705.742 E(IMPR)=70.593 E(VDW )=741.058 E(ELEC)=-15658.898 | | E(HARM)=597.864 E(CDIH)=2.808 E(NCS )=0.000 E(NOE )=10.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.370 E(kin)=40.153 temperature=2.734 | | Etotal =38.021 grad(E)=0.622 E(BOND)=50.274 E(ANGL)=24.845 | | E(DIHE)=1.948 E(IMPR)=9.206 E(VDW )=8.924 E(ELEC)=47.484 | | E(HARM)=9.975 E(CDIH)=0.991 E(NCS )=0.000 E(NOE )=2.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10886.683 E(kin)=1479.405 temperature=100.713 | | Etotal =-12366.089 grad(E)=13.864 E(BOND)=605.677 E(ANGL)=414.964 | | E(DIHE)=705.942 E(IMPR)=76.987 E(VDW )=746.179 E(ELEC)=-15525.097 | | E(HARM)=597.379 E(CDIH)=2.721 E(NCS )=0.000 E(NOE )=9.159 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=193.460 E(kin)=80.289 temperature=5.466 | | Etotal =209.054 grad(E)=1.068 E(BOND)=63.523 E(ANGL)=53.596 | | E(DIHE)=6.101 E(IMPR)=18.282 E(VDW )=40.325 E(ELEC)=272.593 | | E(HARM)=131.538 E(CDIH)=0.974 E(NCS )=0.000 E(NOE )=2.495 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -1.99705 7.76666 17.01002 velocity [A/ps] : -0.02103 0.02751 0.02215 ang. mom. [amu A/ps] : -57449.24658-132519.07908 48326.20252 kin. ener. [Kcal/mol] : 0.49773 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: 4928 atoms have been selected out of 4928 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4928 atoms have been selected out of 4928 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1893 atoms have been selected out of 4928 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 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= 14784 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -1.99705 7.76666 17.01002 velocity [A/ps] : 0.02406 0.02491 0.01571 ang. mom. [amu A/ps] : 134611.94314 -27310.09611 178823.55911 kin. ener. [Kcal/mol] : 0.42574 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -1.99705 7.76666 17.01002 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)=-10145.450 E(kin)=2953.892 temperature=201.091 | | Etotal =-13099.342 grad(E)=13.650 E(BOND)=578.397 E(ANGL)=403.749 | | E(DIHE)=708.278 E(IMPR)=58.107 E(VDW )=740.467 E(ELEC)=-15603.022 | | E(HARM)=0.000 E(CDIH)=3.063 E(NCS )=0.000 E(NOE )=11.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471772 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8340.131 E(kin)=2767.849 temperature=188.426 | | Etotal =-11107.980 grad(E)=23.135 E(BOND)=1209.610 E(ANGL)=794.595 | | E(DIHE)=691.727 E(IMPR)=81.412 E(VDW )=667.032 E(ELEC)=-15589.140 | | E(HARM)=1020.560 E(CDIH)=5.167 E(NCS )=0.000 E(NOE )=11.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9039.813 E(kin)=2644.712 temperature=180.043 | | Etotal =-11684.524 grad(E)=20.921 E(BOND)=1013.425 E(ANGL)=704.267 | | E(DIHE)=696.728 E(IMPR)=73.988 E(VDW )=728.466 E(ELEC)=-15709.480 | | E(HARM)=793.036 E(CDIH)=3.864 E(NCS )=0.000 E(NOE )=11.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=580.935 E(kin)=188.789 temperature=12.852 | | Etotal =486.569 grad(E)=2.067 E(BOND)=117.437 E(ANGL)=97.126 | | E(DIHE)=5.652 E(IMPR)=5.781 E(VDW )=49.438 E(ELEC)=82.161 | | E(HARM)=371.577 E(CDIH)=1.788 E(NCS )=0.000 E(NOE )=1.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471721 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8443.455 E(kin)=2853.418 temperature=194.251 | | Etotal =-11296.873 grad(E)=23.500 E(BOND)=1096.743 E(ANGL)=872.905 | | E(DIHE)=687.090 E(IMPR)=87.317 E(VDW )=757.568 E(ELEC)=-15779.741 | | E(HARM)=966.371 E(CDIH)=3.565 E(NCS )=0.000 E(NOE )=11.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8380.105 E(kin)=2959.478 temperature=201.471 | | Etotal =-11339.583 grad(E)=22.185 E(BOND)=1097.674 E(ANGL)=800.028 | | E(DIHE)=690.709 E(IMPR)=87.396 E(VDW )=747.282 E(ELEC)=-15745.142 | | E(HARM)=967.773 E(CDIH)=4.511 E(NCS )=0.000 E(NOE )=10.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.331 E(kin)=126.793 temperature=8.632 | | Etotal =128.139 grad(E)=1.423 E(BOND)=89.857 E(ANGL)=73.599 | | E(DIHE)=3.182 E(IMPR)=2.155 E(VDW )=29.904 E(ELEC)=72.130 | | E(HARM)=11.675 E(CDIH)=0.883 E(NCS )=0.000 E(NOE )=1.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8709.959 E(kin)=2802.095 temperature=190.757 | | Etotal =-11512.053 grad(E)=21.553 E(BOND)=1055.550 E(ANGL)=752.148 | | E(DIHE)=693.718 E(IMPR)=80.692 E(VDW )=737.874 E(ELEC)=-15727.311 | | E(HARM)=880.405 E(CDIH)=4.188 E(NCS )=0.000 E(NOE )=10.684 | | 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 100 steps ----------------------- | E(kin)+E(total)=527.598 E(kin)=225.007 temperature=15.318 | | Etotal =395.387 grad(E)=1.884 E(BOND)=112.727 E(ANGL)=98.578 | | E(DIHE)=5.486 E(IMPR)=7.999 E(VDW )=41.924 E(ELEC)=79.338 | | E(HARM)=277.013 E(CDIH)=1.447 E(NCS )=0.000 E(NOE )=1.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471277 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8330.365 E(kin)=2999.520 temperature=204.197 | | Etotal =-11329.885 grad(E)=21.390 E(BOND)=1035.867 E(ANGL)=749.631 | | E(DIHE)=701.669 E(IMPR)=75.525 E(VDW )=686.069 E(ELEC)=-15499.624 | | E(HARM)=905.862 E(CDIH)=3.689 E(NCS )=0.000 E(NOE )=11.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8398.231 E(kin)=2922.020 temperature=198.921 | | Etotal =-11320.252 grad(E)=22.009 E(BOND)=1080.796 E(ANGL)=789.444 | | E(DIHE)=696.009 E(IMPR)=78.900 E(VDW )=734.071 E(ELEC)=-15613.368 | | E(HARM)=898.465 E(CDIH)=4.048 E(NCS )=0.000 E(NOE )=11.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.146 E(kin)=112.223 temperature=7.640 | | Etotal =113.551 grad(E)=1.236 E(BOND)=92.709 E(ANGL)=61.907 | | E(DIHE)=3.355 E(IMPR)=2.966 E(VDW )=23.225 E(ELEC)=91.246 | | E(HARM)=30.010 E(CDIH)=1.014 E(NCS )=0.000 E(NOE )=1.774 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8606.050 E(kin)=2842.070 temperature=193.479 | | Etotal =-11448.120 grad(E)=21.705 E(BOND)=1063.965 E(ANGL)=764.580 | | E(DIHE)=694.482 E(IMPR)=80.095 E(VDW )=736.606 E(ELEC)=-15689.330 | | E(HARM)=886.425 E(CDIH)=4.141 E(NCS )=0.000 E(NOE )=10.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=455.489 E(kin)=202.845 temperature=13.809 | | Etotal =341.604 grad(E)=1.709 E(BOND)=107.137 E(ANGL)=89.805 | | E(DIHE)=4.998 E(IMPR)=6.804 E(VDW )=36.807 E(ELEC)=99.281 | | E(HARM)=227.002 E(CDIH)=1.320 E(NCS )=0.000 E(NOE )=1.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471500 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8443.848 E(kin)=2909.186 temperature=198.048 | | Etotal =-11353.034 grad(E)=22.183 E(BOND)=1104.220 E(ANGL)=717.036 | | E(DIHE)=718.211 E(IMPR)=68.313 E(VDW )=781.198 E(ELEC)=-15565.990 | | E(HARM)=813.639 E(CDIH)=2.623 E(NCS )=0.000 E(NOE )=7.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8377.984 E(kin)=2957.070 temperature=201.308 | | Etotal =-11335.054 grad(E)=22.049 E(BOND)=1075.386 E(ANGL)=758.836 | | E(DIHE)=708.741 E(IMPR)=72.560 E(VDW )=724.110 E(ELEC)=-15582.575 | | E(HARM)=890.498 E(CDIH)=4.259 E(NCS )=0.000 E(NOE )=13.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.376 E(kin)=74.731 temperature=5.087 | | Etotal =79.293 grad(E)=0.826 E(BOND)=71.693 E(ANGL)=47.127 | | E(DIHE)=5.944 E(IMPR)=2.706 E(VDW )=24.783 E(ELEC)=64.371 | | E(HARM)=35.853 E(CDIH)=1.724 E(NCS )=0.000 E(NOE )=2.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8549.033 E(kin)=2870.820 temperature=195.436 | | Etotal =-11419.853 grad(E)=21.791 E(BOND)=1066.820 E(ANGL)=763.144 | | E(DIHE)=698.047 E(IMPR)=78.211 E(VDW )=733.482 E(ELEC)=-15662.641 | | E(HARM)=887.443 E(CDIH)=4.170 E(NCS )=0.000 E(NOE )=11.470 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=406.922 E(kin)=186.375 temperature=12.688 | | Etotal =302.471 grad(E)=1.544 E(BOND)=99.590 E(ANGL)=81.303 | | E(DIHE)=8.105 E(IMPR)=6.870 E(VDW )=34.625 E(ELEC)=102.787 | | E(HARM)=197.413 E(CDIH)=1.433 E(NCS )=0.000 E(NOE )=2.059 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.00033 7.77098 17.01043 velocity [A/ps] : -0.00883 0.01943 0.01908 ang. mom. [amu A/ps] : -26465.82517-120795.42687-181831.75330 kin. ener. [Kcal/mol] : 0.24126 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: 4928 atoms have been selected out of 4928 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4928 atoms have been selected out of 4928 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1893 atoms have been selected out of 4928 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 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= 14784 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.00033 7.77098 17.01043 velocity [A/ps] : -0.04381 0.02228 -0.02096 ang. mom. [amu A/ps] : 196023.48914 228504.15263 121083.83814 kin. ener. [Kcal/mol] : 0.84068 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.00033 7.77098 17.01043 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)=-7602.128 E(kin)=4564.544 temperature=310.739 | | Etotal =-12166.673 grad(E)=21.822 E(BOND)=1104.220 E(ANGL)=717.036 | | E(DIHE)=718.211 E(IMPR)=68.313 E(VDW )=781.198 E(ELEC)=-15565.990 | | E(HARM)=0.000 E(CDIH)=2.623 E(NCS )=0.000 E(NOE )=7.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471874 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5488.948 E(kin)=4199.259 temperature=285.872 | | Etotal =-9688.206 grad(E)=29.503 E(BOND)=1797.266 E(ANGL)=1154.006 | | E(DIHE)=713.925 E(IMPR)=90.938 E(VDW )=672.316 E(ELEC)=-15485.386 | | E(HARM)=1349.269 E(CDIH)=4.348 E(NCS )=0.000 E(NOE )=15.111 | | 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)=-6385.060 E(kin)=4058.117 temperature=276.263 | | Etotal =-10443.177 grad(E)=27.172 E(BOND)=1504.734 E(ANGL)=1022.544 | | E(DIHE)=714.152 E(IMPR)=84.947 E(VDW )=737.134 E(ELEC)=-15578.404 | | E(HARM)=1049.920 E(CDIH)=5.742 E(NCS )=0.000 E(NOE )=16.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=715.585 E(kin)=200.370 temperature=13.641 | | Etotal =639.829 grad(E)=1.701 E(BOND)=122.418 E(ANGL)=108.611 | | E(DIHE)=2.453 E(IMPR)=7.130 E(VDW )=54.444 E(ELEC)=103.856 | | E(HARM)=470.207 E(CDIH)=1.876 E(NCS )=0.000 E(NOE )=5.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472054 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5516.654 E(kin)=4349.969 temperature=296.132 | | Etotal =-9866.624 grad(E)=29.617 E(BOND)=1670.458 E(ANGL)=1257.247 | | E(DIHE)=705.249 E(IMPR)=105.408 E(VDW )=789.874 E(ELEC)=-15673.130 | | E(HARM)=1259.309 E(CDIH)=5.148 E(NCS )=0.000 E(NOE )=13.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5500.936 E(kin)=4415.799 temperature=300.613 | | Etotal =-9916.736 grad(E)=28.633 E(BOND)=1644.717 E(ANGL)=1149.939 | | E(DIHE)=711.326 E(IMPR)=101.891 E(VDW )=741.424 E(ELEC)=-15541.157 | | E(HARM)=1252.976 E(CDIH)=5.900 E(NCS )=0.000 E(NOE )=16.247 | | 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)=26.790 E(kin)=107.742 temperature=7.335 | | Etotal =107.534 grad(E)=1.050 E(BOND)=92.528 E(ANGL)=74.306 | | E(DIHE)=4.365 E(IMPR)=3.024 E(VDW )=34.305 E(ELEC)=76.484 | | E(HARM)=24.621 E(CDIH)=1.485 E(NCS )=0.000 E(NOE )=2.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5942.998 E(kin)=4236.958 temperature=288.438 | | Etotal =-10179.956 grad(E)=27.902 E(BOND)=1574.726 E(ANGL)=1086.242 | | E(DIHE)=712.739 E(IMPR)=93.419 E(VDW )=739.279 E(ELEC)=-15559.781 | | E(HARM)=1151.448 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=16.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=672.167 E(kin)=240.546 temperature=16.376 | | Etotal =528.921 grad(E)=1.591 E(BOND)=129.122 E(ANGL)=112.766 | | E(DIHE)=3.812 E(IMPR)=10.088 E(VDW )=45.553 E(ELEC)=93.085 | | E(HARM)=348.078 E(CDIH)=1.694 E(NCS )=0.000 E(NOE )=3.897 | | 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 471835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471352 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5539.021 E(kin)=4447.985 temperature=302.804 | | Etotal =-9987.007 grad(E)=27.909 E(BOND)=1537.254 E(ANGL)=1139.766 | | E(DIHE)=698.906 E(IMPR)=95.849 E(VDW )=761.912 E(ELEC)=-15398.670 | | E(HARM)=1161.359 E(CDIH)=3.548 E(NCS )=0.000 E(NOE )=13.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5544.201 E(kin)=4411.427 temperature=300.315 | | Etotal =-9955.628 grad(E)=28.496 E(BOND)=1616.778 E(ANGL)=1148.767 | | E(DIHE)=700.827 E(IMPR)=93.493 E(VDW )=783.451 E(ELEC)=-15525.940 | | E(HARM)=1205.629 E(CDIH)=7.306 E(NCS )=0.000 E(NOE )=14.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.911 E(kin)=91.676 temperature=6.241 | | Etotal =90.626 grad(E)=0.890 E(BOND)=73.770 E(ANGL)=58.803 | | E(DIHE)=3.678 E(IMPR)=4.479 E(VDW )=15.739 E(ELEC)=69.012 | | E(HARM)=27.403 E(CDIH)=3.157 E(NCS )=0.000 E(NOE )=3.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5810.066 E(kin)=4295.115 temperature=292.397 | | Etotal =-10105.180 grad(E)=28.100 E(BOND)=1588.743 E(ANGL)=1107.083 | | E(DIHE)=708.768 E(IMPR)=93.444 E(VDW )=754.003 E(ELEC)=-15548.500 | | E(HARM)=1169.508 E(CDIH)=6.316 E(NCS )=0.000 E(NOE )=15.455 | | 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 150 steps ----------------------- | E(kin)+E(total)=580.230 E(kin)=219.410 temperature=14.937 | | Etotal =447.689 grad(E)=1.424 E(BOND)=115.421 E(ANGL)=102.464 | | E(DIHE)=6.762 E(IMPR)=8.633 E(VDW )=43.584 E(ELEC)=87.284 | | E(HARM)=285.788 E(CDIH)=2.392 E(NCS )=0.000 E(NOE )=3.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471664 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5652.972 E(kin)=4515.954 temperature=307.431 | | Etotal =-10168.926 grad(E)=27.416 E(BOND)=1547.271 E(ANGL)=1053.465 | | E(DIHE)=718.419 E(IMPR)=93.269 E(VDW )=745.071 E(ELEC)=-15438.215 | | E(HARM)=1089.869 E(CDIH)=5.146 E(NCS )=0.000 E(NOE )=16.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5585.798 E(kin)=4427.992 temperature=301.443 | | Etotal =-10013.790 grad(E)=28.369 E(BOND)=1602.239 E(ANGL)=1117.113 | | E(DIHE)=708.914 E(IMPR)=90.981 E(VDW )=717.096 E(ELEC)=-15447.153 | | E(HARM)=1177.747 E(CDIH)=5.602 E(NCS )=0.000 E(NOE )=13.671 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.405 E(kin)=67.224 temperature=4.576 | | Etotal =73.522 grad(E)=0.539 E(BOND)=76.405 E(ANGL)=40.167 | | E(DIHE)=5.048 E(IMPR)=4.036 E(VDW )=31.789 E(ELEC)=55.802 | | E(HARM)=38.617 E(CDIH)=2.454 E(NCS )=0.000 E(NOE )=1.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5753.999 E(kin)=4328.334 temperature=294.659 | | Etotal =-10082.333 grad(E)=28.167 E(BOND)=1592.117 E(ANGL)=1109.591 | | E(DIHE)=708.805 E(IMPR)=92.828 E(VDW )=744.776 E(ELEC)=-15523.163 | | E(HARM)=1171.568 E(CDIH)=6.138 E(NCS )=0.000 E(NOE )=15.009 | | 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 200 steps ----------------------- | E(kin)+E(total)=511.988 E(kin)=201.360 temperature=13.708 | | Etotal =391.454 grad(E)=1.268 E(BOND)=107.169 E(ANGL)=91.084 | | E(DIHE)=6.378 E(IMPR)=7.817 E(VDW )=43.963 E(ELEC)=91.751 | | E(HARM)=248.277 E(CDIH)=2.428 E(NCS )=0.000 E(NOE )=3.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -1.99766 7.76504 17.01043 velocity [A/ps] : -0.05781 -0.00243 0.04029 ang. mom. [amu A/ps] : -58448.32910 35304.31536 -35971.50828 kin. ener. [Kcal/mol] : 1.46385 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: 4928 atoms have been selected out of 4928 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4928 atoms have been selected out of 4928 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1893 atoms have been selected out of 4928 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 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= 14784 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -1.99766 7.76504 17.01043 velocity [A/ps] : 0.03612 0.01889 0.01381 ang. mom. [amu A/ps] : 30300.00415 212278.52287 168742.99937 kin. ener. [Kcal/mol] : 0.54553 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -1.99766 7.76504 17.01043 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)=-5442.601 E(kin)=5816.194 temperature=395.947 | | Etotal =-11258.796 grad(E)=26.924 E(BOND)=1547.271 E(ANGL)=1053.465 | | E(DIHE)=718.419 E(IMPR)=93.269 E(VDW )=745.071 E(ELEC)=-15438.215 | | E(HARM)=0.000 E(CDIH)=5.146 E(NCS )=0.000 E(NOE )=16.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472546 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2503.900 E(kin)=5692.632 temperature=387.536 | | Etotal =-8196.533 grad(E)=34.135 E(BOND)=2167.760 E(ANGL)=1534.634 | | E(DIHE)=701.745 E(IMPR)=109.914 E(VDW )=597.537 E(ELEC)=-15024.174 | | E(HARM)=1693.639 E(CDIH)=3.492 E(NCS )=0.000 E(NOE )=18.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3786.450 E(kin)=5393.969 temperature=367.204 | | Etotal =-9180.419 grad(E)=31.889 E(BOND)=1953.376 E(ANGL)=1369.930 | | E(DIHE)=712.840 E(IMPR)=100.536 E(VDW )=706.877 E(ELEC)=-15329.496 | | E(HARM)=1282.277 E(CDIH)=6.418 E(NCS )=0.000 E(NOE )=16.823 | | 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)=972.253 E(kin)=213.737 temperature=14.550 | | Etotal =875.041 grad(E)=1.640 E(BOND)=154.968 E(ANGL)=113.049 | | E(DIHE)=4.843 E(IMPR)=6.885 E(VDW )=90.387 E(ELEC)=175.431 | | E(HARM)=583.304 E(CDIH)=2.278 E(NCS )=0.000 E(NOE )=2.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472880 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2541.661 E(kin)=5826.022 temperature=396.616 | | Etotal =-8367.683 grad(E)=34.702 E(BOND)=2220.448 E(ANGL)=1587.241 | | E(DIHE)=693.966 E(IMPR)=103.884 E(VDW )=769.920 E(ELEC)=-15306.783 | | E(HARM)=1539.065 E(CDIH)=8.537 E(NCS )=0.000 E(NOE )=16.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2488.614 E(kin)=5886.666 temperature=400.745 | | Etotal =-8375.281 grad(E)=33.742 E(BOND)=2150.094 E(ANGL)=1533.786 | | E(DIHE)=701.009 E(IMPR)=106.443 E(VDW )=696.810 E(ELEC)=-15132.524 | | E(HARM)=1540.244 E(CDIH)=8.582 E(NCS )=0.000 E(NOE )=20.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.001 E(kin)=82.346 temperature=5.606 | | Etotal =90.674 grad(E)=0.654 E(BOND)=65.964 E(ANGL)=57.320 | | E(DIHE)=3.258 E(IMPR)=2.564 E(VDW )=50.513 E(ELEC)=69.746 | | E(HARM)=45.231 E(CDIH)=4.194 E(NCS )=0.000 E(NOE )=1.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3137.532 E(kin)=5640.318 temperature=383.974 | | Etotal =-8777.850 grad(E)=32.816 E(BOND)=2051.735 E(ANGL)=1451.858 | | E(DIHE)=706.924 E(IMPR)=103.489 E(VDW )=701.843 E(ELEC)=-15231.010 | | E(HARM)=1411.260 E(CDIH)=7.500 E(NCS )=0.000 E(NOE )=18.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=945.756 E(kin)=294.822 temperature=20.070 | | Etotal =740.959 grad(E)=1.555 E(BOND)=154.459 E(ANGL)=121.429 | | E(DIHE)=7.213 E(IMPR)=5.976 E(VDW )=73.390 E(ELEC)=165.891 | | E(HARM)=433.337 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=2.804 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 472698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472294 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2633.140 E(kin)=5910.812 temperature=402.388 | | Etotal =-8543.951 grad(E)=33.329 E(BOND)=2119.348 E(ANGL)=1484.798 | | E(DIHE)=696.667 E(IMPR)=99.839 E(VDW )=675.540 E(ELEC)=-15156.418 | | E(HARM)=1510.108 E(CDIH)=6.851 E(NCS )=0.000 E(NOE )=19.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2620.535 E(kin)=5891.246 temperature=401.057 | | Etotal =-8511.782 grad(E)=33.504 E(BOND)=2120.314 E(ANGL)=1507.683 | | E(DIHE)=693.808 E(IMPR)=98.564 E(VDW )=749.325 E(ELEC)=-15206.862 | | E(HARM)=1502.579 E(CDIH)=7.775 E(NCS )=0.000 E(NOE )=15.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.388 E(kin)=65.456 temperature=4.456 | | Etotal =64.478 grad(E)=0.548 E(BOND)=51.497 E(ANGL)=45.202 | | E(DIHE)=3.766 E(IMPR)=2.149 E(VDW )=49.459 E(ELEC)=54.309 | | E(HARM)=20.609 E(CDIH)=2.181 E(NCS )=0.000 E(NOE )=2.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2965.200 E(kin)=5723.961 temperature=389.668 | | Etotal =-8689.161 grad(E)=33.045 E(BOND)=2074.595 E(ANGL)=1470.466 | | E(DIHE)=702.552 E(IMPR)=101.848 E(VDW )=717.670 E(ELEC)=-15222.960 | | E(HARM)=1441.700 E(CDIH)=7.591 E(NCS )=0.000 E(NOE )=17.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=809.969 E(kin)=270.863 temperature=18.439 | | Etotal =618.976 grad(E)=1.348 E(BOND)=133.545 E(ANGL)=105.847 | | E(DIHE)=8.812 E(IMPR)=5.544 E(VDW )=70.051 E(ELEC)=139.496 | | E(HARM)=356.626 E(CDIH)=3.158 E(NCS )=0.000 E(NOE )=3.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472629 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2694.810 E(kin)=6017.689 temperature=409.664 | | Etotal =-8712.499 grad(E)=32.702 E(BOND)=2071.863 E(ANGL)=1405.969 | | E(DIHE)=723.740 E(IMPR)=101.862 E(VDW )=731.962 E(ELEC)=-15235.240 | | E(HARM)=1466.266 E(CDIH)=5.575 E(NCS )=0.000 E(NOE )=15.503 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2660.732 E(kin)=5888.319 temperature=400.857 | | Etotal =-8549.051 grad(E)=33.465 E(BOND)=2114.811 E(ANGL)=1495.603 | | E(DIHE)=710.718 E(IMPR)=106.761 E(VDW )=717.712 E(ELEC)=-15256.824 | | E(HARM)=1534.644 E(CDIH)=8.566 E(NCS )=0.000 E(NOE )=18.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.164 E(kin)=54.540 temperature=3.713 | | Etotal =56.227 grad(E)=0.412 E(BOND)=54.265 E(ANGL)=45.480 | | E(DIHE)=7.600 E(IMPR)=4.610 E(VDW )=12.984 E(ELEC)=70.397 | | E(HARM)=32.162 E(CDIH)=2.912 E(NCS )=0.000 E(NOE )=1.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2889.083 E(kin)=5765.050 temperature=392.466 | | Etotal =-8654.133 grad(E)=33.150 E(BOND)=2084.649 E(ANGL)=1476.750 | | E(DIHE)=704.594 E(IMPR)=103.076 E(VDW )=717.681 E(ELEC)=-15231.426 | | E(HARM)=1464.936 E(CDIH)=7.835 E(NCS )=0.000 E(NOE )=17.772 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=713.758 E(kin)=246.645 temperature=16.791 | | Etotal =540.203 grad(E)=1.199 E(BOND)=120.063 E(ANGL)=95.070 | | E(DIHE)=9.229 E(IMPR)=5.735 E(VDW )=61.012 E(ELEC)=126.682 | | E(HARM)=311.873 E(CDIH)=3.127 E(NCS )=0.000 E(NOE )=2.959 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.00244 7.76326 17.01017 velocity [A/ps] : -0.05299 -0.03187 0.02692 ang. mom. [amu A/ps] : 79731.45217 -59450.17805 80298.31520 kin. ener. [Kcal/mol] : 1.33937 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: 4928 atoms have been selected out of 4928 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4928 atoms have been selected out of 4928 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1893 atoms have been selected out of 4928 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 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= 14784 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.00244 7.76326 17.01017 velocity [A/ps] : -0.00299 -0.03718 0.00618 ang. mom. [amu A/ps] : 69994.66098 249878.68391-199267.59719 kin. ener. [Kcal/mol] : 0.42087 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.00244 7.76326 17.01017 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)=-2819.383 E(kin)=7359.382 temperature=501.002 | | Etotal =-10178.765 grad(E)=32.219 E(BOND)=2071.863 E(ANGL)=1405.969 | | E(DIHE)=723.740 E(IMPR)=101.862 E(VDW )=731.962 E(ELEC)=-15235.240 | | E(HARM)=0.000 E(CDIH)=5.575 E(NCS )=0.000 E(NOE )=15.503 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 472575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472720 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=454.702 E(kin)=7238.446 temperature=492.769 | | Etotal =-6783.744 grad(E)=38.137 E(BOND)=2680.902 E(ANGL)=1950.807 | | E(DIHE)=696.968 E(IMPR)=122.658 E(VDW )=529.021 E(ELEC)=-14840.842 | | E(HARM)=2049.649 E(CDIH)=10.107 E(NCS )=0.000 E(NOE )=16.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1026.009 E(kin)=6806.049 temperature=463.333 | | Etotal =-7832.058 grad(E)=36.292 E(BOND)=2428.842 E(ANGL)=1741.142 | | E(DIHE)=710.056 E(IMPR)=114.684 E(VDW )=684.958 E(ELEC)=-15082.216 | | E(HARM)=1542.394 E(CDIH)=9.522 E(NCS )=0.000 E(NOE )=18.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1105.215 E(kin)=245.433 temperature=16.708 | | Etotal =1021.042 grad(E)=1.552 E(BOND)=174.495 E(ANGL)=138.901 | | E(DIHE)=7.053 E(IMPR)=3.816 E(VDW )=108.715 E(ELEC)=178.872 | | E(HARM)=708.465 E(CDIH)=3.683 E(NCS )=0.000 E(NOE )=4.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473342 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=295.223 E(kin)=7323.725 temperature=498.575 | | Etotal =-7028.502 grad(E)=38.793 E(BOND)=2719.099 E(ANGL)=1955.571 | | E(DIHE)=691.557 E(IMPR)=118.715 E(VDW )=764.272 E(ELEC)=-15191.874 | | E(HARM)=1881.814 E(CDIH)=11.594 E(NCS )=0.000 E(NOE )=20.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=385.469 E(kin)=7375.700 temperature=502.113 | | Etotal =-6990.232 grad(E)=38.162 E(BOND)=2653.767 E(ANGL)=1914.097 | | E(DIHE)=696.438 E(IMPR)=120.899 E(VDW )=658.186 E(ELEC)=-14951.989 | | E(HARM)=1890.976 E(CDIH)=9.499 E(NCS )=0.000 E(NOE )=17.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.637 E(kin)=79.048 temperature=5.381 | | Etotal =93.581 grad(E)=0.559 E(BOND)=82.515 E(ANGL)=72.603 | | E(DIHE)=2.607 E(IMPR)=3.367 E(VDW )=79.015 E(ELEC)=96.476 | | E(HARM)=43.592 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=2.752 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-320.270 E(kin)=7090.875 temperature=482.723 | | Etotal =-7411.145 grad(E)=37.227 E(BOND)=2541.304 E(ANGL)=1827.619 | | E(DIHE)=703.247 E(IMPR)=117.792 E(VDW )=671.572 E(ELEC)=-15017.102 | | E(HARM)=1716.685 E(CDIH)=9.510 E(NCS )=0.000 E(NOE )=18.228 | | 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 100 steps ----------------------- | E(kin)+E(total)=1053.686 E(kin)=338.184 temperature=23.022 | | Etotal =838.337 grad(E)=1.495 E(BOND)=176.851 E(ANGL)=140.573 | | E(DIHE)=8.639 E(IMPR)=4.755 E(VDW )=95.971 E(ELEC)=157.769 | | E(HARM)=531.309 E(CDIH)=3.069 E(NCS )=0.000 E(NOE )=3.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473597 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=269.208 E(kin)=7305.741 temperature=497.351 | | Etotal =-7036.533 grad(E)=37.871 E(BOND)=2597.582 E(ANGL)=1865.757 | | E(DIHE)=707.846 E(IMPR)=117.423 E(VDW )=703.149 E(ELEC)=-14838.357 | | E(HARM)=1787.912 E(CDIH)=8.026 E(NCS )=0.000 E(NOE )=14.130 | | 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)=225.047 E(kin)=7345.091 temperature=500.029 | | Etotal =-7120.044 grad(E)=37.972 E(BOND)=2625.404 E(ANGL)=1892.120 | | E(DIHE)=692.370 E(IMPR)=115.028 E(VDW )=758.838 E(ELEC)=-15045.543 | | E(HARM)=1806.239 E(CDIH)=8.837 E(NCS )=0.000 E(NOE )=26.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.174 E(kin)=79.045 temperature=5.381 | | Etotal =80.462 grad(E)=0.573 E(BOND)=67.645 E(ANGL)=60.150 | | E(DIHE)=6.040 E(IMPR)=1.319 E(VDW )=39.255 E(ELEC)=106.321 | | E(HARM)=47.251 E(CDIH)=3.760 E(NCS )=0.000 E(NOE )=7.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-138.498 E(kin)=7175.613 temperature=488.492 | | Etotal =-7314.111 grad(E)=37.475 E(BOND)=2569.337 E(ANGL)=1849.119 | | E(DIHE)=699.621 E(IMPR)=116.870 E(VDW )=700.661 E(ELEC)=-15026.582 | | E(HARM)=1746.536 E(CDIH)=9.286 E(NCS )=0.000 E(NOE )=21.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=898.033 E(kin)=304.450 temperature=20.726 | | Etotal =699.663 grad(E)=1.313 E(BOND)=154.751 E(ANGL)=123.711 | | E(DIHE)=9.392 E(IMPR)=4.165 E(VDW )=91.358 E(ELEC)=143.325 | | E(HARM)=436.714 E(CDIH)=3.331 E(NCS )=0.000 E(NOE )=6.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472224 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=149.444 E(kin)=7483.750 temperature=509.469 | | Etotal =-7334.306 grad(E)=37.128 E(BOND)=2522.212 E(ANGL)=1780.017 | | E(DIHE)=720.038 E(IMPR)=115.188 E(VDW )=693.967 E(ELEC)=-14876.168 | | E(HARM)=1675.234 E(CDIH)=9.731 E(NCS )=0.000 E(NOE )=25.474 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=250.498 E(kin)=7370.061 temperature=501.729 | | Etotal =-7119.564 grad(E)=38.023 E(BOND)=2615.478 E(ANGL)=1856.836 | | E(DIHE)=707.622 E(IMPR)=115.380 E(VDW )=698.309 E(ELEC)=-14924.204 | | E(HARM)=1786.455 E(CDIH)=8.347 E(NCS )=0.000 E(NOE )=16.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.298 E(kin)=76.596 temperature=5.214 | | Etotal =97.806 grad(E)=0.677 E(BOND)=81.986 E(ANGL)=63.244 | | E(DIHE)=6.177 E(IMPR)=3.136 E(VDW )=14.130 E(ELEC)=79.511 | | E(HARM)=43.176 E(CDIH)=2.784 E(NCS )=0.000 E(NOE )=5.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-41.249 E(kin)=7224.225 temperature=491.801 | | Etotal =-7265.474 grad(E)=37.612 E(BOND)=2580.872 E(ANGL)=1851.049 | | E(DIHE)=701.622 E(IMPR)=116.498 E(VDW )=700.073 E(ELEC)=-15000.988 | | E(HARM)=1756.516 E(CDIH)=9.051 E(NCS )=0.000 E(NOE )=19.833 | | 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 200 steps ----------------------- | E(kin)+E(total)=796.032 E(kin)=279.416 temperature=19.022 | | Etotal =613.706 grad(E)=1.210 E(BOND)=141.564 E(ANGL)=111.756 | | E(DIHE)=9.365 E(IMPR)=3.986 E(VDW )=79.439 E(ELEC)=137.667 | | E(HARM)=379.215 E(CDIH)=3.229 E(NCS )=0.000 E(NOE )=6.680 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 velocity [A/ps] : -0.02348 0.04668 -0.03563 ang. mom. [amu A/ps] : -11409.18324 46130.37130 -63831.66980 kin. ener. [Kcal/mol] : 1.17788 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: 4928 atoms have been selected out of 4928 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4928 atoms have been selected out of 4928 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4928 SELRPN: 0 atoms have been selected out of 4928 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 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= 14784 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 velocity [A/ps] : -0.05220 -0.02017 0.02909 ang. mom. [amu A/ps] :-212323.16721 30913.03882-117244.93808 kin. ener. [Kcal/mol] : 1.17127 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 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 12337 exclusions, 4145 interactions(1-4) and 8192 GB exclusions NBONDS: found 472198 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)=-179.274 E(kin)=7390.190 temperature=503.100 | | Etotal =-7569.464 grad(E)=36.770 E(BOND)=2522.212 E(ANGL)=1780.017 | | E(DIHE)=2160.114 E(IMPR)=115.188 E(VDW )=693.967 E(ELEC)=-14876.168 | | E(HARM)=0.000 E(CDIH)=9.731 E(NCS )=0.000 E(NOE )=25.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473790 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-464.159 E(kin)=7430.748 temperature=505.861 | | Etotal =-7894.907 grad(E)=36.453 E(BOND)=2338.654 E(ANGL)=2056.556 | | E(DIHE)=1748.871 E(IMPR)=141.541 E(VDW )=610.496 E(ELEC)=-14836.303 | | E(HARM)=0.000 E(CDIH)=7.414 E(NCS )=0.000 E(NOE )=37.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-243.933 E(kin)=7380.463 temperature=502.437 | | Etotal =-7624.396 grad(E)=36.621 E(BOND)=2468.615 E(ANGL)=1981.338 | | E(DIHE)=1927.825 E(IMPR)=130.273 E(VDW )=733.603 E(ELEC)=-14899.975 | | E(HARM)=0.000 E(CDIH)=10.890 E(NCS )=0.000 E(NOE )=23.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.003 E(kin)=88.847 temperature=6.048 | | Etotal =147.959 grad(E)=0.428 E(BOND)=82.789 E(ANGL)=75.270 | | E(DIHE)=117.336 E(IMPR)=9.981 E(VDW )=68.543 E(ELEC)=60.354 | | E(HARM)=0.000 E(CDIH)=3.001 E(NCS )=0.000 E(NOE )=4.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477737 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1040.623 E(kin)=7397.908 temperature=503.625 | | Etotal =-8438.531 grad(E)=35.989 E(BOND)=2253.796 E(ANGL)=2059.752 | | E(DIHE)=1654.333 E(IMPR)=141.512 E(VDW )=588.622 E(ELEC)=-15196.147 | | E(HARM)=0.000 E(CDIH)=14.903 E(NCS )=0.000 E(NOE )=44.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-785.092 E(kin)=7416.284 temperature=504.876 | | Etotal =-8201.376 grad(E)=35.949 E(BOND)=2382.590 E(ANGL)=2057.959 | | E(DIHE)=1699.882 E(IMPR)=144.804 E(VDW )=618.052 E(ELEC)=-15155.963 | | E(HARM)=0.000 E(CDIH)=13.229 E(NCS )=0.000 E(NOE )=38.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=160.806 E(kin)=73.328 temperature=4.992 | | Etotal =165.011 grad(E)=0.538 E(BOND)=81.097 E(ANGL)=54.420 | | E(DIHE)=21.671 E(IMPR)=5.512 E(VDW )=17.866 E(ELEC)=115.270 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=4.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-514.513 E(kin)=7398.374 temperature=503.657 | | Etotal =-7912.886 grad(E)=36.285 E(BOND)=2425.603 E(ANGL)=2019.649 | | E(DIHE)=1813.853 E(IMPR)=137.539 E(VDW )=675.827 E(ELEC)=-15027.969 | | E(HARM)=0.000 E(CDIH)=12.059 E(NCS )=0.000 E(NOE )=30.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=301.409 E(kin)=83.404 temperature=5.678 | | Etotal =328.309 grad(E)=0.591 E(BOND)=92.549 E(ANGL)=76.035 | | E(DIHE)=141.804 E(IMPR)=10.853 E(VDW )=76.464 E(ELEC)=157.631 | | E(HARM)=0.000 E(CDIH)=3.179 E(NCS )=0.000 E(NOE )=8.711 | | 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 478767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483369 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1329.421 E(kin)=7404.890 temperature=504.100 | | Etotal =-8734.310 grad(E)=36.104 E(BOND)=2271.200 E(ANGL)=2100.897 | | E(DIHE)=1590.672 E(IMPR)=154.701 E(VDW )=684.103 E(ELEC)=-15575.105 | | E(HARM)=0.000 E(CDIH)=6.526 E(NCS )=0.000 E(NOE )=32.695 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1186.155 E(kin)=7381.819 temperature=502.530 | | Etotal =-8567.974 grad(E)=35.466 E(BOND)=2332.369 E(ANGL)=2038.148 | | E(DIHE)=1601.802 E(IMPR)=152.355 E(VDW )=647.047 E(ELEC)=-15394.847 | | E(HARM)=0.000 E(CDIH)=13.435 E(NCS )=0.000 E(NOE )=41.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.606 E(kin)=60.996 temperature=4.152 | | Etotal =103.726 grad(E)=0.397 E(BOND)=59.903 E(ANGL)=65.859 | | E(DIHE)=20.798 E(IMPR)=7.971 E(VDW )=38.219 E(ELEC)=122.111 | | E(HARM)=0.000 E(CDIH)=5.871 E(NCS )=0.000 E(NOE )=5.133 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-738.393 E(kin)=7392.856 temperature=503.281 | | Etotal =-8131.249 grad(E)=36.012 E(BOND)=2394.525 E(ANGL)=2025.815 | | E(DIHE)=1743.169 E(IMPR)=142.478 E(VDW )=666.234 E(ELEC)=-15150.262 | | E(HARM)=0.000 E(CDIH)=12.518 E(NCS )=0.000 E(NOE )=34.274 | | 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 150 steps ----------------------- | E(kin)+E(total)=403.507 E(kin)=77.062 temperature=5.246 | | Etotal =413.290 grad(E)=0.659 E(BOND)=94.011 E(ANGL)=73.321 | | E(DIHE)=153.435 E(IMPR)=12.186 E(VDW )=67.593 E(ELEC)=226.818 | | E(HARM)=0.000 E(CDIH)=4.318 E(NCS )=0.000 E(NOE )=9.331 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 484560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491157 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1606.344 E(kin)=7330.711 temperature=499.051 | | Etotal =-8937.055 grad(E)=35.262 E(BOND)=2240.196 E(ANGL)=2104.445 | | E(DIHE)=1602.627 E(IMPR)=154.917 E(VDW )=746.581 E(ELEC)=-15849.421 | | E(HARM)=0.000 E(CDIH)=16.342 E(NCS )=0.000 E(NOE )=47.259 | | 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)=-1502.556 E(kin)=7376.291 temperature=502.153 | | Etotal =-8878.847 grad(E)=35.055 E(BOND)=2291.367 E(ANGL)=2070.126 | | E(DIHE)=1600.754 E(IMPR)=154.091 E(VDW )=695.332 E(ELEC)=-15742.686 | | E(HARM)=0.000 E(CDIH)=15.747 E(NCS )=0.000 E(NOE )=36.423 | | 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)=68.458 E(kin)=59.292 temperature=4.036 | | Etotal =83.715 grad(E)=0.445 E(BOND)=64.261 E(ANGL)=43.127 | | E(DIHE)=5.184 E(IMPR)=5.827 E(VDW )=28.071 E(ELEC)=64.724 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=4.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-929.434 E(kin)=7388.714 temperature=502.999 | | Etotal =-8318.148 grad(E)=35.773 E(BOND)=2368.735 E(ANGL)=2036.893 | | E(DIHE)=1707.566 E(IMPR)=145.381 E(VDW )=673.508 E(ELEC)=-15298.368 | | E(HARM)=0.000 E(CDIH)=13.325 E(NCS )=0.000 E(NOE )=34.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=482.467 E(kin)=73.377 temperature=4.995 | | Etotal =484.410 grad(E)=0.740 E(BOND)=98.266 E(ANGL)=69.751 | | E(DIHE)=146.514 E(IMPR)=12.048 E(VDW )=61.501 E(ELEC)=324.713 | | E(HARM)=0.000 E(CDIH)=4.362 E(NCS )=0.000 E(NOE )=8.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 492668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497019 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1796.382 E(kin)=7330.141 temperature=499.012 | | Etotal =-9126.523 grad(E)=34.663 E(BOND)=2252.979 E(ANGL)=2121.567 | | E(DIHE)=1562.861 E(IMPR)=169.604 E(VDW )=755.672 E(ELEC)=-16046.615 | | E(HARM)=0.000 E(CDIH)=17.452 E(NCS )=0.000 E(NOE )=39.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1690.920 E(kin)=7366.240 temperature=501.469 | | Etotal =-9057.160 grad(E)=34.851 E(BOND)=2266.972 E(ANGL)=2090.389 | | E(DIHE)=1586.303 E(IMPR)=159.927 E(VDW )=724.508 E(ELEC)=-15936.824 | | E(HARM)=0.000 E(CDIH)=13.069 E(NCS )=0.000 E(NOE )=38.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.702 E(kin)=46.968 temperature=3.197 | | Etotal =80.553 grad(E)=0.381 E(BOND)=53.003 E(ANGL)=33.776 | | E(DIHE)=14.054 E(IMPR)=6.116 E(VDW )=49.017 E(ELEC)=87.355 | | E(HARM)=0.000 E(CDIH)=5.570 E(NCS )=0.000 E(NOE )=5.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1081.731 E(kin)=7384.220 temperature=502.693 | | Etotal =-8465.951 grad(E)=35.588 E(BOND)=2348.383 E(ANGL)=2047.592 | | E(DIHE)=1683.313 E(IMPR)=148.290 E(VDW )=683.708 E(ELEC)=-15426.059 | | E(HARM)=0.000 E(CDIH)=13.274 E(NCS )=0.000 E(NOE )=35.548 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=528.946 E(kin)=69.494 temperature=4.731 | | Etotal =525.740 grad(E)=0.776 E(BOND)=99.718 E(ANGL)=67.662 | | E(DIHE)=139.876 E(IMPR)=12.548 E(VDW )=62.630 E(ELEC)=388.712 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=8.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 498748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505498 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1879.260 E(kin)=7374.783 temperature=502.051 | | Etotal =-9254.043 grad(E)=34.539 E(BOND)=2265.170 E(ANGL)=2066.210 | | E(DIHE)=1565.816 E(IMPR)=169.382 E(VDW )=809.739 E(ELEC)=-16185.465 | | E(HARM)=0.000 E(CDIH)=18.110 E(NCS )=0.000 E(NOE )=36.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1790.052 E(kin)=7355.515 temperature=500.739 | | Etotal =-9145.566 grad(E)=34.784 E(BOND)=2256.322 E(ANGL)=2123.997 | | E(DIHE)=1565.280 E(IMPR)=171.190 E(VDW )=770.477 E(ELEC)=-16089.004 | | E(HARM)=0.000 E(CDIH)=15.515 E(NCS )=0.000 E(NOE )=40.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.614 E(kin)=31.096 temperature=2.117 | | Etotal =57.581 grad(E)=0.153 E(BOND)=45.004 E(ANGL)=36.811 | | E(DIHE)=8.058 E(IMPR)=6.592 E(VDW )=23.526 E(ELEC)=36.817 | | E(HARM)=0.000 E(CDIH)=4.824 E(NCS )=0.000 E(NOE )=5.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1199.785 E(kin)=7379.435 temperature=502.368 | | Etotal =-8579.220 grad(E)=35.454 E(BOND)=2333.039 E(ANGL)=2060.326 | | E(DIHE)=1663.641 E(IMPR)=152.107 E(VDW )=698.170 E(ELEC)=-15536.550 | | E(HARM)=0.000 E(CDIH)=13.647 E(NCS )=0.000 E(NOE )=36.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=550.543 E(kin)=65.575 temperature=4.464 | | Etotal =543.173 grad(E)=0.772 E(BOND)=99.001 E(ANGL)=69.655 | | E(DIHE)=135.093 E(IMPR)=14.536 E(VDW )=66.383 E(ELEC)=432.645 | | E(HARM)=0.000 E(CDIH)=4.737 E(NCS )=0.000 E(NOE )=7.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 507460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514115 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-2096.439 E(kin)=7353.903 temperature=500.629 | | Etotal =-9450.342 grad(E)=34.357 E(BOND)=2280.574 E(ANGL)=2002.724 | | E(DIHE)=1554.814 E(IMPR)=167.223 E(VDW )=778.605 E(ELEC)=-16292.113 | | E(HARM)=0.000 E(CDIH)=15.531 E(NCS )=0.000 E(NOE )=42.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1956.810 E(kin)=7371.681 temperature=501.840 | | Etotal =-9328.491 grad(E)=34.626 E(BOND)=2243.433 E(ANGL)=2056.117 | | E(DIHE)=1562.240 E(IMPR)=171.995 E(VDW )=760.134 E(ELEC)=-16173.221 | | E(HARM)=0.000 E(CDIH)=14.212 E(NCS )=0.000 E(NOE )=36.599 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.653 E(kin)=39.614 temperature=2.697 | | Etotal =85.399 grad(E)=0.263 E(BOND)=52.358 E(ANGL)=38.593 | | E(DIHE)=7.460 E(IMPR)=5.372 E(VDW )=30.158 E(ELEC)=44.876 | | E(HARM)=0.000 E(CDIH)=3.254 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 350 steps ----------------------------- | E(kin)+E(total)=-1307.931 E(kin)=7378.328 temperature=502.292 | | Etotal =-8686.259 grad(E)=35.336 E(BOND)=2320.239 E(ANGL)=2059.725 | | E(DIHE)=1649.155 E(IMPR)=154.948 E(VDW )=707.022 E(ELEC)=-15627.503 | | E(HARM)=0.000 E(CDIH)=13.728 E(NCS )=0.000 E(NOE )=36.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=574.968 E(kin)=62.589 temperature=4.261 | | Etotal =568.045 grad(E)=0.778 E(BOND)=98.873 E(ANGL)=66.133 | | E(DIHE)=130.038 E(IMPR)=15.286 E(VDW )=66.161 E(ELEC)=458.654 | | E(HARM)=0.000 E(CDIH)=4.559 E(NCS )=0.000 E(NOE )=7.565 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 515822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521663 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2146.735 E(kin)=7391.816 temperature=503.210 | | Etotal =-9538.551 grad(E)=33.786 E(BOND)=2209.253 E(ANGL)=1951.638 | | E(DIHE)=1557.459 E(IMPR)=171.113 E(VDW )=590.640 E(ELEC)=-16066.518 | | E(HARM)=0.000 E(CDIH)=13.408 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2140.339 E(kin)=7349.968 temperature=500.361 | | Etotal =-9490.307 grad(E)=34.408 E(BOND)=2214.302 E(ANGL)=2008.106 | | E(DIHE)=1562.626 E(IMPR)=172.822 E(VDW )=683.868 E(ELEC)=-16183.705 | | E(HARM)=0.000 E(CDIH)=13.478 E(NCS )=0.000 E(NOE )=38.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.832 E(kin)=43.863 temperature=2.986 | | Etotal =52.896 grad(E)=0.318 E(BOND)=52.380 E(ANGL)=32.552 | | E(DIHE)=8.614 E(IMPR)=4.083 E(VDW )=62.237 E(ELEC)=97.491 | | E(HARM)=0.000 E(CDIH)=4.898 E(NCS )=0.000 E(NOE )=2.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1411.982 E(kin)=7374.783 temperature=502.051 | | Etotal =-8786.765 grad(E)=35.220 E(BOND)=2306.996 E(ANGL)=2053.273 | | E(DIHE)=1638.339 E(IMPR)=157.182 E(VDW )=704.128 E(ELEC)=-15697.028 | | E(HARM)=0.000 E(CDIH)=13.697 E(NCS )=0.000 E(NOE )=36.649 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=604.320 E(kin)=61.287 temperature=4.172 | | Etotal =594.475 grad(E)=0.798 E(BOND)=100.619 E(ANGL)=65.198 | | E(DIHE)=124.998 E(IMPR)=15.540 E(VDW )=66.128 E(ELEC)=468.073 | | E(HARM)=0.000 E(CDIH)=4.604 E(NCS )=0.000 E(NOE )=7.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 523935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531220 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2161.042 E(kin)=7386.790 temperature=502.868 | | Etotal =-9547.833 grad(E)=33.798 E(BOND)=2273.846 E(ANGL)=1935.730 | | E(DIHE)=1529.154 E(IMPR)=173.684 E(VDW )=676.681 E(ELEC)=-16201.606 | | E(HARM)=0.000 E(CDIH)=10.805 E(NCS )=0.000 E(NOE )=53.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2158.727 E(kin)=7347.398 temperature=500.187 | | Etotal =-9506.124 grad(E)=34.301 E(BOND)=2200.592 E(ANGL)=1999.478 | | E(DIHE)=1544.051 E(IMPR)=166.243 E(VDW )=642.187 E(ELEC)=-16111.629 | | E(HARM)=0.000 E(CDIH)=12.221 E(NCS )=0.000 E(NOE )=40.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.311 E(kin)=48.380 temperature=3.294 | | Etotal =53.503 grad(E)=0.519 E(BOND)=55.854 E(ANGL)=38.910 | | E(DIHE)=13.330 E(IMPR)=8.416 E(VDW )=19.455 E(ELEC)=42.352 | | E(HARM)=0.000 E(CDIH)=2.553 E(NCS )=0.000 E(NOE )=5.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1494.954 E(kin)=7371.740 temperature=501.844 | | Etotal =-8866.694 grad(E)=35.118 E(BOND)=2295.174 E(ANGL)=2047.295 | | E(DIHE)=1627.863 E(IMPR)=158.189 E(VDW )=697.245 E(ELEC)=-15743.095 | | E(HARM)=0.000 E(CDIH)=13.533 E(NCS )=0.000 E(NOE )=37.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=616.215 E(kin)=60.605 temperature=4.126 | | Etotal =604.616 grad(E)=0.824 E(BOND)=102.295 E(ANGL)=65.058 | | E(DIHE)=121.598 E(IMPR)=15.186 E(VDW )=65.636 E(ELEC)=460.353 | | E(HARM)=0.000 E(CDIH)=4.447 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 532606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538961 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2157.470 E(kin)=7380.422 temperature=502.435 | | Etotal =-9537.892 grad(E)=34.090 E(BOND)=2248.647 E(ANGL)=2086.152 | | E(DIHE)=1584.227 E(IMPR)=185.919 E(VDW )=676.675 E(ELEC)=-16358.687 | | E(HARM)=0.000 E(CDIH)=10.297 E(NCS )=0.000 E(NOE )=28.879 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2178.390 E(kin)=7344.770 temperature=500.008 | | Etotal =-9523.160 grad(E)=34.242 E(BOND)=2202.308 E(ANGL)=2081.631 | | E(DIHE)=1561.972 E(IMPR)=180.669 E(VDW )=699.499 E(ELEC)=-16297.267 | | E(HARM)=0.000 E(CDIH)=13.853 E(NCS )=0.000 E(NOE )=34.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.363 E(kin)=39.508 temperature=2.690 | | Etotal =44.973 grad(E)=0.300 E(BOND)=51.021 E(ANGL)=38.253 | | E(DIHE)=16.921 E(IMPR)=3.738 E(VDW )=15.223 E(ELEC)=49.212 | | E(HARM)=0.000 E(CDIH)=4.237 E(NCS )=0.000 E(NOE )=9.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1563.297 E(kin)=7369.043 temperature=501.660 | | Etotal =-8932.340 grad(E)=35.030 E(BOND)=2285.887 E(ANGL)=2050.729 | | E(DIHE)=1621.274 E(IMPR)=160.437 E(VDW )=697.471 E(ELEC)=-15798.512 | | E(HARM)=0.000 E(CDIH)=13.565 E(NCS )=0.000 E(NOE )=36.810 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=619.549 E(kin)=59.390 temperature=4.043 | | Etotal =606.624 grad(E)=0.830 E(BOND)=102.246 E(ANGL)=63.732 | | E(DIHE)=117.162 E(IMPR)=15.951 E(VDW )=62.457 E(ELEC)=467.562 | | E(HARM)=0.000 E(CDIH)=4.428 E(NCS )=0.000 E(NOE )=7.423 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 540633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545738 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2275.718 E(kin)=7285.432 temperature=495.968 | | Etotal =-9561.149 grad(E)=34.515 E(BOND)=2232.967 E(ANGL)=2042.380 | | E(DIHE)=1542.783 E(IMPR)=166.713 E(VDW )=734.156 E(ELEC)=-16326.684 | | E(HARM)=0.000 E(CDIH)=11.528 E(NCS )=0.000 E(NOE )=35.008 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2249.293 E(kin)=7358.051 temperature=500.912 | | Etotal =-9607.344 grad(E)=34.185 E(BOND)=2196.168 E(ANGL)=2077.871 | | E(DIHE)=1566.992 E(IMPR)=174.910 E(VDW )=717.838 E(ELEC)=-16385.589 | | E(HARM)=0.000 E(CDIH)=12.511 E(NCS )=0.000 E(NOE )=31.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.379 E(kin)=38.721 temperature=2.636 | | Etotal =57.491 grad(E)=0.253 E(BOND)=37.661 E(ANGL)=29.232 | | E(DIHE)=16.388 E(IMPR)=4.504 E(VDW )=53.155 E(ELEC)=82.516 | | E(HARM)=0.000 E(CDIH)=3.114 E(NCS )=0.000 E(NOE )=3.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1625.661 E(kin)=7368.044 temperature=501.592 | | Etotal =-8993.704 grad(E)=34.953 E(BOND)=2277.731 E(ANGL)=2053.197 | | E(DIHE)=1616.339 E(IMPR)=161.753 E(VDW )=699.322 E(ELEC)=-15851.883 | | E(HARM)=0.000 E(CDIH)=13.469 E(NCS )=0.000 E(NOE )=36.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=622.983 E(kin)=57.904 temperature=3.942 | | Etotal =610.323 grad(E)=0.831 E(BOND)=101.479 E(ANGL)=61.895 | | E(DIHE)=112.902 E(IMPR)=15.826 E(VDW )=61.947 E(ELEC)=477.330 | | E(HARM)=0.000 E(CDIH)=4.335 E(NCS )=0.000 E(NOE )=7.286 | | 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 547366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553088 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2358.044 E(kin)=7327.096 temperature=498.804 | | Etotal =-9685.140 grad(E)=34.042 E(BOND)=2199.059 E(ANGL)=2100.944 | | E(DIHE)=1555.932 E(IMPR)=180.915 E(VDW )=650.960 E(ELEC)=-16429.170 | | E(HARM)=0.000 E(CDIH)=9.086 E(NCS )=0.000 E(NOE )=47.133 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2309.619 E(kin)=7355.353 temperature=500.728 | | Etotal =-9664.972 grad(E)=34.149 E(BOND)=2192.486 E(ANGL)=2048.077 | | E(DIHE)=1562.028 E(IMPR)=179.639 E(VDW )=703.119 E(ELEC)=-16404.950 | | E(HARM)=0.000 E(CDIH)=15.363 E(NCS )=0.000 E(NOE )=39.265 | | 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 50 steps ----------------------- | E(kin)+E(total)=41.063 E(kin)=28.795 temperature=1.960 | | Etotal =49.715 grad(E)=0.216 E(BOND)=42.130 E(ANGL)=30.009 | | E(DIHE)=10.956 E(IMPR)=5.767 E(VDW )=31.532 E(ELEC)=81.898 | | E(HARM)=0.000 E(CDIH)=4.827 E(NCS )=0.000 E(NOE )=3.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1682.657 E(kin)=7366.986 temperature=501.520 | | Etotal =-9049.643 grad(E)=34.886 E(BOND)=2270.627 E(ANGL)=2052.770 | | E(DIHE)=1611.813 E(IMPR)=163.243 E(VDW )=699.639 E(ELEC)=-15897.972 | | E(HARM)=0.000 E(CDIH)=13.627 E(NCS )=0.000 E(NOE )=36.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=625.812 E(kin)=56.168 temperature=3.824 | | Etotal =613.254 grad(E)=0.829 E(BOND)=100.712 E(ANGL)=59.907 | | E(DIHE)=109.179 E(IMPR)=16.025 E(VDW )=60.013 E(ELEC)=482.475 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=7.111 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 554236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560095 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2222.724 E(kin)=7356.745 temperature=500.823 | | Etotal =-9579.470 grad(E)=34.030 E(BOND)=2212.941 E(ANGL)=2019.807 | | E(DIHE)=1538.100 E(IMPR)=177.946 E(VDW )=644.495 E(ELEC)=-16219.719 | | E(HARM)=0.000 E(CDIH)=19.498 E(NCS )=0.000 E(NOE )=27.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2284.445 E(kin)=7328.551 temperature=498.903 | | Etotal =-9612.996 grad(E)=34.175 E(BOND)=2187.986 E(ANGL)=2058.982 | | E(DIHE)=1552.062 E(IMPR)=170.571 E(VDW )=609.016 E(ELEC)=-16242.808 | | E(HARM)=0.000 E(CDIH)=14.938 E(NCS )=0.000 E(NOE )=36.256 | | 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)=43.176 E(kin)=23.366 temperature=1.591 | | Etotal =45.211 grad(E)=0.151 E(BOND)=40.290 E(ANGL)=25.376 | | E(DIHE)=16.111 E(IMPR)=3.514 E(VDW )=20.429 E(ELEC)=62.616 | | E(HARM)=0.000 E(CDIH)=5.864 E(NCS )=0.000 E(NOE )=5.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1728.948 E(kin)=7364.030 temperature=501.319 | | Etotal =-9092.978 grad(E)=34.832 E(BOND)=2264.270 E(ANGL)=2053.248 | | E(DIHE)=1607.217 E(IMPR)=163.807 E(VDW )=692.668 E(ELEC)=-15924.498 | | E(HARM)=0.000 E(CDIH)=13.728 E(NCS )=0.000 E(NOE )=36.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=622.392 E(kin)=55.309 temperature=3.765 | | Etotal =608.147 grad(E)=0.820 E(BOND)=99.862 E(ANGL)=58.009 | | E(DIHE)=106.191 E(IMPR)=15.550 E(VDW )=62.767 E(ELEC)=472.885 | | E(HARM)=0.000 E(CDIH)=4.552 E(NCS )=0.000 E(NOE )=6.997 | | 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 561275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2339.896 E(kin)=7340.965 temperature=499.749 | | Etotal =-9680.861 grad(E)=33.932 E(BOND)=2163.110 E(ANGL)=2063.716 | | E(DIHE)=1566.053 E(IMPR)=176.754 E(VDW )=543.023 E(ELEC)=-16233.236 | | E(HARM)=0.000 E(CDIH)=9.888 E(NCS )=0.000 E(NOE )=29.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2275.023 E(kin)=7358.809 temperature=500.963 | | Etotal =-9633.832 grad(E)=34.156 E(BOND)=2187.587 E(ANGL)=2051.747 | | E(DIHE)=1547.978 E(IMPR)=176.541 E(VDW )=568.061 E(ELEC)=-16210.927 | | E(HARM)=0.000 E(CDIH)=11.360 E(NCS )=0.000 E(NOE )=33.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.238 E(kin)=36.788 temperature=2.504 | | Etotal =65.422 grad(E)=0.264 E(BOND)=42.924 E(ANGL)=22.464 | | E(DIHE)=8.744 E(IMPR)=4.155 E(VDW )=43.030 E(ELEC)=27.990 | | E(HARM)=0.000 E(CDIH)=4.331 E(NCS )=0.000 E(NOE )=3.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1767.954 E(kin)=7363.657 temperature=501.293 | | Etotal =-9131.610 grad(E)=34.783 E(BOND)=2258.793 E(ANGL)=2053.141 | | E(DIHE)=1602.985 E(IMPR)=164.717 E(VDW )=683.767 E(ELEC)=-15944.957 | | E(HARM)=0.000 E(CDIH)=13.559 E(NCS )=0.000 E(NOE )=36.386 | | 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 700 steps ----------------------- | E(kin)+E(total)=616.191 E(kin)=54.213 temperature=3.691 | | Etotal =602.605 grad(E)=0.812 E(BOND)=98.903 E(ANGL)=56.222 | | E(DIHE)=103.486 E(IMPR)=15.380 E(VDW )=69.429 E(ELEC)=461.676 | | E(HARM)=0.000 E(CDIH)=4.577 E(NCS )=0.000 E(NOE )=6.845 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 566636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570922 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2306.997 E(kin)=7383.875 temperature=502.670 | | Etotal =-9690.872 grad(E)=33.989 E(BOND)=2202.638 E(ANGL)=2042.757 | | E(DIHE)=1564.070 E(IMPR)=177.898 E(VDW )=609.561 E(ELEC)=-16333.773 | | E(HARM)=0.000 E(CDIH)=15.442 E(NCS )=0.000 E(NOE )=30.535 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2295.944 E(kin)=7341.379 temperature=499.777 | | Etotal =-9637.323 grad(E)=34.078 E(BOND)=2176.363 E(ANGL)=2075.509 | | E(DIHE)=1570.944 E(IMPR)=183.713 E(VDW )=610.315 E(ELEC)=-16302.045 | | E(HARM)=0.000 E(CDIH)=13.991 E(NCS )=0.000 E(NOE )=33.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.817 E(kin)=40.745 temperature=2.774 | | Etotal =41.480 grad(E)=0.193 E(BOND)=41.305 E(ANGL)=21.592 | | E(DIHE)=6.333 E(IMPR)=6.179 E(VDW )=35.678 E(ELEC)=39.583 | | E(HARM)=0.000 E(CDIH)=3.246 E(NCS )=0.000 E(NOE )=2.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1803.153 E(kin)=7362.171 temperature=501.192 | | Etotal =-9165.325 grad(E)=34.736 E(BOND)=2253.297 E(ANGL)=2054.632 | | E(DIHE)=1600.849 E(IMPR)=165.983 E(VDW )=678.870 E(ELEC)=-15968.763 | | E(HARM)=0.000 E(CDIH)=13.587 E(NCS )=0.000 E(NOE )=36.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=609.723 E(kin)=53.709 temperature=3.656 | | Etotal =595.779 grad(E)=0.805 E(BOND)=98.317 E(ANGL)=54.885 | | E(DIHE)=100.309 E(IMPR)=15.677 E(VDW )=70.140 E(ELEC)=454.944 | | E(HARM)=0.000 E(CDIH)=4.502 E(NCS )=0.000 E(NOE )=6.679 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 571987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574950 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2395.994 E(kin)=7393.851 temperature=503.349 | | Etotal =-9789.845 grad(E)=34.233 E(BOND)=2181.597 E(ANGL)=1998.656 | | E(DIHE)=1552.532 E(IMPR)=158.658 E(VDW )=548.546 E(ELEC)=-16282.525 | | E(HARM)=0.000 E(CDIH)=18.831 E(NCS )=0.000 E(NOE )=33.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2342.828 E(kin)=7356.852 temperature=500.830 | | Etotal =-9699.680 grad(E)=34.145 E(BOND)=2183.840 E(ANGL)=2056.460 | | E(DIHE)=1561.423 E(IMPR)=163.816 E(VDW )=614.899 E(ELEC)=-16336.666 | | E(HARM)=0.000 E(CDIH)=16.842 E(NCS )=0.000 E(NOE )=39.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.979 E(kin)=39.787 temperature=2.709 | | Etotal =50.137 grad(E)=0.300 E(BOND)=35.500 E(ANGL)=33.705 | | E(DIHE)=8.097 E(IMPR)=3.698 E(VDW )=57.778 E(ELEC)=54.253 | | E(HARM)=0.000 E(CDIH)=4.016 E(NCS )=0.000 E(NOE )=6.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1836.883 E(kin)=7361.839 temperature=501.170 | | Etotal =-9198.722 grad(E)=34.700 E(BOND)=2248.956 E(ANGL)=2054.746 | | E(DIHE)=1598.385 E(IMPR)=165.848 E(VDW )=674.872 E(ELEC)=-15991.757 | | E(HARM)=0.000 E(CDIH)=13.791 E(NCS )=0.000 E(NOE )=36.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=604.675 E(kin)=52.962 temperature=3.605 | | Etotal =591.317 grad(E)=0.796 E(BOND)=97.075 E(ANGL)=53.808 | | E(DIHE)=97.613 E(IMPR)=15.216 E(VDW )=71.138 E(ELEC)=449.614 | | E(HARM)=0.000 E(CDIH)=4.542 E(NCS )=0.000 E(NOE )=6.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579063 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2499.058 E(kin)=7350.047 temperature=500.367 | | Etotal =-9849.105 grad(E)=34.123 E(BOND)=2159.168 E(ANGL)=2009.844 | | E(DIHE)=1555.356 E(IMPR)=159.582 E(VDW )=537.855 E(ELEC)=-16316.239 | | E(HARM)=0.000 E(CDIH)=13.697 E(NCS )=0.000 E(NOE )=31.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2446.687 E(kin)=7355.833 temperature=500.761 | | Etotal =-9802.520 grad(E)=34.073 E(BOND)=2171.966 E(ANGL)=2036.169 | | E(DIHE)=1563.495 E(IMPR)=164.206 E(VDW )=525.067 E(ELEC)=-16308.458 | | E(HARM)=0.000 E(CDIH)=13.748 E(NCS )=0.000 E(NOE )=31.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.442 E(kin)=37.734 temperature=2.569 | | Etotal =42.198 grad(E)=0.225 E(BOND)=35.619 E(ANGL)=30.240 | | E(DIHE)=9.197 E(IMPR)=3.720 E(VDW )=9.820 E(ELEC)=24.099 | | E(HARM)=0.000 E(CDIH)=3.068 E(NCS )=0.000 E(NOE )=2.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1872.754 E(kin)=7361.486 temperature=501.146 | | Etotal =-9234.239 grad(E)=34.663 E(BOND)=2244.427 E(ANGL)=2053.653 | | E(DIHE)=1596.333 E(IMPR)=165.751 E(VDW )=666.060 E(ELEC)=-16010.386 | | E(HARM)=0.000 E(CDIH)=13.788 E(NCS )=0.000 E(NOE )=36.134 | | 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 850 steps ----------------------- | E(kin)+E(total)=603.932 E(kin)=52.208 temperature=3.554 | | Etotal =591.080 grad(E)=0.788 E(BOND)=96.291 E(ANGL)=52.895 | | E(DIHE)=95.079 E(IMPR)=14.794 E(VDW )=77.531 E(ELEC)=442.548 | | E(HARM)=0.000 E(CDIH)=4.469 E(NCS )=0.000 E(NOE )=6.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583304 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2456.013 E(kin)=7359.831 temperature=501.033 | | Etotal =-9815.844 grad(E)=34.357 E(BOND)=2144.122 E(ANGL)=2028.101 | | E(DIHE)=1590.206 E(IMPR)=170.029 E(VDW )=509.585 E(ELEC)=-16310.266 | | E(HARM)=0.000 E(CDIH)=11.711 E(NCS )=0.000 E(NOE )=40.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2450.819 E(kin)=7340.080 temperature=499.688 | | Etotal =-9790.899 grad(E)=34.083 E(BOND)=2170.265 E(ANGL)=2068.034 | | E(DIHE)=1556.290 E(IMPR)=155.695 E(VDW )=473.969 E(ELEC)=-16258.821 | | E(HARM)=0.000 E(CDIH)=11.815 E(NCS )=0.000 E(NOE )=31.854 | | 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)=33.408 E(kin)=40.879 temperature=2.783 | | Etotal =47.857 grad(E)=0.265 E(BOND)=30.987 E(ANGL)=39.936 | | E(DIHE)=11.578 E(IMPR)=7.341 E(VDW )=32.964 E(ELEC)=54.303 | | E(HARM)=0.000 E(CDIH)=4.166 E(NCS )=0.000 E(NOE )=5.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1904.868 E(kin)=7360.297 temperature=501.065 | | Etotal =-9265.165 grad(E)=34.630 E(BOND)=2240.307 E(ANGL)=2054.452 | | E(DIHE)=1594.108 E(IMPR)=165.192 E(VDW )=655.388 E(ELEC)=-16024.188 | | E(HARM)=0.000 E(CDIH)=13.679 E(NCS )=0.000 E(NOE )=35.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=601.719 E(kin)=51.876 temperature=3.532 | | Etotal =588.517 grad(E)=0.780 E(BOND)=95.387 E(ANGL)=52.363 | | E(DIHE)=92.895 E(IMPR)=14.663 E(VDW )=87.598 E(ELEC)=434.017 | | E(HARM)=0.000 E(CDIH)=4.475 E(NCS )=0.000 E(NOE )=6.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587238 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2361.015 E(kin)=7330.242 temperature=499.019 | | Etotal =-9691.257 grad(E)=34.335 E(BOND)=2137.298 E(ANGL)=2046.512 | | E(DIHE)=1530.066 E(IMPR)=155.032 E(VDW )=562.012 E(ELEC)=-16154.987 | | E(HARM)=0.000 E(CDIH)=14.161 E(NCS )=0.000 E(NOE )=18.649 | | 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)=-2398.848 E(kin)=7332.281 temperature=499.157 | | Etotal =-9731.129 grad(E)=34.153 E(BOND)=2173.764 E(ANGL)=2041.553 | | E(DIHE)=1557.209 E(IMPR)=150.892 E(VDW )=525.468 E(ELEC)=-16229.336 | | E(HARM)=0.000 E(CDIH)=13.458 E(NCS )=0.000 E(NOE )=35.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.503 E(kin)=36.983 temperature=2.518 | | Etotal =47.368 grad(E)=0.232 E(BOND)=39.028 E(ANGL)=49.894 | | E(DIHE)=14.859 E(IMPR)=9.555 E(VDW )=29.281 E(ELEC)=61.292 | | E(HARM)=0.000 E(CDIH)=3.124 E(NCS )=0.000 E(NOE )=6.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1930.867 E(kin)=7358.822 temperature=500.964 | | Etotal =-9289.689 grad(E)=34.605 E(BOND)=2236.805 E(ANGL)=2053.773 | | E(DIHE)=1592.166 E(IMPR)=164.440 E(VDW )=648.550 E(ELEC)=-16034.985 | | E(HARM)=0.000 E(CDIH)=13.667 E(NCS )=0.000 E(NOE )=35.894 | | 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 950 steps ----------------------- | E(kin)+E(total)=596.029 E(kin)=51.581 temperature=3.511 | | Etotal =582.295 grad(E)=0.768 E(BOND)=94.450 E(ANGL)=52.315 | | E(DIHE)=90.856 E(IMPR)=14.789 E(VDW )=90.313 E(ELEC)=425.150 | | E(HARM)=0.000 E(CDIH)=4.415 E(NCS )=0.000 E(NOE )=6.627 | | 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 587585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589418 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2424.924 E(kin)=7426.449 temperature=505.568 | | Etotal =-9851.374 grad(E)=34.362 E(BOND)=2179.839 E(ANGL)=2026.255 | | E(DIHE)=1487.730 E(IMPR)=159.617 E(VDW )=533.322 E(ELEC)=-16287.542 | | E(HARM)=0.000 E(CDIH)=9.715 E(NCS )=0.000 E(NOE )=39.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2373.630 E(kin)=7355.392 temperature=500.731 | | Etotal =-9729.022 grad(E)=34.237 E(BOND)=2183.140 E(ANGL)=2040.171 | | E(DIHE)=1513.672 E(IMPR)=155.178 E(VDW )=573.845 E(ELEC)=-16240.545 | | E(HARM)=0.000 E(CDIH)=12.204 E(NCS )=0.000 E(NOE )=33.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.607 E(kin)=36.148 temperature=2.461 | | Etotal =46.462 grad(E)=0.255 E(BOND)=31.444 E(ANGL)=37.397 | | E(DIHE)=15.343 E(IMPR)=5.431 E(VDW )=23.425 E(ELEC)=44.827 | | E(HARM)=0.000 E(CDIH)=2.819 E(NCS )=0.000 E(NOE )=9.927 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-1953.006 E(kin)=7358.650 temperature=500.953 | | Etotal =-9311.656 grad(E)=34.587 E(BOND)=2234.122 E(ANGL)=2053.093 | | E(DIHE)=1588.241 E(IMPR)=163.977 E(VDW )=644.815 E(ELEC)=-16045.263 | | E(HARM)=0.000 E(CDIH)=13.594 E(NCS )=0.000 E(NOE )=35.765 | | 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 1000 steps ----------------------- | E(kin)+E(total)=588.912 E(kin)=50.926 temperature=3.467 | | Etotal =575.665 grad(E)=0.755 E(BOND)=93.065 E(ANGL)=51.757 | | E(DIHE)=90.258 E(IMPR)=14.605 E(VDW )=89.672 E(ELEC)=416.920 | | E(HARM)=0.000 E(CDIH)=4.360 E(NCS )=0.000 E(NOE )=6.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2461.809 E(kin)=7315.372 temperature=498.006 | | Etotal =-9777.180 grad(E)=34.189 E(BOND)=2147.773 E(ANGL)=2001.509 | | E(DIHE)=1509.514 E(IMPR)=159.846 E(VDW )=491.351 E(ELEC)=-16129.748 | | E(HARM)=0.000 E(CDIH)=12.044 E(NCS )=0.000 E(NOE )=30.531 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2453.941 E(kin)=7345.522 temperature=500.059 | | Etotal =-9799.463 grad(E)=34.154 E(BOND)=2167.906 E(ANGL)=2020.877 | | E(DIHE)=1499.132 E(IMPR)=157.642 E(VDW )=469.325 E(ELEC)=-16160.898 | | E(HARM)=0.000 E(CDIH)=12.796 E(NCS )=0.000 E(NOE )=33.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.025 E(kin)=39.106 temperature=2.662 | | Etotal =46.862 grad(E)=0.200 E(BOND)=31.399 E(ANGL)=46.539 | | E(DIHE)=10.246 E(IMPR)=4.084 E(VDW )=25.487 E(ELEC)=62.897 | | E(HARM)=0.000 E(CDIH)=3.474 E(NCS )=0.000 E(NOE )=4.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1976.860 E(kin)=7358.025 temperature=500.910 | | Etotal =-9334.885 grad(E)=34.566 E(BOND)=2230.969 E(ANGL)=2051.559 | | E(DIHE)=1583.998 E(IMPR)=163.675 E(VDW )=636.458 E(ELEC)=-16050.770 | | E(HARM)=0.000 E(CDIH)=13.556 E(NCS )=0.000 E(NOE )=35.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=584.575 E(kin)=50.504 temperature=3.438 | | Etotal =571.407 grad(E)=0.744 E(BOND)=92.165 E(ANGL)=51.975 | | E(DIHE)=90.131 E(IMPR)=14.345 E(VDW )=95.319 E(ELEC)=407.848 | | E(HARM)=0.000 E(CDIH)=4.326 E(NCS )=0.000 E(NOE )=6.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596448 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2430.450 E(kin)=7396.000 temperature=503.495 | | Etotal =-9826.450 grad(E)=34.108 E(BOND)=2173.183 E(ANGL)=2035.976 | | E(DIHE)=1521.309 E(IMPR)=175.751 E(VDW )=446.023 E(ELEC)=-16226.117 | | E(HARM)=0.000 E(CDIH)=13.341 E(NCS )=0.000 E(NOE )=34.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2443.502 E(kin)=7342.346 temperature=499.843 | | Etotal =-9785.848 grad(E)=34.210 E(BOND)=2177.785 E(ANGL)=2001.813 | | E(DIHE)=1505.007 E(IMPR)=168.092 E(VDW )=468.050 E(ELEC)=-16152.481 | | E(HARM)=0.000 E(CDIH)=13.579 E(NCS )=0.000 E(NOE )=32.306 | | 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 50 steps ----------------------- | E(kin)+E(total)=31.365 E(kin)=38.702 temperature=2.635 | | Etotal =46.803 grad(E)=0.198 E(BOND)=33.269 E(ANGL)=45.874 | | E(DIHE)=11.008 E(IMPR)=7.567 E(VDW )=19.126 E(ELEC)=29.530 | | E(HARM)=0.000 E(CDIH)=4.743 E(NCS )=0.000 E(NOE )=5.927 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-1998.071 E(kin)=7357.313 temperature=500.861 | | Etotal =-9355.383 grad(E)=34.550 E(BOND)=2228.551 E(ANGL)=2049.298 | | E(DIHE)=1580.408 E(IMPR)=163.876 E(VDW )=628.804 E(ELEC)=-16055.393 | | E(HARM)=0.000 E(CDIH)=13.557 E(NCS )=0.000 E(NOE )=35.517 | | 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 1100 steps ----------------------- | E(kin)+E(total)=579.386 E(kin)=50.134 temperature=3.413 | | Etotal =566.205 grad(E)=0.732 E(BOND)=91.002 E(ANGL)=52.741 | | E(DIHE)=89.614 E(IMPR)=14.137 E(VDW )=99.599 E(ELEC)=399.083 | | E(HARM)=0.000 E(CDIH)=4.346 E(NCS )=0.000 E(NOE )=6.762 | | 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 597001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598734 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2599.242 E(kin)=7369.866 temperature=501.716 | | Etotal =-9969.108 grad(E)=34.133 E(BOND)=2181.254 E(ANGL)=2041.087 | | E(DIHE)=1480.440 E(IMPR)=173.951 E(VDW )=501.864 E(ELEC)=-16382.641 | | E(HARM)=0.000 E(CDIH)=13.261 E(NCS )=0.000 E(NOE )=21.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2489.649 E(kin)=7365.613 temperature=501.427 | | Etotal =-9855.262 grad(E)=34.157 E(BOND)=2171.201 E(ANGL)=2034.262 | | E(DIHE)=1491.370 E(IMPR)=164.918 E(VDW )=489.744 E(ELEC)=-16256.965 | | E(HARM)=0.000 E(CDIH)=15.780 E(NCS )=0.000 E(NOE )=34.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.390 E(kin)=44.594 temperature=3.036 | | Etotal =75.199 grad(E)=0.277 E(BOND)=42.203 E(ANGL)=33.757 | | E(DIHE)=12.076 E(IMPR)=5.757 E(VDW )=22.889 E(ELEC)=53.814 | | E(HARM)=0.000 E(CDIH)=4.371 E(NCS )=0.000 E(NOE )=9.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2019.444 E(kin)=7357.674 temperature=500.886 | | Etotal =-9377.117 grad(E)=34.533 E(BOND)=2226.058 E(ANGL)=2048.644 | | E(DIHE)=1576.536 E(IMPR)=163.921 E(VDW )=622.758 E(ELEC)=-16064.157 | | E(HARM)=0.000 E(CDIH)=13.654 E(NCS )=0.000 E(NOE )=35.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=575.553 E(kin)=49.935 temperature=3.399 | | Etotal =563.282 grad(E)=0.723 E(BOND)=90.197 E(ANGL)=52.150 | | E(DIHE)=89.541 E(IMPR)=13.880 E(VDW )=101.566 E(ELEC)=392.630 | | E(HARM)=0.000 E(CDIH)=4.370 E(NCS )=0.000 E(NOE )=6.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601542 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2492.519 E(kin)=7427.088 temperature=505.612 | | Etotal =-9919.608 grad(E)=34.025 E(BOND)=2185.026 E(ANGL)=1971.944 | | E(DIHE)=1517.905 E(IMPR)=161.011 E(VDW )=504.395 E(ELEC)=-16317.009 | | E(HARM)=0.000 E(CDIH)=26.190 E(NCS )=0.000 E(NOE )=30.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2527.554 E(kin)=7332.235 temperature=499.154 | | Etotal =-9859.789 grad(E)=34.215 E(BOND)=2180.488 E(ANGL)=2053.194 | | E(DIHE)=1497.748 E(IMPR)=171.123 E(VDW )=542.469 E(ELEC)=-16352.144 | | E(HARM)=0.000 E(CDIH)=15.469 E(NCS )=0.000 E(NOE )=31.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.285 E(kin)=39.563 temperature=2.693 | | Etotal =49.794 grad(E)=0.223 E(BOND)=39.135 E(ANGL)=33.609 | | E(DIHE)=13.381 E(IMPR)=6.795 E(VDW )=22.475 E(ELEC)=39.492 | | E(HARM)=0.000 E(CDIH)=4.889 E(NCS )=0.000 E(NOE )=4.420 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2040.615 E(kin)=7356.614 temperature=500.814 | | Etotal =-9397.228 grad(E)=34.520 E(BOND)=2224.159 E(ANGL)=2048.834 | | E(DIHE)=1573.254 E(IMPR)=164.221 E(VDW )=619.412 E(ELEC)=-16076.157 | | E(HARM)=0.000 E(CDIH)=13.729 E(NCS )=0.000 E(NOE )=35.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=572.582 E(kin)=49.806 temperature=3.391 | | Etotal =559.886 grad(E)=0.712 E(BOND)=89.125 E(ANGL)=51.519 | | E(DIHE)=89.100 E(IMPR)=13.734 E(VDW )=100.818 E(ELEC)=388.731 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=6.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604152 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2604.225 E(kin)=7396.745 temperature=503.546 | | Etotal =-10000.970 grad(E)=33.869 E(BOND)=2198.194 E(ANGL)=1972.742 | | E(DIHE)=1470.996 E(IMPR)=155.532 E(VDW )=486.382 E(ELEC)=-16326.797 | | E(HARM)=0.000 E(CDIH)=10.793 E(NCS )=0.000 E(NOE )=31.188 | | 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)=-2577.267 E(kin)=7357.802 temperature=500.895 | | Etotal =-9935.069 grad(E)=34.170 E(BOND)=2180.985 E(ANGL)=2009.551 | | E(DIHE)=1508.838 E(IMPR)=168.088 E(VDW )=511.648 E(ELEC)=-16361.501 | | E(HARM)=0.000 E(CDIH)=14.791 E(NCS )=0.000 E(NOE )=32.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.073 E(kin)=37.867 temperature=2.578 | | Etotal =33.996 grad(E)=0.195 E(BOND)=42.242 E(ANGL)=37.076 | | E(DIHE)=12.571 E(IMPR)=7.790 E(VDW )=20.422 E(ELEC)=40.352 | | E(HARM)=0.000 E(CDIH)=4.986 E(NCS )=0.000 E(NOE )=5.560 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2062.081 E(kin)=7356.661 temperature=500.817 | | Etotal =-9418.742 grad(E)=34.506 E(BOND)=2222.432 E(ANGL)=2047.262 | | E(DIHE)=1570.677 E(IMPR)=164.376 E(VDW )=615.102 E(ELEC)=-16087.570 | | E(HARM)=0.000 E(CDIH)=13.772 E(NCS )=0.000 E(NOE )=35.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=570.803 E(kin)=49.385 temperature=3.362 | | Etotal =558.648 grad(E)=0.702 E(BOND)=88.139 E(ANGL)=51.597 | | E(DIHE)=88.243 E(IMPR)=13.568 E(VDW )=101.096 E(ELEC)=385.044 | | E(HARM)=0.000 E(CDIH)=4.438 E(NCS )=0.000 E(NOE )=6.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606832 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2723.341 E(kin)=7378.241 temperature=502.286 | | Etotal =-10101.582 grad(E)=33.472 E(BOND)=2165.079 E(ANGL)=1912.970 | | E(DIHE)=1499.721 E(IMPR)=167.929 E(VDW )=455.554 E(ELEC)=-16348.980 | | E(HARM)=0.000 E(CDIH)=19.152 E(NCS )=0.000 E(NOE )=26.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2671.281 E(kin)=7358.011 temperature=500.909 | | Etotal =-10029.293 grad(E)=34.079 E(BOND)=2171.286 E(ANGL)=1992.375 | | E(DIHE)=1475.114 E(IMPR)=165.579 E(VDW )=446.932 E(ELEC)=-16328.062 | | E(HARM)=0.000 E(CDIH)=14.746 E(NCS )=0.000 E(NOE )=32.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.750 E(kin)=32.425 temperature=2.207 | | Etotal =38.801 grad(E)=0.296 E(BOND)=48.482 E(ANGL)=34.733 | | E(DIHE)=12.982 E(IMPR)=5.708 E(VDW )=26.079 E(ELEC)=38.130 | | E(HARM)=0.000 E(CDIH)=4.652 E(NCS )=0.000 E(NOE )=6.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2085.512 E(kin)=7356.713 temperature=500.821 | | Etotal =-9442.225 grad(E)=34.489 E(BOND)=2220.465 E(ANGL)=2045.151 | | E(DIHE)=1567.001 E(IMPR)=164.422 E(VDW )=608.634 E(ELEC)=-16096.820 | | E(HARM)=0.000 E(CDIH)=13.809 E(NCS )=0.000 E(NOE )=35.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=571.868 E(kin)=48.842 temperature=3.325 | | Etotal =560.293 grad(E)=0.696 E(BOND)=87.503 E(ANGL)=52.132 | | E(DIHE)=88.496 E(IMPR)=13.353 E(VDW )=104.400 E(ELEC)=380.462 | | E(HARM)=0.000 E(CDIH)=4.450 E(NCS )=0.000 E(NOE )=6.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608698 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2583.258 E(kin)=7393.306 temperature=503.312 | | Etotal =-9976.564 grad(E)=34.258 E(BOND)=2225.901 E(ANGL)=1945.622 | | E(DIHE)=1501.641 E(IMPR)=182.602 E(VDW )=421.517 E(ELEC)=-16293.060 | | E(HARM)=0.000 E(CDIH)=9.659 E(NCS )=0.000 E(NOE )=29.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2600.652 E(kin)=7329.104 temperature=498.941 | | Etotal =-9929.756 grad(E)=34.197 E(BOND)=2173.844 E(ANGL)=2005.655 | | E(DIHE)=1514.354 E(IMPR)=168.966 E(VDW )=433.915 E(ELEC)=-16267.105 | | E(HARM)=0.000 E(CDIH)=10.833 E(NCS )=0.000 E(NOE )=29.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.640 E(kin)=46.032 temperature=3.134 | | Etotal =42.787 grad(E)=0.340 E(BOND)=41.469 E(ANGL)=38.217 | | E(DIHE)=11.886 E(IMPR)=5.675 E(VDW )=26.951 E(ELEC)=62.793 | | E(HARM)=0.000 E(CDIH)=4.127 E(NCS )=0.000 E(NOE )=4.823 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2104.591 E(kin)=7355.690 temperature=500.751 | | Etotal =-9460.281 grad(E)=34.479 E(BOND)=2218.738 E(ANGL)=2043.689 | | E(DIHE)=1565.052 E(IMPR)=164.590 E(VDW )=602.162 E(ELEC)=-16103.127 | | E(HARM)=0.000 E(CDIH)=13.699 E(NCS )=0.000 E(NOE )=34.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=569.605 E(kin)=49.019 temperature=3.337 | | Etotal =557.536 grad(E)=0.688 E(BOND)=86.686 E(ANGL)=52.219 | | E(DIHE)=87.439 E(IMPR)=13.177 E(VDW )=107.756 E(ELEC)=374.928 | | E(HARM)=0.000 E(CDIH)=4.474 E(NCS )=0.000 E(NOE )=6.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609529 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2546.318 E(kin)=7371.150 temperature=501.803 | | Etotal =-9917.467 grad(E)=34.410 E(BOND)=2253.823 E(ANGL)=1994.060 | | E(DIHE)=1473.781 E(IMPR)=162.560 E(VDW )=439.472 E(ELEC)=-16278.544 | | E(HARM)=0.000 E(CDIH)=10.277 E(NCS )=0.000 E(NOE )=27.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2582.661 E(kin)=7340.344 temperature=499.706 | | Etotal =-9923.005 grad(E)=34.218 E(BOND)=2181.344 E(ANGL)=2022.930 | | E(DIHE)=1487.940 E(IMPR)=169.538 E(VDW )=505.034 E(ELEC)=-16334.571 | | E(HARM)=0.000 E(CDIH)=11.925 E(NCS )=0.000 E(NOE )=32.855 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.095 E(kin)=45.098 temperature=3.070 | | Etotal =63.118 grad(E)=0.315 E(BOND)=44.474 E(ANGL)=41.326 | | E(DIHE)=10.254 E(IMPR)=3.913 E(VDW )=40.633 E(ELEC)=36.828 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=5.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2121.665 E(kin)=7355.142 temperature=500.714 | | Etotal =-9476.807 grad(E)=34.469 E(BOND)=2217.403 E(ANGL)=2042.947 | | E(DIHE)=1562.298 E(IMPR)=164.767 E(VDW )=598.694 E(ELEC)=-16111.393 | | E(HARM)=0.000 E(CDIH)=13.636 E(NCS )=0.000 E(NOE )=34.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=566.400 E(kin)=48.967 temperature=3.334 | | Etotal =554.311 grad(E)=0.680 E(BOND)=85.819 E(ANGL)=52.012 | | E(DIHE)=87.070 E(IMPR)=12.993 E(VDW )=107.612 E(ELEC)=370.734 | | E(HARM)=0.000 E(CDIH)=4.456 E(NCS )=0.000 E(NOE )=6.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610480 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2574.534 E(kin)=7343.464 temperature=499.919 | | Etotal =-9917.998 grad(E)=34.224 E(BOND)=2233.168 E(ANGL)=1983.145 | | E(DIHE)=1522.637 E(IMPR)=153.801 E(VDW )=431.692 E(ELEC)=-16285.706 | | E(HARM)=0.000 E(CDIH)=8.261 E(NCS )=0.000 E(NOE )=35.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2579.400 E(kin)=7347.360 temperature=500.184 | | Etotal =-9926.759 grad(E)=34.154 E(BOND)=2171.655 E(ANGL)=2020.251 | | E(DIHE)=1487.389 E(IMPR)=162.489 E(VDW )=467.017 E(ELEC)=-16276.720 | | E(HARM)=0.000 E(CDIH)=13.291 E(NCS )=0.000 E(NOE )=27.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.340 E(kin)=39.414 temperature=2.683 | | Etotal =40.845 grad(E)=0.280 E(BOND)=41.573 E(ANGL)=34.613 | | E(DIHE)=11.253 E(IMPR)=10.568 E(VDW )=37.484 E(ELEC)=46.239 | | E(HARM)=0.000 E(CDIH)=4.376 E(NCS )=0.000 E(NOE )=3.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2137.449 E(kin)=7354.874 temperature=500.695 | | Etotal =-9492.323 grad(E)=34.458 E(BOND)=2215.825 E(ANGL)=2042.165 | | E(DIHE)=1559.715 E(IMPR)=164.689 E(VDW )=594.153 E(ELEC)=-16117.094 | | E(HARM)=0.000 E(CDIH)=13.624 E(NCS )=0.000 E(NOE )=34.601 | | 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 1450 steps ----------------------- | E(kin)+E(total)=562.791 E(kin)=48.690 temperature=3.315 | | Etotal =550.876 grad(E)=0.673 E(BOND)=85.089 E(ANGL)=51.676 | | E(DIHE)=86.665 E(IMPR)=12.924 E(VDW )=108.659 E(ELEC)=365.633 | | E(HARM)=0.000 E(CDIH)=4.454 E(NCS )=0.000 E(NOE )=6.879 | | 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 610403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610344 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2609.009 E(kin)=7353.063 temperature=500.572 | | Etotal =-9962.072 grad(E)=34.129 E(BOND)=2173.960 E(ANGL)=1967.152 | | E(DIHE)=1521.694 E(IMPR)=154.110 E(VDW )=397.012 E(ELEC)=-16225.438 | | E(HARM)=0.000 E(CDIH)=13.114 E(NCS )=0.000 E(NOE )=36.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2633.591 E(kin)=7348.938 temperature=500.291 | | Etotal =-9982.529 grad(E)=34.108 E(BOND)=2165.486 E(ANGL)=1994.051 | | E(DIHE)=1512.594 E(IMPR)=155.414 E(VDW )=369.274 E(ELEC)=-16221.681 | | E(HARM)=0.000 E(CDIH)=12.440 E(NCS )=0.000 E(NOE )=29.894 | | 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)=27.052 E(kin)=32.169 temperature=2.190 | | Etotal =34.639 grad(E)=0.158 E(BOND)=37.582 E(ANGL)=39.836 | | E(DIHE)=11.540 E(IMPR)=4.173 E(VDW )=19.370 E(ELEC)=56.076 | | E(HARM)=0.000 E(CDIH)=3.484 E(NCS )=0.000 E(NOE )=4.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2153.987 E(kin)=7354.676 temperature=500.682 | | Etotal =-9508.663 grad(E)=34.447 E(BOND)=2214.147 E(ANGL)=2040.561 | | E(DIHE)=1558.144 E(IMPR)=164.379 E(VDW )=586.657 E(ELEC)=-16120.580 | | E(HARM)=0.000 E(CDIH)=13.584 E(NCS )=0.000 E(NOE )=34.444 | | E(COUP)=0.000 E(CARB)=0.000 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)=560.475 E(kin)=48.242 temperature=3.284 | | Etotal =548.754 grad(E)=0.665 E(BOND)=84.425 E(ANGL)=52.047 | | E(DIHE)=85.653 E(IMPR)=12.838 E(VDW )=114.260 E(ELEC)=360.123 | | E(HARM)=0.000 E(CDIH)=4.430 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 | ------------------------------------------------------------------------------- NBONDS: found 610230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610189 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2594.678 E(kin)=7274.934 temperature=495.253 | | Etotal =-9869.612 grad(E)=34.190 E(BOND)=2225.028 E(ANGL)=2001.449 | | E(DIHE)=1478.689 E(IMPR)=157.462 E(VDW )=409.163 E(ELEC)=-16200.779 | | E(HARM)=0.000 E(CDIH)=15.320 E(NCS )=0.000 E(NOE )=44.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2585.471 E(kin)=7341.190 temperature=499.764 | | Etotal =-9926.661 grad(E)=34.167 E(BOND)=2176.529 E(ANGL)=2003.203 | | E(DIHE)=1508.396 E(IMPR)=158.821 E(VDW )=466.455 E(ELEC)=-16289.345 | | E(HARM)=0.000 E(CDIH)=13.868 E(NCS )=0.000 E(NOE )=35.411 | | 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)=18.084 E(kin)=33.335 temperature=2.269 | | Etotal =33.968 grad(E)=0.171 E(BOND)=44.346 E(ANGL)=38.812 | | E(DIHE)=14.201 E(IMPR)=3.948 E(VDW )=45.718 E(ELEC)=80.045 | | E(HARM)=0.000 E(CDIH)=3.623 E(NCS )=0.000 E(NOE )=4.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2167.906 E(kin)=7354.241 temperature=500.652 | | Etotal =-9522.147 grad(E)=34.438 E(BOND)=2212.934 E(ANGL)=2039.356 | | E(DIHE)=1556.539 E(IMPR)=164.200 E(VDW )=582.780 E(ELEC)=-16126.024 | | E(HARM)=0.000 E(CDIH)=13.593 E(NCS )=0.000 E(NOE )=34.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=556.616 E(kin)=47.893 temperature=3.260 | | Etotal =544.894 grad(E)=0.657 E(BOND)=83.697 E(ANGL)=52.093 | | E(DIHE)=84.756 E(IMPR)=12.687 E(VDW )=114.685 E(ELEC)=355.811 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=6.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609864 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2510.850 E(kin)=7313.083 temperature=497.850 | | Etotal =-9823.933 grad(E)=34.393 E(BOND)=2221.503 E(ANGL)=2026.112 | | E(DIHE)=1488.911 E(IMPR)=156.729 E(VDW )=394.503 E(ELEC)=-16159.428 | | E(HARM)=0.000 E(CDIH)=11.409 E(NCS )=0.000 E(NOE )=36.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2537.693 E(kin)=7335.653 temperature=499.387 | | Etotal =-9873.346 grad(E)=34.167 E(BOND)=2163.985 E(ANGL)=2017.339 | | E(DIHE)=1483.695 E(IMPR)=158.252 E(VDW )=407.202 E(ELEC)=-16149.709 | | E(HARM)=0.000 E(CDIH)=10.662 E(NCS )=0.000 E(NOE )=35.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.729 E(kin)=36.941 temperature=2.515 | | Etotal =39.441 grad(E)=0.205 E(BOND)=40.844 E(ANGL)=42.644 | | E(DIHE)=5.283 E(IMPR)=4.967 E(VDW )=8.473 E(ELEC)=43.318 | | E(HARM)=0.000 E(CDIH)=3.289 E(NCS )=0.000 E(NOE )=3.846 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2179.462 E(kin)=7353.660 temperature=500.613 | | Etotal =-9533.122 grad(E)=34.429 E(BOND)=2211.404 E(ANGL)=2038.668 | | E(DIHE)=1554.263 E(IMPR)=164.014 E(VDW )=577.293 E(ELEC)=-16126.764 | | E(HARM)=0.000 E(CDIH)=13.502 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 1600 steps ----------------------- | E(kin)+E(total)=551.631 E(kin)=47.699 temperature=3.247 | | Etotal =539.827 grad(E)=0.649 E(BOND)=83.133 E(ANGL)=51.965 | | E(DIHE)=84.384 E(IMPR)=12.561 E(VDW )=116.949 E(ELEC)=350.315 | | E(HARM)=0.000 E(CDIH)=4.406 E(NCS )=0.000 E(NOE )=6.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609934 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2572.516 E(kin)=7339.834 temperature=499.672 | | Etotal =-9912.349 grad(E)=34.249 E(BOND)=2222.165 E(ANGL)=1988.279 | | E(DIHE)=1487.809 E(IMPR)=174.239 E(VDW )=407.813 E(ELEC)=-16239.394 | | E(HARM)=0.000 E(CDIH)=16.794 E(NCS )=0.000 E(NOE )=29.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2508.806 E(kin)=7352.770 temperature=500.552 | | Etotal =-9861.576 grad(E)=34.250 E(BOND)=2167.248 E(ANGL)=2004.303 | | E(DIHE)=1484.246 E(IMPR)=170.732 E(VDW )=432.112 E(ELEC)=-16167.957 | | E(HARM)=0.000 E(CDIH)=12.756 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 50 steps ----------------------- | E(kin)+E(total)=36.073 E(kin)=39.952 temperature=2.720 | | Etotal =54.845 grad(E)=0.174 E(BOND)=34.835 E(ANGL)=29.922 | | E(DIHE)=5.679 E(IMPR)=10.678 E(VDW )=39.340 E(ELEC)=58.300 | | E(HARM)=0.000 E(CDIH)=4.402 E(NCS )=0.000 E(NOE )=4.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2189.442 E(kin)=7353.633 temperature=500.611 | | Etotal =-9543.075 grad(E)=34.424 E(BOND)=2210.066 E(ANGL)=2037.626 | | E(DIHE)=1552.141 E(IMPR)=164.218 E(VDW )=572.893 E(ELEC)=-16128.012 | | E(HARM)=0.000 E(CDIH)=13.479 E(NCS )=0.000 E(NOE )=34.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=546.171 E(kin)=47.483 temperature=3.232 | | Etotal =534.644 grad(E)=0.641 E(BOND)=82.436 E(ANGL)=51.772 | | E(DIHE)=83.964 E(IMPR)=12.561 E(VDW )=118.021 E(ELEC)=345.188 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=6.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609251 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2520.831 E(kin)=7347.429 temperature=500.189 | | Etotal =-9868.260 grad(E)=34.462 E(BOND)=2198.472 E(ANGL)=1975.062 | | E(DIHE)=1464.552 E(IMPR)=169.243 E(VDW )=389.423 E(ELEC)=-16114.039 | | E(HARM)=0.000 E(CDIH)=8.842 E(NCS )=0.000 E(NOE )=40.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2578.275 E(kin)=7339.174 temperature=499.627 | | Etotal =-9917.448 grad(E)=34.208 E(BOND)=2165.423 E(ANGL)=1995.168 | | E(DIHE)=1468.362 E(IMPR)=167.883 E(VDW )=407.473 E(ELEC)=-16171.352 | | E(HARM)=0.000 E(CDIH)=12.481 E(NCS )=0.000 E(NOE )=37.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.335 E(kin)=42.467 temperature=2.891 | | Etotal =47.967 grad(E)=0.199 E(BOND)=43.064 E(ANGL)=32.290 | | E(DIHE)=9.115 E(IMPR)=4.519 E(VDW )=12.390 E(ELEC)=34.114 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=3.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2200.878 E(kin)=7353.208 temperature=500.582 | | Etotal =-9554.086 grad(E)=34.417 E(BOND)=2208.753 E(ANGL)=2036.378 | | E(DIHE)=1549.677 E(IMPR)=164.326 E(VDW )=568.028 E(ELEC)=-16129.287 | | E(HARM)=0.000 E(CDIH)=13.450 E(NCS )=0.000 E(NOE )=34.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=542.090 E(kin)=47.406 temperature=3.227 | | Etotal =530.571 grad(E)=0.633 E(BOND)=81.898 E(ANGL)=51.804 | | E(DIHE)=83.937 E(IMPR)=12.415 E(VDW )=119.603 E(ELEC)=340.203 | | E(HARM)=0.000 E(CDIH)=4.389 E(NCS )=0.000 E(NOE )=6.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608119 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2501.383 E(kin)=7272.125 temperature=495.062 | | Etotal =-9773.509 grad(E)=34.838 E(BOND)=2177.226 E(ANGL)=2081.185 | | E(DIHE)=1478.536 E(IMPR)=161.791 E(VDW )=394.336 E(ELEC)=-16114.084 | | E(HARM)=0.000 E(CDIH)=14.432 E(NCS )=0.000 E(NOE )=33.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2565.270 E(kin)=7340.853 temperature=499.741 | | Etotal =-9906.122 grad(E)=34.257 E(BOND)=2174.171 E(ANGL)=1997.438 | | E(DIHE)=1474.171 E(IMPR)=162.886 E(VDW )=406.111 E(ELEC)=-16167.485 | | E(HARM)=0.000 E(CDIH)=14.329 E(NCS )=0.000 E(NOE )=32.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.340 E(kin)=40.877 temperature=2.783 | | Etotal =54.381 grad(E)=0.250 E(BOND)=43.079 E(ANGL)=45.388 | | E(DIHE)=3.386 E(IMPR)=3.182 E(VDW )=14.404 E(ELEC)=34.682 | | E(HARM)=0.000 E(CDIH)=3.976 E(NCS )=0.000 E(NOE )=4.518 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2211.289 E(kin)=7352.855 temperature=500.558 | | Etotal =-9564.144 grad(E)=34.413 E(BOND)=2207.765 E(ANGL)=2035.265 | | E(DIHE)=1547.520 E(IMPR)=164.284 E(VDW )=563.402 E(ELEC)=-16130.378 | | E(HARM)=0.000 E(CDIH)=13.475 E(NCS )=0.000 E(NOE )=34.523 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=537.757 E(kin)=47.277 temperature=3.218 | | Etotal =526.295 grad(E)=0.626 E(BOND)=81.252 E(ANGL)=52.038 | | E(DIHE)=83.682 E(IMPR)=12.250 E(VDW )=120.954 E(ELEC)=335.419 | | E(HARM)=0.000 E(CDIH)=4.380 E(NCS )=0.000 E(NOE )=6.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607190 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2578.608 E(kin)=7299.326 temperature=496.914 | | Etotal =-9877.934 grad(E)=34.659 E(BOND)=2174.530 E(ANGL)=2042.971 | | E(DIHE)=1475.846 E(IMPR)=172.393 E(VDW )=416.262 E(ELEC)=-16218.321 | | E(HARM)=0.000 E(CDIH)=23.967 E(NCS )=0.000 E(NOE )=34.417 | | 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)=-2501.528 E(kin)=7355.185 temperature=500.717 | | Etotal =-9856.713 grad(E)=34.289 E(BOND)=2183.198 E(ANGL)=2028.487 | | E(DIHE)=1478.838 E(IMPR)=170.985 E(VDW )=426.644 E(ELEC)=-16198.752 | | E(HARM)=0.000 E(CDIH)=14.697 E(NCS )=0.000 E(NOE )=39.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.175 E(kin)=41.941 temperature=2.855 | | Etotal =69.457 grad(E)=0.335 E(BOND)=33.930 E(ANGL)=30.938 | | E(DIHE)=5.760 E(IMPR)=4.840 E(VDW )=20.255 E(ELEC)=64.679 | | E(HARM)=0.000 E(CDIH)=4.362 E(NCS )=0.000 E(NOE )=3.470 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-2219.351 E(kin)=7352.920 temperature=500.562 | | Etotal =-9572.271 grad(E)=34.409 E(BOND)=2207.083 E(ANGL)=2035.077 | | E(DIHE)=1545.612 E(IMPR)=164.471 E(VDW )=559.603 E(ELEC)=-16132.278 | | E(HARM)=0.000 E(CDIH)=13.509 E(NCS )=0.000 E(NOE )=34.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=532.439 E(kin)=47.138 temperature=3.209 | | Etotal =521.285 grad(E)=0.620 E(BOND)=80.416 E(ANGL)=51.580 | | E(DIHE)=83.285 E(IMPR)=12.156 E(VDW )=121.408 E(ELEC)=331.094 | | E(HARM)=0.000 E(CDIH)=4.384 E(NCS )=0.000 E(NOE )=6.560 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 606810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605866 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2728.684 E(kin)=7401.020 temperature=503.837 | | Etotal =-10129.704 grad(E)=33.769 E(BOND)=2098.096 E(ANGL)=1980.687 | | E(DIHE)=1461.975 E(IMPR)=160.108 E(VDW )=372.961 E(ELEC)=-16254.733 | | E(HARM)=0.000 E(CDIH)=16.218 E(NCS )=0.000 E(NOE )=34.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2639.524 E(kin)=7363.844 temperature=501.306 | | Etotal =-10003.369 grad(E)=34.141 E(BOND)=2170.383 E(ANGL)=1986.301 | | E(DIHE)=1481.508 E(IMPR)=168.843 E(VDW )=424.886 E(ELEC)=-16284.347 | | E(HARM)=0.000 E(CDIH)=15.791 E(NCS )=0.000 E(NOE )=33.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.148 E(kin)=42.973 temperature=2.925 | | Etotal =65.593 grad(E)=0.413 E(BOND)=39.455 E(ANGL)=35.263 | | E(DIHE)=7.773 E(IMPR)=3.356 E(VDW )=28.596 E(ELEC)=53.316 | | E(HARM)=0.000 E(CDIH)=4.787 E(NCS )=0.000 E(NOE )=4.578 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-2230.707 E(kin)=7353.215 temperature=500.583 | | Etotal =-9583.922 grad(E)=34.402 E(BOND)=2206.091 E(ANGL)=2033.758 | | E(DIHE)=1543.879 E(IMPR)=164.589 E(VDW )=555.962 E(ELEC)=-16136.388 | | E(HARM)=0.000 E(CDIH)=13.571 E(NCS )=0.000 E(NOE )=34.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=529.639 E(kin)=47.064 temperature=3.204 | | Etotal =519.035 grad(E)=0.617 E(BOND)=79.809 E(ANGL)=51.815 | | E(DIHE)=82.817 E(IMPR)=12.024 E(VDW )=121.823 E(ELEC)=327.636 | | E(HARM)=0.000 E(CDIH)=4.411 E(NCS )=0.000 E(NOE )=6.519 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 605521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604779 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2555.742 E(kin)=7311.135 temperature=497.718 | | Etotal =-9866.876 grad(E)=34.002 E(BOND)=2168.679 E(ANGL)=2008.071 | | E(DIHE)=1519.348 E(IMPR)=170.404 E(VDW )=379.460 E(ELEC)=-16152.670 | | E(HARM)=0.000 E(CDIH)=17.126 E(NCS )=0.000 E(NOE )=22.706 | | 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)=-2641.886 E(kin)=7320.935 temperature=498.385 | | Etotal =-9962.821 grad(E)=34.249 E(BOND)=2177.951 E(ANGL)=1983.887 | | E(DIHE)=1495.869 E(IMPR)=167.073 E(VDW )=383.738 E(ELEC)=-16220.219 | | E(HARM)=0.000 E(CDIH)=16.016 E(NCS )=0.000 E(NOE )=32.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.073 E(kin)=57.186 temperature=3.893 | | Etotal =80.200 grad(E)=0.440 E(BOND)=45.601 E(ANGL)=43.320 | | E(DIHE)=17.533 E(IMPR)=4.826 E(VDW )=14.512 E(ELEC)=57.096 | | E(HARM)=0.000 E(CDIH)=5.271 E(NCS )=0.000 E(NOE )=5.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2241.528 E(kin)=7352.365 temperature=500.525 | | Etotal =-9593.893 grad(E)=34.398 E(BOND)=2205.350 E(ANGL)=2032.446 | | E(DIHE)=1542.616 E(IMPR)=164.654 E(VDW )=551.430 E(ELEC)=-16138.594 | | E(HARM)=0.000 E(CDIH)=13.635 E(NCS )=0.000 E(NOE )=34.569 | | 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 1900 steps ----------------------- | E(kin)+E(total)=526.836 E(kin)=47.639 temperature=3.243 | | Etotal =515.903 grad(E)=0.613 E(BOND)=79.226 E(ANGL)=52.223 | | E(DIHE)=82.130 E(IMPR)=11.897 E(VDW )=123.353 E(ELEC)=323.707 | | E(HARM)=0.000 E(CDIH)=4.453 E(NCS )=0.000 E(NOE )=6.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2560.669 E(kin)=7419.313 temperature=505.082 | | Etotal =-9979.982 grad(E)=34.273 E(BOND)=2179.915 E(ANGL)=1900.021 | | E(DIHE)=1479.329 E(IMPR)=158.217 E(VDW )=431.312 E(ELEC)=-16182.997 | | E(HARM)=0.000 E(CDIH)=15.945 E(NCS )=0.000 E(NOE )=38.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2512.014 E(kin)=7349.152 temperature=500.306 | | Etotal =-9861.166 grad(E)=34.429 E(BOND)=2195.281 E(ANGL)=1964.629 | | E(DIHE)=1506.654 E(IMPR)=163.150 E(VDW )=392.552 E(ELEC)=-16122.398 | | E(HARM)=0.000 E(CDIH)=9.667 E(NCS )=0.000 E(NOE )=29.300 | | 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)=22.633 E(kin)=47.999 temperature=3.268 | | Etotal =55.950 grad(E)=0.373 E(BOND)=36.010 E(ANGL)=42.988 | | E(DIHE)=10.786 E(IMPR)=5.021 E(VDW )=39.516 E(ELEC)=62.014 | | E(HARM)=0.000 E(CDIH)=2.946 E(NCS )=0.000 E(NOE )=4.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2248.463 E(kin)=7352.283 temperature=500.519 | | Etotal =-9600.747 grad(E)=34.399 E(BOND)=2205.092 E(ANGL)=2030.707 | | E(DIHE)=1541.694 E(IMPR)=164.616 E(VDW )=547.356 E(ELEC)=-16138.178 | | E(HARM)=0.000 E(CDIH)=13.533 E(NCS )=0.000 E(NOE )=34.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=521.805 E(kin)=47.651 temperature=3.244 | | Etotal =511.073 grad(E)=0.608 E(BOND)=78.432 E(ANGL)=53.100 | | E(DIHE)=81.287 E(IMPR)=11.773 E(VDW )=124.484 E(ELEC)=319.695 | | E(HARM)=0.000 E(CDIH)=4.465 E(NCS )=0.000 E(NOE )=6.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605103 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2650.648 E(kin)=7338.077 temperature=499.552 | | Etotal =-9988.725 grad(E)=34.440 E(BOND)=2175.324 E(ANGL)=1951.751 | | E(DIHE)=1475.671 E(IMPR)=162.673 E(VDW )=382.322 E(ELEC)=-16169.646 | | E(HARM)=0.000 E(CDIH)=9.640 E(NCS )=0.000 E(NOE )=23.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2587.183 E(kin)=7354.091 temperature=500.642 | | Etotal =-9941.274 grad(E)=34.365 E(BOND)=2187.045 E(ANGL)=1957.098 | | E(DIHE)=1471.488 E(IMPR)=162.562 E(VDW )=381.642 E(ELEC)=-16143.975 | | E(HARM)=0.000 E(CDIH)=14.082 E(NCS )=0.000 E(NOE )=28.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.240 E(kin)=43.596 temperature=2.968 | | Etotal =62.126 grad(E)=0.272 E(BOND)=44.470 E(ANGL)=50.330 | | E(DIHE)=10.419 E(IMPR)=4.652 E(VDW )=16.751 E(ELEC)=44.104 | | E(HARM)=0.000 E(CDIH)=4.776 E(NCS )=0.000 E(NOE )=6.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2256.931 E(kin)=7352.328 temperature=500.522 | | Etotal =-9609.260 grad(E)=34.398 E(BOND)=2204.641 E(ANGL)=2028.867 | | E(DIHE)=1539.939 E(IMPR)=164.564 E(VDW )=543.213 E(ELEC)=-16138.323 | | E(HARM)=0.000 E(CDIH)=13.547 E(NCS )=0.000 E(NOE )=34.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=517.991 E(kin)=47.555 temperature=3.237 | | Etotal =507.532 grad(E)=0.602 E(BOND)=77.815 E(ANGL)=54.263 | | E(DIHE)=81.027 E(IMPR)=11.653 E(VDW )=125.640 E(ELEC)=315.751 | | E(HARM)=0.000 E(CDIH)=4.474 E(NCS )=0.000 E(NOE )=6.579 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 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: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4928 SELRPN: 0 atoms have been selected out of 4928 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 4928 SELRPN: 779 atoms have been selected out of 4928 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 4928 SELRPN: 779 atoms have been selected out of 4928 SELRPN: 779 atoms have been selected out of 4928 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 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 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 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 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 96 atoms have been selected out of 4928 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 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= 14784 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 velocity [A/ps] : -0.01754 0.03006 -0.03861 ang. mom. [amu A/ps] : 127483.74036 45861.52992 -93084.75921 kin. ener. [Kcal/mol] : 0.79555 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 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 12337 exclusions, 4145 interactions(1-4) and 8192 GB exclusions NBONDS: found 605078 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)=-1500.467 E(kin)=7425.401 temperature=505.497 | | Etotal =-8925.868 grad(E)=33.974 E(BOND)=2135.996 E(ANGL)=2005.087 | | E(DIHE)=2459.451 E(IMPR)=227.742 E(VDW )=382.322 E(ELEC)=-16169.646 | | E(HARM)=0.000 E(CDIH)=9.640 E(NCS )=0.000 E(NOE )=23.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604366 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1535.791 E(kin)=7353.200 temperature=500.582 | | Etotal =-8888.991 grad(E)=35.229 E(BOND)=2298.976 E(ANGL)=1980.166 | | E(DIHE)=2334.849 E(IMPR)=198.271 E(VDW )=433.910 E(ELEC)=-16179.194 | | E(HARM)=0.000 E(CDIH)=7.576 E(NCS )=0.000 E(NOE )=36.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1497.663 E(kin)=7351.612 temperature=500.473 | | Etotal =-8849.274 grad(E)=35.364 E(BOND)=2298.387 E(ANGL)=2029.967 | | E(DIHE)=2365.399 E(IMPR)=204.020 E(VDW )=410.336 E(ELEC)=-16204.618 | | E(HARM)=0.000 E(CDIH)=14.314 E(NCS )=0.000 E(NOE )=32.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.424 E(kin)=79.498 temperature=5.412 | | Etotal =93.129 grad(E)=0.585 E(BOND)=60.709 E(ANGL)=45.088 | | E(DIHE)=33.058 E(IMPR)=7.183 E(VDW )=28.784 E(ELEC)=30.529 | | E(HARM)=0.000 E(CDIH)=4.222 E(NCS )=0.000 E(NOE )=6.390 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 604079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603802 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1572.831 E(kin)=7355.294 temperature=500.724 | | Etotal =-8928.126 grad(E)=35.199 E(BOND)=2256.074 E(ANGL)=2077.055 | | E(DIHE)=2314.691 E(IMPR)=211.413 E(VDW )=455.534 E(ELEC)=-16274.588 | | E(HARM)=0.000 E(CDIH)=8.671 E(NCS )=0.000 E(NOE )=23.025 | | 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)=-1499.980 E(kin)=7348.354 temperature=500.252 | | Etotal =-8848.334 grad(E)=35.367 E(BOND)=2294.095 E(ANGL)=2042.617 | | E(DIHE)=2335.762 E(IMPR)=205.440 E(VDW )=411.011 E(ELEC)=-16176.490 | | E(HARM)=0.000 E(CDIH)=11.757 E(NCS )=0.000 E(NOE )=27.474 | | 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)=37.482 E(kin)=53.294 temperature=3.628 | | Etotal =64.621 grad(E)=0.269 E(BOND)=40.637 E(ANGL)=42.592 | | E(DIHE)=15.637 E(IMPR)=3.149 E(VDW )=17.555 E(ELEC)=54.026 | | E(HARM)=0.000 E(CDIH)=3.775 E(NCS )=0.000 E(NOE )=4.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1498.822 E(kin)=7349.983 temperature=500.362 | | Etotal =-8848.804 grad(E)=35.365 E(BOND)=2296.241 E(ANGL)=2036.292 | | E(DIHE)=2350.581 E(IMPR)=204.730 E(VDW )=410.674 E(ELEC)=-16190.554 | | E(HARM)=0.000 E(CDIH)=13.035 E(NCS )=0.000 E(NOE )=30.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=43.315 E(kin)=67.696 temperature=4.609 | | Etotal =80.154 grad(E)=0.456 E(BOND)=51.702 E(ANGL)=44.312 | | E(DIHE)=29.804 E(IMPR)=5.591 E(VDW )=23.843 E(ELEC)=46.078 | | E(HARM)=0.000 E(CDIH)=4.204 E(NCS )=0.000 E(NOE )=6.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603767 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1653.826 E(kin)=7305.921 temperature=497.363 | | Etotal =-8959.747 grad(E)=35.351 E(BOND)=2287.818 E(ANGL)=2048.547 | | E(DIHE)=2327.688 E(IMPR)=199.921 E(VDW )=426.059 E(ELEC)=-16298.172 | | E(HARM)=0.000 E(CDIH)=13.542 E(NCS )=0.000 E(NOE )=34.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1592.706 E(kin)=7354.907 temperature=500.698 | | Etotal =-8947.613 grad(E)=35.239 E(BOND)=2283.750 E(ANGL)=2048.041 | | E(DIHE)=2321.748 E(IMPR)=200.270 E(VDW )=446.321 E(ELEC)=-16294.500 | | E(HARM)=0.000 E(CDIH)=13.907 E(NCS )=0.000 E(NOE )=32.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.370 E(kin)=43.058 temperature=2.931 | | Etotal =53.546 grad(E)=0.334 E(BOND)=45.128 E(ANGL)=32.066 | | E(DIHE)=11.249 E(IMPR)=5.355 E(VDW )=30.763 E(ELEC)=30.830 | | E(HARM)=0.000 E(CDIH)=3.202 E(NCS )=0.000 E(NOE )=4.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1530.116 E(kin)=7351.624 temperature=500.474 | | Etotal =-8881.741 grad(E)=35.323 E(BOND)=2292.077 E(ANGL)=2040.208 | | E(DIHE)=2340.970 E(IMPR)=203.244 E(VDW )=422.556 E(ELEC)=-16225.203 | | E(HARM)=0.000 E(CDIH)=13.326 E(NCS )=0.000 E(NOE )=31.081 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=58.663 E(kin)=60.651 temperature=4.129 | | Etotal =86.072 grad(E)=0.423 E(BOND)=49.956 E(ANGL)=41.018 | | E(DIHE)=28.620 E(IMPR)=5.900 E(VDW )=31.254 E(ELEC)=64.291 | | E(HARM)=0.000 E(CDIH)=3.920 E(NCS )=0.000 E(NOE )=5.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603726 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1579.621 E(kin)=7346.398 temperature=500.118 | | Etotal =-8926.019 grad(E)=35.456 E(BOND)=2270.448 E(ANGL)=2074.161 | | E(DIHE)=2303.729 E(IMPR)=187.400 E(VDW )=475.096 E(ELEC)=-16289.446 | | E(HARM)=0.000 E(CDIH)=17.080 E(NCS )=0.000 E(NOE )=35.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1613.493 E(kin)=7336.067 temperature=499.415 | | Etotal =-8949.561 grad(E)=35.256 E(BOND)=2280.032 E(ANGL)=2030.188 | | E(DIHE)=2322.868 E(IMPR)=188.312 E(VDW )=475.340 E(ELEC)=-16293.211 | | E(HARM)=0.000 E(CDIH)=15.835 E(NCS )=0.000 E(NOE )=31.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.362 E(kin)=47.254 temperature=3.217 | | Etotal =58.693 grad(E)=0.362 E(BOND)=41.436 E(ANGL)=36.243 | | E(DIHE)=9.586 E(IMPR)=8.669 E(VDW )=19.236 E(ELEC)=45.681 | | E(HARM)=0.000 E(CDIH)=4.237 E(NCS )=0.000 E(NOE )=5.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1550.961 E(kin)=7347.735 temperature=500.209 | | Etotal =-8898.696 grad(E)=35.306 E(BOND)=2289.066 E(ANGL)=2037.703 | | E(DIHE)=2336.444 E(IMPR)=199.511 E(VDW )=435.752 E(ELEC)=-16242.205 | | E(HARM)=0.000 E(CDIH)=13.953 E(NCS )=0.000 E(NOE )=31.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=65.065 E(kin)=57.987 temperature=3.948 | | Etotal =85.323 grad(E)=0.410 E(BOND)=48.251 E(ANGL)=40.113 | | E(DIHE)=26.434 E(IMPR)=9.311 E(VDW )=36.709 E(ELEC)=66.999 | | E(HARM)=0.000 E(CDIH)=4.146 E(NCS )=0.000 E(NOE )=5.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 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 4928 SELRPN: 779 atoms have been selected out of 4928 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 4928 SELRPN: 779 atoms have been selected out of 4928 SELRPN: 779 atoms have been selected out of 4928 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 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 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 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 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 96 atoms have been selected out of 4928 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 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= 14784 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 velocity [A/ps] : 0.02835 -0.00263 -0.02284 ang. mom. [amu A/ps] : 99679.55490 151928.31576 364813.15429 kin. ener. [Kcal/mol] : 0.39239 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 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)=-1980.648 E(kin)=6858.350 temperature=466.894 | | Etotal =-8838.999 grad(E)=34.984 E(BOND)=2228.669 E(ANGL)=2128.001 | | E(DIHE)=2303.729 E(IMPR)=262.360 E(VDW )=475.096 E(ELEC)=-16289.446 | | E(HARM)=0.000 E(CDIH)=17.080 E(NCS )=0.000 E(NOE )=35.513 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 603546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603641 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2222.366 E(kin)=7009.685 temperature=477.196 | | Etotal =-9232.052 grad(E)=34.432 E(BOND)=2219.157 E(ANGL)=1948.296 | | E(DIHE)=2297.908 E(IMPR)=224.400 E(VDW )=510.259 E(ELEC)=-16469.231 | | E(HARM)=0.000 E(CDIH)=11.667 E(NCS )=0.000 E(NOE )=25.492 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2084.388 E(kin)=7010.693 temperature=477.265 | | Etotal =-9095.081 grad(E)=34.703 E(BOND)=2245.577 E(ANGL)=1979.026 | | E(DIHE)=2295.085 E(IMPR)=232.808 E(VDW )=478.573 E(ELEC)=-16372.641 | | E(HARM)=0.000 E(CDIH)=16.970 E(NCS )=0.000 E(NOE )=29.521 | | 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 50 steps ----------------------- | E(kin)+E(total)=96.669 E(kin)=50.810 temperature=3.459 | | Etotal =109.465 grad(E)=0.289 E(BOND)=37.566 E(ANGL)=46.440 | | E(DIHE)=11.230 E(IMPR)=9.541 E(VDW )=22.029 E(ELEC)=76.747 | | E(HARM)=0.000 E(CDIH)=4.171 E(NCS )=0.000 E(NOE )=6.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603810 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2305.986 E(kin)=6987.837 temperature=475.709 | | Etotal =-9293.824 grad(E)=34.396 E(BOND)=2225.047 E(ANGL)=1943.311 | | E(DIHE)=2290.744 E(IMPR)=209.695 E(VDW )=356.255 E(ELEC)=-16355.933 | | E(HARM)=0.000 E(CDIH)=13.561 E(NCS )=0.000 E(NOE )=23.497 | | 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)=-2294.709 E(kin)=6986.604 temperature=475.625 | | Etotal =-9281.313 grad(E)=34.403 E(BOND)=2224.756 E(ANGL)=1933.861 | | E(DIHE)=2295.369 E(IMPR)=214.857 E(VDW )=446.039 E(ELEC)=-16444.517 | | E(HARM)=0.000 E(CDIH)=15.817 E(NCS )=0.000 E(NOE )=32.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.410 E(kin)=38.771 temperature=2.639 | | Etotal =42.333 grad(E)=0.273 E(BOND)=32.866 E(ANGL)=30.282 | | E(DIHE)=6.300 E(IMPR)=5.801 E(VDW )=34.880 E(ELEC)=52.980 | | E(HARM)=0.000 E(CDIH)=3.082 E(NCS )=0.000 E(NOE )=7.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2189.549 E(kin)=6998.648 temperature=476.445 | | Etotal =-9188.197 grad(E)=34.553 E(BOND)=2235.167 E(ANGL)=1956.444 | | E(DIHE)=2295.227 E(IMPR)=223.832 E(VDW )=462.306 E(ELEC)=-16408.579 | | E(HARM)=0.000 E(CDIH)=16.393 E(NCS )=0.000 E(NOE )=31.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=127.136 E(kin)=46.771 temperature=3.184 | | Etotal =124.732 grad(E)=0.319 E(BOND)=36.798 E(ANGL)=45.241 | | E(DIHE)=9.107 E(IMPR)=11.954 E(VDW )=33.400 E(ELEC)=75.100 | | E(HARM)=0.000 E(CDIH)=3.713 E(NCS )=0.000 E(NOE )=7.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604786 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2370.371 E(kin)=7023.076 temperature=478.108 | | Etotal =-9393.447 grad(E)=33.992 E(BOND)=2175.369 E(ANGL)=1895.197 | | E(DIHE)=2292.727 E(IMPR)=206.043 E(VDW )=397.677 E(ELEC)=-16417.331 | | E(HARM)=0.000 E(CDIH)=10.964 E(NCS )=0.000 E(NOE )=45.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2323.395 E(kin)=6985.544 temperature=475.553 | | Etotal =-9308.939 grad(E)=34.358 E(BOND)=2209.129 E(ANGL)=1909.937 | | E(DIHE)=2294.852 E(IMPR)=212.325 E(VDW )=412.422 E(ELEC)=-16383.464 | | E(HARM)=0.000 E(CDIH)=10.775 E(NCS )=0.000 E(NOE )=25.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.687 E(kin)=44.286 temperature=3.015 | | Etotal =53.540 grad(E)=0.331 E(BOND)=35.758 E(ANGL)=33.637 | | E(DIHE)=11.288 E(IMPR)=4.560 E(VDW )=25.585 E(ELEC)=30.276 | | E(HARM)=0.000 E(CDIH)=3.526 E(NCS )=0.000 E(NOE )=7.503 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2234.164 E(kin)=6994.280 temperature=476.147 | | Etotal =-9228.444 grad(E)=34.488 E(BOND)=2226.487 E(ANGL)=1940.941 | | E(DIHE)=2295.102 E(IMPR)=219.997 E(VDW )=445.678 E(ELEC)=-16400.207 | | E(HARM)=0.000 E(CDIH)=14.521 E(NCS )=0.000 E(NOE )=29.037 | | 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 150 steps ----------------------- | E(kin)+E(total)=122.525 E(kin)=46.371 temperature=3.157 | | Etotal =120.694 grad(E)=0.336 E(BOND)=38.465 E(ANGL)=47.141 | | E(DIHE)=9.889 E(IMPR)=11.473 E(VDW )=38.922 E(ELEC)=64.851 | | E(HARM)=0.000 E(CDIH)=4.511 E(NCS )=0.000 E(NOE )=7.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605689 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2372.006 E(kin)=7004.480 temperature=476.842 | | Etotal =-9376.486 grad(E)=34.435 E(BOND)=2199.578 E(ANGL)=1964.339 | | E(DIHE)=2287.149 E(IMPR)=230.307 E(VDW )=485.639 E(ELEC)=-16592.706 | | E(HARM)=0.000 E(CDIH)=12.940 E(NCS )=0.000 E(NOE )=36.269 | | 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)=-2343.615 E(kin)=6978.505 temperature=475.074 | | Etotal =-9322.120 grad(E)=34.398 E(BOND)=2217.437 E(ANGL)=1928.381 | | E(DIHE)=2298.828 E(IMPR)=216.736 E(VDW )=471.721 E(ELEC)=-16500.108 | | E(HARM)=0.000 E(CDIH)=11.418 E(NCS )=0.000 E(NOE )=33.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.910 E(kin)=34.382 temperature=2.341 | | Etotal =38.959 grad(E)=0.127 E(BOND)=25.112 E(ANGL)=29.878 | | E(DIHE)=9.590 E(IMPR)=10.371 E(VDW )=24.626 E(ELEC)=54.222 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=4.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2261.527 E(kin)=6990.336 temperature=475.879 | | Etotal =-9251.863 grad(E)=34.466 E(BOND)=2224.225 E(ANGL)=1937.801 | | E(DIHE)=2296.033 E(IMPR)=219.181 E(VDW )=452.189 E(ELEC)=-16425.183 | | E(HARM)=0.000 E(CDIH)=13.745 E(NCS )=0.000 E(NOE )=30.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=116.776 E(kin)=44.214 temperature=3.010 | | Etotal =113.799 grad(E)=0.300 E(BOND)=35.815 E(ANGL)=43.812 | | E(DIHE)=9.947 E(IMPR)=11.296 E(VDW )=37.616 E(ELEC)=75.898 | | E(HARM)=0.000 E(CDIH)=4.466 E(NCS )=0.000 E(NOE )=7.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 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 4928 SELRPN: 779 atoms have been selected out of 4928 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 4928 SELRPN: 779 atoms have been selected out of 4928 SELRPN: 779 atoms have been selected out of 4928 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 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 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 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 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 96 atoms have been selected out of 4928 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 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= 14784 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 velocity [A/ps] : -0.00066 0.03798 0.06156 ang. mom. [amu A/ps] : -33837.83391 131884.21940 133578.05077 kin. ener. [Kcal/mol] : 1.54070 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 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)=-2534.146 E(kin)=6734.904 temperature=458.490 | | Etotal =-9269.050 grad(E)=34.064 E(BOND)=2161.985 E(ANGL)=2017.244 | | E(DIHE)=2287.149 E(IMPR)=322.429 E(VDW )=485.639 E(ELEC)=-16592.706 | | E(HARM)=0.000 E(CDIH)=12.940 E(NCS )=0.000 E(NOE )=36.269 | | 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 606232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607499 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2869.434 E(kin)=6695.734 temperature=455.823 | | Etotal =-9565.169 grad(E)=33.550 E(BOND)=2155.644 E(ANGL)=1840.207 | | E(DIHE)=2290.806 E(IMPR)=246.655 E(VDW )=455.526 E(ELEC)=-16592.938 | | E(HARM)=0.000 E(CDIH)=9.794 E(NCS )=0.000 E(NOE )=29.137 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2777.652 E(kin)=6651.005 temperature=452.778 | | Etotal =-9428.657 grad(E)=33.874 E(BOND)=2170.597 E(ANGL)=1882.943 | | E(DIHE)=2302.401 E(IMPR)=266.375 E(VDW )=408.416 E(ELEC)=-16502.675 | | E(HARM)=0.000 E(CDIH)=10.935 E(NCS )=0.000 E(NOE )=32.351 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=85.250 E(kin)=55.409 temperature=3.772 | | Etotal =65.704 grad(E)=0.306 E(BOND)=38.669 E(ANGL)=35.727 | | E(DIHE)=7.982 E(IMPR)=19.931 E(VDW )=35.629 E(ELEC)=46.365 | | E(HARM)=0.000 E(CDIH)=2.654 E(NCS )=0.000 E(NOE )=5.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609005 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3157.621 E(kin)=6656.498 temperature=453.152 | | Etotal =-9814.119 grad(E)=33.221 E(BOND)=2075.230 E(ANGL)=1829.551 | | E(DIHE)=2284.243 E(IMPR)=233.591 E(VDW )=517.836 E(ELEC)=-16808.825 | | E(HARM)=0.000 E(CDIH)=14.763 E(NCS )=0.000 E(NOE )=39.492 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3073.882 E(kin)=6645.117 temperature=452.378 | | Etotal =-9718.999 grad(E)=33.435 E(BOND)=2137.019 E(ANGL)=1833.002 | | E(DIHE)=2294.239 E(IMPR)=227.977 E(VDW )=493.206 E(ELEC)=-16745.518 | | E(HARM)=0.000 E(CDIH)=10.998 E(NCS )=0.000 E(NOE )=30.078 | | 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)=89.454 E(kin)=46.119 temperature=3.140 | | Etotal =76.906 grad(E)=0.245 E(BOND)=44.468 E(ANGL)=22.072 | | E(DIHE)=10.599 E(IMPR)=7.655 E(VDW )=19.703 E(ELEC)=61.986 | | E(HARM)=0.000 E(CDIH)=2.208 E(NCS )=0.000 E(NOE )=5.604 | | E(COUP)=0.000 E(CARB)=0.000 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)=-2925.767 E(kin)=6648.061 temperature=452.578 | | Etotal =-9573.828 grad(E)=33.654 E(BOND)=2153.808 E(ANGL)=1857.973 | | E(DIHE)=2298.320 E(IMPR)=247.176 E(VDW )=450.811 E(ELEC)=-16624.096 | | E(HARM)=0.000 E(CDIH)=10.967 E(NCS )=0.000 E(NOE )=31.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=171.968 E(kin)=51.061 temperature=3.476 | | Etotal =161.835 grad(E)=0.354 E(BOND)=44.924 E(ANGL)=38.798 | | E(DIHE)=10.231 E(IMPR)=24.424 E(VDW )=51.246 E(ELEC)=133.188 | | E(HARM)=0.000 E(CDIH)=2.442 E(NCS )=0.000 E(NOE )=5.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610564 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3356.314 E(kin)=6633.996 temperature=451.621 | | Etotal =-9990.310 grad(E)=33.112 E(BOND)=2109.048 E(ANGL)=1842.558 | | E(DIHE)=2284.845 E(IMPR)=244.903 E(VDW )=579.908 E(ELEC)=-17103.591 | | E(HARM)=0.000 E(CDIH)=13.510 E(NCS )=0.000 E(NOE )=38.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3232.856 E(kin)=6634.688 temperature=451.668 | | Etotal =-9867.544 grad(E)=33.204 E(BOND)=2123.606 E(ANGL)=1824.705 | | E(DIHE)=2280.665 E(IMPR)=234.857 E(VDW )=570.168 E(ELEC)=-16949.637 | | E(HARM)=0.000 E(CDIH)=13.217 E(NCS )=0.000 E(NOE )=34.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.879 E(kin)=48.816 temperature=3.323 | | Etotal =78.495 grad(E)=0.205 E(BOND)=39.343 E(ANGL)=22.247 | | E(DIHE)=6.489 E(IMPR)=6.573 E(VDW )=23.264 E(ELEC)=79.532 | | E(HARM)=0.000 E(CDIH)=4.153 E(NCS )=0.000 E(NOE )=4.345 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3028.130 E(kin)=6643.603 temperature=452.275 | | Etotal =-9671.733 grad(E)=33.504 E(BOND)=2143.741 E(ANGL)=1846.883 | | E(DIHE)=2292.435 E(IMPR)=243.070 E(VDW )=490.597 E(ELEC)=-16732.610 | | E(HARM)=0.000 E(CDIH)=11.717 E(NCS )=0.000 E(NOE )=32.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=203.970 E(kin)=50.717 temperature=3.453 | | Etotal =196.685 grad(E)=0.378 E(BOND)=45.433 E(ANGL)=37.609 | | E(DIHE)=12.373 E(IMPR)=21.114 E(VDW )=71.393 E(ELEC)=193.610 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=5.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611593 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3275.591 E(kin)=6699.148 temperature=456.056 | | Etotal =-9974.739 grad(E)=32.549 E(BOND)=2089.799 E(ANGL)=1729.043 | | E(DIHE)=2315.993 E(IMPR)=218.409 E(VDW )=559.379 E(ELEC)=-16928.546 | | E(HARM)=0.000 E(CDIH)=14.132 E(NCS )=0.000 E(NOE )=27.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3277.309 E(kin)=6600.261 temperature=449.324 | | Etotal =-9877.571 grad(E)=33.192 E(BOND)=2118.651 E(ANGL)=1824.451 | | E(DIHE)=2302.319 E(IMPR)=242.613 E(VDW )=613.873 E(ELEC)=-17022.838 | | E(HARM)=0.000 E(CDIH)=12.676 E(NCS )=0.000 E(NOE )=30.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.494 E(kin)=52.260 temperature=3.558 | | Etotal =63.031 grad(E)=0.360 E(BOND)=36.148 E(ANGL)=43.304 | | E(DIHE)=14.275 E(IMPR)=7.053 E(VDW )=29.205 E(ELEC)=49.845 | | E(HARM)=0.000 E(CDIH)=3.999 E(NCS )=0.000 E(NOE )=3.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3090.425 E(kin)=6632.768 temperature=451.537 | | Etotal =-9723.193 grad(E)=33.426 E(BOND)=2137.468 E(ANGL)=1841.275 | | E(DIHE)=2294.906 E(IMPR)=242.956 E(VDW )=521.416 E(ELEC)=-16805.167 | | E(HARM)=0.000 E(CDIH)=11.957 E(NCS )=0.000 E(NOE )=31.997 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=208.464 E(kin)=54.444 temperature=3.706 | | Etotal =194.811 grad(E)=0.397 E(BOND)=44.641 E(ANGL)=40.299 | | E(DIHE)=13.567 E(IMPR)=18.623 E(VDW )=82.978 E(ELEC)=211.018 | | E(HARM)=0.000 E(CDIH)=3.508 E(NCS )=0.000 E(NOE )=5.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 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 4928 SELRPN: 779 atoms have been selected out of 4928 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 4928 SELRPN: 779 atoms have been selected out of 4928 SELRPN: 779 atoms have been selected out of 4928 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 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 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 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 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 96 atoms have been selected out of 4928 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 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= 14784 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 velocity [A/ps] : 0.03675 -0.02212 -0.01378 ang. mom. [amu A/ps] : 249598.12507 -25087.21737-112772.42519 kin. ener. [Kcal/mol] : 0.59774 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 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)=-3568.188 E(kin)=6308.687 temperature=429.474 | | Etotal =-9876.875 grad(E)=32.228 E(BOND)=2054.413 E(ANGL)=1774.930 | | E(DIHE)=2315.993 E(IMPR)=305.772 E(VDW )=559.379 E(ELEC)=-16928.546 | | E(HARM)=0.000 E(CDIH)=14.132 E(NCS )=0.000 E(NOE )=27.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612081 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3779.323 E(kin)=6359.104 temperature=432.907 | | Etotal =-10138.428 grad(E)=31.933 E(BOND)=2031.685 E(ANGL)=1675.453 | | E(DIHE)=2285.927 E(IMPR)=254.364 E(VDW )=424.038 E(ELEC)=-16865.077 | | E(HARM)=0.000 E(CDIH)=15.114 E(NCS )=0.000 E(NOE )=40.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3704.662 E(kin)=6270.386 temperature=426.867 | | Etotal =-9975.048 grad(E)=32.276 E(BOND)=2057.941 E(ANGL)=1727.621 | | E(DIHE)=2302.927 E(IMPR)=266.819 E(VDW )=490.506 E(ELEC)=-16863.669 | | E(HARM)=0.000 E(CDIH)=10.883 E(NCS )=0.000 E(NOE )=31.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.189 E(kin)=53.130 temperature=3.617 | | Etotal =68.784 grad(E)=0.390 E(BOND)=48.816 E(ANGL)=44.233 | | E(DIHE)=10.709 E(IMPR)=16.574 E(VDW )=26.506 E(ELEC)=33.858 | | E(HARM)=0.000 E(CDIH)=2.829 E(NCS )=0.000 E(NOE )=4.489 | | 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 611855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612588 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3958.298 E(kin)=6257.046 temperature=425.959 | | Etotal =-10215.344 grad(E)=31.662 E(BOND)=1974.022 E(ANGL)=1721.486 | | E(DIHE)=2271.746 E(IMPR)=246.662 E(VDW )=468.804 E(ELEC)=-16945.368 | | E(HARM)=0.000 E(CDIH)=9.109 E(NCS )=0.000 E(NOE )=38.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3917.266 E(kin)=6262.050 temperature=426.300 | | Etotal =-10179.317 grad(E)=31.958 E(BOND)=2023.555 E(ANGL)=1708.280 | | E(DIHE)=2269.104 E(IMPR)=245.763 E(VDW )=424.032 E(ELEC)=-16897.112 | | E(HARM)=0.000 E(CDIH)=13.068 E(NCS )=0.000 E(NOE )=33.995 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.546 E(kin)=46.838 temperature=3.189 | | Etotal =49.667 grad(E)=0.166 E(BOND)=44.227 E(ANGL)=34.639 | | E(DIHE)=8.704 E(IMPR)=4.658 E(VDW )=27.038 E(ELEC)=49.637 | | E(HARM)=0.000 E(CDIH)=4.188 E(NCS )=0.000 E(NOE )=5.810 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3810.964 E(kin)=6266.218 temperature=426.583 | | Etotal =-10077.182 grad(E)=32.117 E(BOND)=2040.748 E(ANGL)=1717.950 | | E(DIHE)=2286.015 E(IMPR)=256.291 E(VDW )=457.269 E(ELEC)=-16880.390 | | E(HARM)=0.000 E(CDIH)=11.975 E(NCS )=0.000 E(NOE )=32.959 | | 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 100 steps ----------------------- | E(kin)+E(total)=119.460 E(kin)=50.256 temperature=3.421 | | Etotal =118.450 grad(E)=0.340 E(BOND)=49.650 E(ANGL)=40.887 | | E(DIHE)=19.525 E(IMPR)=16.095 E(VDW )=42.679 E(ELEC)=45.658 | | E(HARM)=0.000 E(CDIH)=3.737 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 | ------------------------------------------------------------------------------- NBONDS: found 612910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613410 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3971.314 E(kin)=6235.371 temperature=424.483 | | Etotal =-10206.685 grad(E)=31.968 E(BOND)=1988.288 E(ANGL)=1703.581 | | E(DIHE)=2294.070 E(IMPR)=253.093 E(VDW )=587.337 E(ELEC)=-17071.917 | | E(HARM)=0.000 E(CDIH)=4.632 E(NCS )=0.000 E(NOE )=34.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3979.636 E(kin)=6245.284 temperature=425.158 | | Etotal =-10224.920 grad(E)=31.898 E(BOND)=2020.670 E(ANGL)=1683.879 | | E(DIHE)=2282.890 E(IMPR)=251.063 E(VDW )=614.405 E(ELEC)=-17124.147 | | E(HARM)=0.000 E(CDIH)=12.852 E(NCS )=0.000 E(NOE )=33.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.085 E(kin)=31.519 temperature=2.146 | | Etotal =36.009 grad(E)=0.277 E(BOND)=38.356 E(ANGL)=28.023 | | E(DIHE)=11.365 E(IMPR)=11.197 E(VDW )=70.115 E(ELEC)=94.840 | | E(HARM)=0.000 E(CDIH)=4.153 E(NCS )=0.000 E(NOE )=5.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3867.188 E(kin)=6259.240 temperature=426.108 | | Etotal =-10126.428 grad(E)=32.044 E(BOND)=2034.055 E(ANGL)=1706.593 | | E(DIHE)=2284.973 E(IMPR)=254.548 E(VDW )=509.648 E(ELEC)=-16961.643 | | E(HARM)=0.000 E(CDIH)=12.268 E(NCS )=0.000 E(NOE )=33.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=126.323 E(kin)=45.960 temperature=3.129 | | Etotal =120.980 grad(E)=0.336 E(BOND)=47.153 E(ANGL)=40.425 | | E(DIHE)=17.302 E(IMPR)=14.851 E(VDW )=91.324 E(ELEC)=132.634 | | E(HARM)=0.000 E(CDIH)=3.903 E(NCS )=0.000 E(NOE )=5.502 | | 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 613740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614367 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3997.931 E(kin)=6279.631 temperature=427.497 | | Etotal =-10277.563 grad(E)=31.675 E(BOND)=1956.101 E(ANGL)=1741.326 | | E(DIHE)=2256.485 E(IMPR)=259.974 E(VDW )=586.840 E(ELEC)=-17116.463 | | E(HARM)=0.000 E(CDIH)=14.638 E(NCS )=0.000 E(NOE )=23.537 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3993.457 E(kin)=6246.846 temperature=425.265 | | Etotal =-10240.303 grad(E)=31.846 E(BOND)=2017.874 E(ANGL)=1698.634 | | E(DIHE)=2276.285 E(IMPR)=251.984 E(VDW )=578.974 E(ELEC)=-17107.233 | | E(HARM)=0.000 E(CDIH)=12.273 E(NCS )=0.000 E(NOE )=30.906 | | 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)=14.412 E(kin)=24.190 temperature=1.647 | | Etotal =26.157 grad(E)=0.169 E(BOND)=37.086 E(ANGL)=32.110 | | E(DIHE)=10.223 E(IMPR)=12.224 E(VDW )=16.066 E(ELEC)=38.828 | | E(HARM)=0.000 E(CDIH)=4.264 E(NCS )=0.000 E(NOE )=3.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3898.755 E(kin)=6256.142 temperature=425.897 | | Etotal =-10154.897 grad(E)=31.995 E(BOND)=2030.010 E(ANGL)=1704.604 | | E(DIHE)=2282.801 E(IMPR)=253.907 E(VDW )=526.979 E(ELEC)=-16998.040 | | E(HARM)=0.000 E(CDIH)=12.269 E(NCS )=0.000 E(NOE )=32.573 | | 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 200 steps ----------------------- | E(kin)+E(total)=122.513 E(kin)=41.945 temperature=2.855 | | Etotal =116.531 grad(E)=0.315 E(BOND)=45.392 E(ANGL)=38.669 | | E(DIHE)=16.273 E(IMPR)=14.283 E(VDW )=84.975 E(ELEC)=132.458 | | E(HARM)=0.000 E(CDIH)=3.996 E(NCS )=0.000 E(NOE )=5.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 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 4928 SELRPN: 779 atoms have been selected out of 4928 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 4928 SELRPN: 779 atoms have been selected out of 4928 SELRPN: 779 atoms have been selected out of 4928 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 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 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 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 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 96 atoms have been selected out of 4928 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 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= 14784 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 velocity [A/ps] : -0.01932 -0.00207 -0.02518 ang. mom. [amu A/ps] :-143370.97118 -52425.88385-241403.18567 kin. ener. [Kcal/mol] : 0.29782 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 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)=-4245.602 E(kin)=5911.446 temperature=402.432 | | Etotal =-10157.047 grad(E)=31.467 E(BOND)=1923.631 E(ANGL)=1790.322 | | E(DIHE)=2256.485 E(IMPR)=363.963 E(VDW )=586.840 E(ELEC)=-17116.463 | | E(HARM)=0.000 E(CDIH)=14.638 E(NCS )=0.000 E(NOE )=23.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614393 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4687.572 E(kin)=5905.310 temperature=402.014 | | Etotal =-10592.883 grad(E)=31.214 E(BOND)=1882.915 E(ANGL)=1622.500 | | E(DIHE)=2286.295 E(IMPR)=272.855 E(VDW )=600.373 E(ELEC)=-17305.646 | | E(HARM)=0.000 E(CDIH)=12.807 E(NCS )=0.000 E(NOE )=35.018 | | 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)=-4517.422 E(kin)=5930.700 temperature=403.742 | | Etotal =-10448.123 grad(E)=31.392 E(BOND)=1960.479 E(ANGL)=1646.511 | | E(DIHE)=2277.697 E(IMPR)=289.594 E(VDW )=560.896 E(ELEC)=-17228.045 | | E(HARM)=0.000 E(CDIH)=11.876 E(NCS )=0.000 E(NOE )=32.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.125 E(kin)=47.387 temperature=3.226 | | Etotal =118.374 grad(E)=0.317 E(BOND)=37.614 E(ANGL)=41.013 | | E(DIHE)=8.357 E(IMPR)=21.263 E(VDW )=17.082 E(ELEC)=49.465 | | E(HARM)=0.000 E(CDIH)=5.164 E(NCS )=0.000 E(NOE )=5.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614170 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4856.008 E(kin)=5868.055 temperature=399.478 | | Etotal =-10724.063 grad(E)=31.234 E(BOND)=1942.843 E(ANGL)=1553.644 | | E(DIHE)=2307.885 E(IMPR)=257.107 E(VDW )=631.975 E(ELEC)=-17460.627 | | E(HARM)=0.000 E(CDIH)=9.326 E(NCS )=0.000 E(NOE )=33.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4752.252 E(kin)=5895.805 temperature=401.367 | | Etotal =-10648.056 grad(E)=31.104 E(BOND)=1933.756 E(ANGL)=1592.546 | | E(DIHE)=2292.780 E(IMPR)=261.606 E(VDW )=630.669 E(ELEC)=-17403.272 | | E(HARM)=0.000 E(CDIH)=11.155 E(NCS )=0.000 E(NOE )=32.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.723 E(kin)=34.301 temperature=2.335 | | Etotal =77.400 grad(E)=0.190 E(BOND)=26.358 E(ANGL)=33.208 | | E(DIHE)=6.729 E(IMPR)=10.353 E(VDW )=12.639 E(ELEC)=56.312 | | E(HARM)=0.000 E(CDIH)=3.956 E(NCS )=0.000 E(NOE )=5.121 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4634.837 E(kin)=5913.253 temperature=402.555 | | Etotal =-10548.090 grad(E)=31.248 E(BOND)=1947.117 E(ANGL)=1619.529 | | E(DIHE)=2285.238 E(IMPR)=275.600 E(VDW )=595.783 E(ELEC)=-17315.658 | | E(HARM)=0.000 E(CDIH)=11.516 E(NCS )=0.000 E(NOE )=32.786 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=158.146 E(kin)=44.894 temperature=3.056 | | Etotal =141.403 grad(E)=0.298 E(BOND)=35.119 E(ANGL)=46.049 | | E(DIHE)=10.697 E(IMPR)=21.805 E(VDW )=37.985 E(ELEC)=102.397 | | E(HARM)=0.000 E(CDIH)=4.614 E(NCS )=0.000 E(NOE )=5.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613952 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4822.465 E(kin)=5933.831 temperature=403.956 | | Etotal =-10756.296 grad(E)=31.010 E(BOND)=1906.541 E(ANGL)=1573.637 | | E(DIHE)=2282.710 E(IMPR)=246.603 E(VDW )=488.390 E(ELEC)=-17302.768 | | E(HARM)=0.000 E(CDIH)=14.584 E(NCS )=0.000 E(NOE )=34.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4831.893 E(kin)=5872.987 temperature=399.814 | | Etotal =-10704.880 grad(E)=31.031 E(BOND)=1931.399 E(ANGL)=1585.665 | | E(DIHE)=2280.637 E(IMPR)=244.283 E(VDW )=586.915 E(ELEC)=-17376.711 | | E(HARM)=0.000 E(CDIH)=11.872 E(NCS )=0.000 E(NOE )=31.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.425 E(kin)=39.136 temperature=2.664 | | Etotal =48.515 grad(E)=0.202 E(BOND)=37.620 E(ANGL)=19.757 | | E(DIHE)=10.572 E(IMPR)=11.355 E(VDW )=70.019 E(ELEC)=88.698 | | E(HARM)=0.000 E(CDIH)=3.117 E(NCS )=0.000 E(NOE )=2.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4700.522 E(kin)=5899.831 temperature=401.641 | | Etotal =-10600.353 grad(E)=31.176 E(BOND)=1941.878 E(ANGL)=1608.241 | | E(DIHE)=2283.704 E(IMPR)=265.161 E(VDW )=592.827 E(ELEC)=-17336.009 | | E(HARM)=0.000 E(CDIH)=11.634 E(NCS )=0.000 E(NOE )=32.211 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=160.305 E(kin)=47.058 temperature=3.204 | | Etotal =139.919 grad(E)=0.289 E(BOND)=36.727 E(ANGL)=42.410 | | E(DIHE)=10.874 E(IMPR)=24.040 E(VDW )=51.123 E(ELEC)=102.180 | | E(HARM)=0.000 E(CDIH)=4.178 E(NCS )=0.000 E(NOE )=4.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614045 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4967.922 E(kin)=5841.619 temperature=397.678 | | Etotal =-10809.542 grad(E)=31.038 E(BOND)=1921.620 E(ANGL)=1553.619 | | E(DIHE)=2277.457 E(IMPR)=251.210 E(VDW )=659.403 E(ELEC)=-17525.391 | | E(HARM)=0.000 E(CDIH)=20.565 E(NCS )=0.000 E(NOE )=31.975 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4891.674 E(kin)=5891.235 temperature=401.056 | | Etotal =-10782.909 grad(E)=30.986 E(BOND)=1927.479 E(ANGL)=1575.685 | | E(DIHE)=2277.434 E(IMPR)=247.202 E(VDW )=632.047 E(ELEC)=-17483.542 | | E(HARM)=0.000 E(CDIH)=11.434 E(NCS )=0.000 E(NOE )=29.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.710 E(kin)=40.045 temperature=2.726 | | Etotal =47.464 grad(E)=0.162 E(BOND)=39.301 E(ANGL)=22.705 | | E(DIHE)=6.510 E(IMPR)=6.382 E(VDW )=57.269 E(ELEC)=72.987 | | E(HARM)=0.000 E(CDIH)=3.632 E(NCS )=0.000 E(NOE )=3.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4748.310 E(kin)=5897.682 temperature=401.495 | | Etotal =-10645.992 grad(E)=31.128 E(BOND)=1938.278 E(ANGL)=1600.102 | | E(DIHE)=2282.137 E(IMPR)=260.671 E(VDW )=602.632 E(ELEC)=-17372.892 | | E(HARM)=0.000 E(CDIH)=11.584 E(NCS )=0.000 E(NOE )=31.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=162.266 E(kin)=45.559 temperature=3.101 | | Etotal =146.612 grad(E)=0.275 E(BOND)=37.903 E(ANGL)=40.946 | | E(DIHE)=10.327 E(IMPR)=22.452 E(VDW )=55.394 E(ELEC)=115.080 | | E(HARM)=0.000 E(CDIH)=4.050 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 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 4928 SELRPN: 779 atoms have been selected out of 4928 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 4928 SELRPN: 779 atoms have been selected out of 4928 SELRPN: 779 atoms have been selected out of 4928 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 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 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 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 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 96 atoms have been selected out of 4928 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 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= 14784 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 velocity [A/ps] : 0.01803 0.05766 0.02624 ang. mom. [amu A/ps] : 102434.48000 71842.77274 200004.73665 kin. ener. [Kcal/mol] : 1.27740 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 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)=-5114.842 E(kin)=5578.439 temperature=379.762 | | Etotal =-10693.281 grad(E)=30.913 E(BOND)=1892.997 E(ANGL)=1598.018 | | E(DIHE)=2277.457 E(IMPR)=351.694 E(VDW )=659.403 E(ELEC)=-17525.391 | | E(HARM)=0.000 E(CDIH)=20.565 E(NCS )=0.000 E(NOE )=31.975 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 613537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613158 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5461.232 E(kin)=5483.401 temperature=373.292 | | Etotal =-10944.633 grad(E)=30.291 E(BOND)=1937.528 E(ANGL)=1540.842 | | E(DIHE)=2264.637 E(IMPR)=271.817 E(VDW )=609.208 E(ELEC)=-17608.743 | | E(HARM)=0.000 E(CDIH)=5.484 E(NCS )=0.000 E(NOE )=34.594 | | 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)=-5353.117 E(kin)=5548.467 temperature=377.721 | | Etotal =-10901.584 grad(E)=30.505 E(BOND)=1899.861 E(ANGL)=1559.881 | | E(DIHE)=2283.232 E(IMPR)=277.589 E(VDW )=595.738 E(ELEC)=-17559.906 | | E(HARM)=0.000 E(CDIH)=11.011 E(NCS )=0.000 E(NOE )=31.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=96.500 E(kin)=43.720 temperature=2.976 | | Etotal =71.814 grad(E)=0.244 E(BOND)=36.223 E(ANGL)=26.381 | | E(DIHE)=8.456 E(IMPR)=19.129 E(VDW )=15.018 E(ELEC)=35.844 | | E(HARM)=0.000 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=3.082 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 613184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613414 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5616.342 E(kin)=5579.768 temperature=379.852 | | Etotal =-11196.111 grad(E)=29.645 E(BOND)=1843.641 E(ANGL)=1494.986 | | E(DIHE)=2276.989 E(IMPR)=254.197 E(VDW )=604.413 E(ELEC)=-17709.595 | | E(HARM)=0.000 E(CDIH)=6.944 E(NCS )=0.000 E(NOE )=32.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5547.896 E(kin)=5529.690 temperature=376.443 | | Etotal =-11077.586 grad(E)=30.196 E(BOND)=1875.579 E(ANGL)=1521.539 | | E(DIHE)=2260.424 E(IMPR)=256.811 E(VDW )=622.148 E(ELEC)=-17657.285 | | E(HARM)=0.000 E(CDIH)=10.011 E(NCS )=0.000 E(NOE )=33.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.776 E(kin)=30.800 temperature=2.097 | | Etotal =60.834 grad(E)=0.204 E(BOND)=35.346 E(ANGL)=30.225 | | E(DIHE)=8.926 E(IMPR)=7.825 E(VDW )=21.658 E(ELEC)=35.050 | | E(HARM)=0.000 E(CDIH)=3.072 E(NCS )=0.000 E(NOE )=2.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5450.507 E(kin)=5539.078 temperature=377.082 | | Etotal =-10989.585 grad(E)=30.350 E(BOND)=1887.720 E(ANGL)=1540.710 | | E(DIHE)=2271.828 E(IMPR)=267.200 E(VDW )=608.943 E(ELEC)=-17608.595 | | E(HARM)=0.000 E(CDIH)=10.511 E(NCS )=0.000 E(NOE )=32.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=125.968 E(kin)=38.964 temperature=2.653 | | Etotal =110.332 grad(E)=0.273 E(BOND)=37.791 E(ANGL)=34.239 | | E(DIHE)=14.340 E(IMPR)=17.931 E(VDW )=22.840 E(ELEC)=60.227 | | E(HARM)=0.000 E(CDIH)=3.102 E(NCS )=0.000 E(NOE )=3.021 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 613819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614277 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5758.592 E(kin)=5489.060 temperature=373.677 | | Etotal =-11247.652 grad(E)=30.169 E(BOND)=1897.755 E(ANGL)=1475.511 | | E(DIHE)=2274.308 E(IMPR)=243.631 E(VDW )=611.600 E(ELEC)=-17796.610 | | E(HARM)=0.000 E(CDIH)=17.840 E(NCS )=0.000 E(NOE )=28.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5683.243 E(kin)=5525.387 temperature=376.150 | | Etotal =-11208.631 grad(E)=30.004 E(BOND)=1858.619 E(ANGL)=1499.529 | | E(DIHE)=2279.821 E(IMPR)=246.209 E(VDW )=671.364 E(ELEC)=-17800.261 | | E(HARM)=0.000 E(CDIH)=8.187 E(NCS )=0.000 E(NOE )=27.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.837 E(kin)=38.214 temperature=2.601 | | Etotal =54.702 grad(E)=0.291 E(BOND)=31.318 E(ANGL)=22.521 | | E(DIHE)=6.189 E(IMPR)=9.320 E(VDW )=34.527 E(ELEC)=44.226 | | E(HARM)=0.000 E(CDIH)=3.187 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5528.086 E(kin)=5534.515 temperature=376.771 | | Etotal =-11062.600 grad(E)=30.235 E(BOND)=1878.020 E(ANGL)=1526.983 | | E(DIHE)=2274.492 E(IMPR)=260.203 E(VDW )=629.750 E(ELEC)=-17672.484 | | E(HARM)=0.000 E(CDIH)=9.736 E(NCS )=0.000 E(NOE )=30.700 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=151.963 E(kin)=39.250 temperature=2.672 | | Etotal =140.625 grad(E)=0.323 E(BOND)=38.304 E(ANGL)=36.434 | | E(DIHE)=12.808 E(IMPR)=18.472 E(VDW )=40.138 E(ELEC)=105.989 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=3.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5770.016 E(kin)=5485.634 temperature=373.444 | | Etotal =-11255.651 grad(E)=30.003 E(BOND)=1811.845 E(ANGL)=1507.770 | | E(DIHE)=2264.749 E(IMPR)=260.539 E(VDW )=809.822 E(ELEC)=-17968.563 | | E(HARM)=0.000 E(CDIH)=15.653 E(NCS )=0.000 E(NOE )=42.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5740.965 E(kin)=5509.001 temperature=375.035 | | Etotal =-11249.966 grad(E)=29.948 E(BOND)=1862.502 E(ANGL)=1494.420 | | E(DIHE)=2268.784 E(IMPR)=267.899 E(VDW )=733.502 E(ELEC)=-17920.558 | | E(HARM)=0.000 E(CDIH)=10.807 E(NCS )=0.000 E(NOE )=32.678 | | 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 50 steps ----------------------- | E(kin)+E(total)=27.635 E(kin)=32.892 temperature=2.239 | | Etotal =40.633 grad(E)=0.174 E(BOND)=35.154 E(ANGL)=26.690 | | E(DIHE)=9.427 E(IMPR)=10.636 E(VDW )=51.652 E(ELEC)=73.458 | | E(HARM)=0.000 E(CDIH)=4.722 E(NCS )=0.000 E(NOE )=2.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5581.306 E(kin)=5528.136 temperature=376.337 | | Etotal =-11109.442 grad(E)=30.163 E(BOND)=1874.140 E(ANGL)=1518.842 | | E(DIHE)=2273.065 E(IMPR)=262.127 E(VDW )=655.688 E(ELEC)=-17734.503 | | E(HARM)=0.000 E(CDIH)=10.004 E(NCS )=0.000 E(NOE )=31.194 | | 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 200 steps ----------------------- | E(kin)+E(total)=161.269 E(kin)=39.344 temperature=2.678 | | Etotal =147.738 grad(E)=0.318 E(BOND)=38.138 E(ANGL)=37.047 | | E(DIHE)=12.303 E(IMPR)=17.184 E(VDW )=62.399 E(ELEC)=145.991 | | E(HARM)=0.000 E(CDIH)=3.747 E(NCS )=0.000 E(NOE )=3.629 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 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 4928 SELRPN: 779 atoms have been selected out of 4928 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 4928 SELRPN: 779 atoms have been selected out of 4928 SELRPN: 779 atoms have been selected out of 4928 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 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 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 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 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 96 atoms have been selected out of 4928 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 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= 14784 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 velocity [A/ps] : 0.02110 -0.04651 0.01341 ang. mom. [amu A/ps] : -1364.40554 -30043.63062-138400.17655 kin. ener. [Kcal/mol] : 0.82114 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 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)=-6070.575 E(kin)=5064.793 temperature=344.794 | | Etotal =-11135.367 grad(E)=29.927 E(BOND)=1785.170 E(ANGL)=1550.513 | | E(DIHE)=2264.749 E(IMPR)=364.755 E(VDW )=809.822 E(ELEC)=-17968.563 | | E(HARM)=0.000 E(CDIH)=15.653 E(NCS )=0.000 E(NOE )=42.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615449 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6476.701 E(kin)=5150.745 temperature=350.646 | | Etotal =-11627.447 grad(E)=29.153 E(BOND)=1778.585 E(ANGL)=1484.779 | | E(DIHE)=2273.428 E(IMPR)=244.563 E(VDW )=665.602 E(ELEC)=-18115.219 | | E(HARM)=0.000 E(CDIH)=7.124 E(NCS )=0.000 E(NOE )=33.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6300.602 E(kin)=5192.511 temperature=353.489 | | Etotal =-11493.113 grad(E)=29.354 E(BOND)=1785.697 E(ANGL)=1460.554 | | E(DIHE)=2261.353 E(IMPR)=287.668 E(VDW )=742.673 E(ELEC)=-18074.621 | | E(HARM)=0.000 E(CDIH)=10.133 E(NCS )=0.000 E(NOE )=33.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.187 E(kin)=45.570 temperature=3.102 | | Etotal =139.286 grad(E)=0.318 E(BOND)=42.408 E(ANGL)=40.710 | | E(DIHE)=7.986 E(IMPR)=31.525 E(VDW )=47.442 E(ELEC)=41.237 | | E(HARM)=0.000 E(CDIH)=2.932 E(NCS )=0.000 E(NOE )=3.406 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 615653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616098 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6634.707 E(kin)=5151.849 temperature=350.721 | | Etotal =-11786.556 grad(E)=28.623 E(BOND)=1772.664 E(ANGL)=1375.375 | | E(DIHE)=2262.928 E(IMPR)=275.285 E(VDW )=677.356 E(ELEC)=-18188.751 | | E(HARM)=0.000 E(CDIH)=6.731 E(NCS )=0.000 E(NOE )=31.856 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6573.641 E(kin)=5160.275 temperature=351.294 | | Etotal =-11733.916 grad(E)=28.979 E(BOND)=1750.863 E(ANGL)=1409.752 | | E(DIHE)=2265.757 E(IMPR)=253.873 E(VDW )=665.684 E(ELEC)=-18121.795 | | E(HARM)=0.000 E(CDIH)=8.689 E(NCS )=0.000 E(NOE )=33.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.110 E(kin)=38.182 temperature=2.599 | | Etotal =48.828 grad(E)=0.339 E(BOND)=26.888 E(ANGL)=37.594 | | E(DIHE)=6.006 E(IMPR)=10.391 E(VDW )=15.774 E(ELEC)=45.262 | | E(HARM)=0.000 E(CDIH)=2.637 E(NCS )=0.000 E(NOE )=1.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6437.121 E(kin)=5176.393 temperature=352.392 | | Etotal =-11613.514 grad(E)=29.167 E(BOND)=1768.280 E(ANGL)=1435.153 | | E(DIHE)=2263.555 E(IMPR)=270.770 E(VDW )=704.179 E(ELEC)=-18098.208 | | E(HARM)=0.000 E(CDIH)=9.411 E(NCS )=0.000 E(NOE )=33.345 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=174.230 E(kin)=45.022 temperature=3.065 | | Etotal =159.339 grad(E)=0.379 E(BOND)=39.548 E(ANGL)=46.696 | | E(DIHE)=7.401 E(IMPR)=28.921 E(VDW )=52.265 E(ELEC)=49.304 | | E(HARM)=0.000 E(CDIH)=2.880 E(NCS )=0.000 E(NOE )=2.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617678 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6725.027 E(kin)=5194.318 temperature=353.612 | | Etotal =-11919.345 grad(E)=28.346 E(BOND)=1743.240 E(ANGL)=1411.654 | | E(DIHE)=2280.530 E(IMPR)=238.096 E(VDW )=740.293 E(ELEC)=-18375.524 | | E(HARM)=0.000 E(CDIH)=6.172 E(NCS )=0.000 E(NOE )=36.194 | | 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)=-6666.309 E(kin)=5152.847 temperature=350.789 | | Etotal =-11819.157 grad(E)=28.899 E(BOND)=1746.169 E(ANGL)=1413.086 | | E(DIHE)=2267.168 E(IMPR)=245.532 E(VDW )=724.119 E(ELEC)=-18259.252 | | E(HARM)=0.000 E(CDIH)=8.992 E(NCS )=0.000 E(NOE )=35.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.309 E(kin)=40.121 temperature=2.731 | | Etotal =67.829 grad(E)=0.344 E(BOND)=30.835 E(ANGL)=32.831 | | E(DIHE)=7.662 E(IMPR)=14.221 E(VDW )=16.892 E(ELEC)=76.815 | | E(HARM)=0.000 E(CDIH)=2.736 E(NCS )=0.000 E(NOE )=4.294 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6513.517 E(kin)=5168.545 temperature=351.857 | | Etotal =-11682.062 grad(E)=29.078 E(BOND)=1760.910 E(ANGL)=1427.798 | | E(DIHE)=2264.760 E(IMPR)=262.358 E(VDW )=710.825 E(ELEC)=-18151.889 | | E(HARM)=0.000 E(CDIH)=9.271 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=181.266 E(kin)=44.845 temperature=3.053 | | Etotal =166.904 grad(E)=0.388 E(BOND)=38.318 E(ANGL)=43.831 | | E(DIHE)=7.680 E(IMPR)=27.687 E(VDW )=44.772 E(ELEC)=96.700 | | E(HARM)=0.000 E(CDIH)=2.840 E(NCS )=0.000 E(NOE )=3.409 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 618305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620888 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6756.662 E(kin)=5138.282 temperature=349.797 | | Etotal =-11894.943 grad(E)=28.733 E(BOND)=1750.875 E(ANGL)=1396.285 | | E(DIHE)=2265.745 E(IMPR)=236.324 E(VDW )=738.613 E(ELEC)=-18332.686 | | E(HARM)=0.000 E(CDIH)=14.241 E(NCS )=0.000 E(NOE )=35.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6753.157 E(kin)=5144.576 temperature=350.226 | | Etotal =-11897.733 grad(E)=28.793 E(BOND)=1740.503 E(ANGL)=1403.863 | | E(DIHE)=2268.659 E(IMPR)=243.577 E(VDW )=733.742 E(ELEC)=-18334.067 | | E(HARM)=0.000 E(CDIH)=10.506 E(NCS )=0.000 E(NOE )=35.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.777 E(kin)=32.550 temperature=2.216 | | Etotal =32.983 grad(E)=0.235 E(BOND)=28.554 E(ANGL)=23.515 | | E(DIHE)=5.649 E(IMPR)=9.737 E(VDW )=21.658 E(ELEC)=41.224 | | E(HARM)=0.000 E(CDIH)=3.509 E(NCS )=0.000 E(NOE )=2.690 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6573.427 E(kin)=5162.552 temperature=351.449 | | Etotal =-11735.979 grad(E)=29.006 E(BOND)=1755.808 E(ANGL)=1421.814 | | E(DIHE)=2265.735 E(IMPR)=257.663 E(VDW )=716.554 E(ELEC)=-18197.434 | | E(HARM)=0.000 E(CDIH)=9.580 E(NCS )=0.000 E(NOE )=34.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=188.342 E(kin)=43.370 temperature=2.952 | | Etotal =172.876 grad(E)=0.377 E(BOND)=37.191 E(ANGL)=41.067 | | E(DIHE)=7.421 E(IMPR)=25.783 E(VDW )=41.463 E(ELEC)=116.880 | | E(HARM)=0.000 E(CDIH)=3.068 E(NCS )=0.000 E(NOE )=3.316 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 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 4928 SELRPN: 779 atoms have been selected out of 4928 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 4928 SELRPN: 779 atoms have been selected out of 4928 SELRPN: 779 atoms have been selected out of 4928 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 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 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 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 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 96 atoms have been selected out of 4928 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 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= 14784 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 velocity [A/ps] : -0.03716 -0.02743 0.00114 ang. mom. [amu A/ps] : -84620.24984-183903.14222 54502.12568 kin. ener. [Kcal/mol] : 0.62862 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 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)=-6956.165 E(kin)=4829.848 temperature=328.800 | | Etotal =-11786.013 grad(E)=28.699 E(BOND)=1723.652 E(ANGL)=1437.908 | | E(DIHE)=2265.745 E(IMPR)=330.854 E(VDW )=738.613 E(ELEC)=-18332.686 | | E(HARM)=0.000 E(CDIH)=14.241 E(NCS )=0.000 E(NOE )=35.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621276 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7382.854 E(kin)=4757.096 temperature=323.847 | | Etotal =-12139.950 grad(E)=27.932 E(BOND)=1646.192 E(ANGL)=1368.051 | | E(DIHE)=2280.459 E(IMPR)=244.205 E(VDW )=613.570 E(ELEC)=-18330.565 | | E(HARM)=0.000 E(CDIH)=7.317 E(NCS )=0.000 E(NOE )=30.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7239.023 E(kin)=4824.503 temperature=328.436 | | Etotal =-12063.526 grad(E)=28.073 E(BOND)=1694.743 E(ANGL)=1356.308 | | E(DIHE)=2268.287 E(IMPR)=258.210 E(VDW )=701.881 E(ELEC)=-18390.374 | | E(HARM)=0.000 E(CDIH)=7.755 E(NCS )=0.000 E(NOE )=39.664 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.728 E(kin)=46.135 temperature=3.141 | | Etotal =102.078 grad(E)=0.254 E(BOND)=27.656 E(ANGL)=33.100 | | E(DIHE)=5.041 E(IMPR)=18.530 E(VDW )=40.198 E(ELEC)=43.408 | | E(HARM)=0.000 E(CDIH)=2.268 E(NCS )=0.000 E(NOE )=4.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623333 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7511.681 E(kin)=4775.591 temperature=325.106 | | Etotal =-12287.272 grad(E)=27.931 E(BOND)=1684.954 E(ANGL)=1321.830 | | E(DIHE)=2255.507 E(IMPR)=249.506 E(VDW )=728.850 E(ELEC)=-18577.339 | | E(HARM)=0.000 E(CDIH)=11.861 E(NCS )=0.000 E(NOE )=37.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7471.819 E(kin)=4791.137 temperature=326.165 | | Etotal =-12262.956 grad(E)=27.738 E(BOND)=1673.143 E(ANGL)=1311.476 | | E(DIHE)=2270.351 E(IMPR)=246.277 E(VDW )=690.671 E(ELEC)=-18498.689 | | E(HARM)=0.000 E(CDIH)=10.015 E(NCS )=0.000 E(NOE )=33.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.620 E(kin)=25.677 temperature=1.748 | | Etotal =33.968 grad(E)=0.179 E(BOND)=24.186 E(ANGL)=21.852 | | E(DIHE)=8.908 E(IMPR)=11.480 E(VDW )=52.812 E(ELEC)=68.520 | | E(HARM)=0.000 E(CDIH)=2.096 E(NCS )=0.000 E(NOE )=3.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7355.421 E(kin)=4807.820 temperature=327.300 | | Etotal =-12163.241 grad(E)=27.905 E(BOND)=1683.943 E(ANGL)=1333.892 | | E(DIHE)=2269.319 E(IMPR)=252.243 E(VDW )=696.276 E(ELEC)=-18444.532 | | E(HARM)=0.000 E(CDIH)=8.885 E(NCS )=0.000 E(NOE )=36.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.838 E(kin)=40.892 temperature=2.784 | | Etotal =125.419 grad(E)=0.276 E(BOND)=28.134 E(ANGL)=35.903 | | E(DIHE)=7.311 E(IMPR)=16.528 E(VDW )=47.265 E(ELEC)=78.884 | | E(HARM)=0.000 E(CDIH)=2.459 E(NCS )=0.000 E(NOE )=5.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625464 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7550.804 E(kin)=4771.226 temperature=324.809 | | Etotal =-12322.029 grad(E)=27.852 E(BOND)=1631.604 E(ANGL)=1315.968 | | E(DIHE)=2266.359 E(IMPR)=238.180 E(VDW )=774.753 E(ELEC)=-18593.985 | | E(HARM)=0.000 E(CDIH)=10.442 E(NCS )=0.000 E(NOE )=34.649 | | 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)=-7543.901 E(kin)=4778.142 temperature=325.280 | | Etotal =-12322.042 grad(E)=27.653 E(BOND)=1666.860 E(ANGL)=1317.179 | | E(DIHE)=2260.073 E(IMPR)=243.069 E(VDW )=840.517 E(ELEC)=-18690.407 | | E(HARM)=0.000 E(CDIH)=7.936 E(NCS )=0.000 E(NOE )=32.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.103 E(kin)=28.214 temperature=1.921 | | Etotal =38.538 grad(E)=0.193 E(BOND)=31.670 E(ANGL)=20.324 | | E(DIHE)=3.980 E(IMPR)=10.242 E(VDW )=53.757 E(ELEC)=64.206 | | E(HARM)=0.000 E(CDIH)=2.696 E(NCS )=0.000 E(NOE )=5.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7418.248 E(kin)=4797.927 temperature=326.627 | | Etotal =-12216.175 grad(E)=27.821 E(BOND)=1678.249 E(ANGL)=1328.321 | | E(DIHE)=2266.237 E(IMPR)=249.185 E(VDW )=744.356 E(ELEC)=-18526.490 | | E(HARM)=0.000 E(CDIH)=8.568 E(NCS )=0.000 E(NOE )=35.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=152.197 E(kin)=39.697 temperature=2.702 | | Etotal =128.785 grad(E)=0.278 E(BOND)=30.445 E(ANGL)=32.544 | | E(DIHE)=7.740 E(IMPR)=15.355 E(VDW )=84.119 E(ELEC)=137.685 | | E(HARM)=0.000 E(CDIH)=2.580 E(NCS )=0.000 E(NOE )=5.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629546 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7667.606 E(kin)=4756.832 temperature=323.829 | | Etotal =-12424.438 grad(E)=27.333 E(BOND)=1620.252 E(ANGL)=1307.011 | | E(DIHE)=2267.004 E(IMPR)=259.629 E(VDW )=815.866 E(ELEC)=-18741.087 | | E(HARM)=0.000 E(CDIH)=14.001 E(NCS )=0.000 E(NOE )=32.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7623.164 E(kin)=4788.154 temperature=325.962 | | Etotal =-12411.318 grad(E)=27.488 E(BOND)=1651.452 E(ANGL)=1303.951 | | E(DIHE)=2264.068 E(IMPR)=238.862 E(VDW )=789.663 E(ELEC)=-18699.752 | | E(HARM)=0.000 E(CDIH)=10.339 E(NCS )=0.000 E(NOE )=30.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.185 E(kin)=30.056 temperature=2.046 | | Etotal =36.226 grad(E)=0.238 E(BOND)=31.327 E(ANGL)=23.388 | | E(DIHE)=4.751 E(IMPR)=12.055 E(VDW )=11.546 E(ELEC)=46.678 | | E(HARM)=0.000 E(CDIH)=3.105 E(NCS )=0.000 E(NOE )=2.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7469.477 E(kin)=4795.484 temperature=326.461 | | Etotal =-12264.961 grad(E)=27.738 E(BOND)=1671.549 E(ANGL)=1322.229 | | E(DIHE)=2265.695 E(IMPR)=246.604 E(VDW )=755.683 E(ELEC)=-18569.806 | | E(HARM)=0.000 E(CDIH)=9.011 E(NCS )=0.000 E(NOE )=34.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=159.654 E(kin)=37.758 temperature=2.570 | | Etotal =141.094 grad(E)=0.305 E(BOND)=32.789 E(ANGL)=32.287 | | E(DIHE)=7.174 E(IMPR)=15.269 E(VDW )=75.665 E(ELEC)=142.798 | | E(HARM)=0.000 E(CDIH)=2.826 E(NCS )=0.000 E(NOE )=5.439 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 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 4928 SELRPN: 779 atoms have been selected out of 4928 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 4928 SELRPN: 779 atoms have been selected out of 4928 SELRPN: 779 atoms have been selected out of 4928 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 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 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 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 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 96 atoms have been selected out of 4928 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 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= 14784 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 velocity [A/ps] : -0.00998 0.01638 -0.01172 ang. mom. [amu A/ps] : -8344.01603 -74767.19876 184030.02228 kin. ener. [Kcal/mol] : 0.14869 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 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)=-7903.753 E(kin)=4404.379 temperature=299.836 | | Etotal =-12308.132 grad(E)=27.442 E(BOND)=1596.205 E(ANGL)=1346.388 | | E(DIHE)=2267.004 E(IMPR)=360.604 E(VDW )=815.866 E(ELEC)=-18741.087 | | E(HARM)=0.000 E(CDIH)=14.001 E(NCS )=0.000 E(NOE )=32.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630705 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8404.477 E(kin)=4422.947 temperature=301.100 | | Etotal =-12827.424 grad(E)=26.245 E(BOND)=1539.693 E(ANGL)=1201.241 | | E(DIHE)=2268.816 E(IMPR)=236.564 E(VDW )=787.864 E(ELEC)=-18891.401 | | E(HARM)=0.000 E(CDIH)=8.629 E(NCS )=0.000 E(NOE )=21.170 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8217.083 E(kin)=4468.515 temperature=304.202 | | Etotal =-12685.597 grad(E)=26.531 E(BOND)=1588.396 E(ANGL)=1241.255 | | E(DIHE)=2275.569 E(IMPR)=235.455 E(VDW )=812.752 E(ELEC)=-18877.453 | | E(HARM)=0.000 E(CDIH)=9.697 E(NCS )=0.000 E(NOE )=28.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=155.615 E(kin)=44.774 temperature=3.048 | | Etotal =133.282 grad(E)=0.451 E(BOND)=32.720 E(ANGL)=33.965 | | E(DIHE)=6.066 E(IMPR)=28.901 E(VDW )=22.220 E(ELEC)=66.166 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=2.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632533 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8397.726 E(kin)=4435.930 temperature=301.983 | | Etotal =-12833.655 grad(E)=26.041 E(BOND)=1614.659 E(ANGL)=1183.139 | | E(DIHE)=2261.554 E(IMPR)=230.387 E(VDW )=840.242 E(ELEC)=-19007.746 | | E(HARM)=0.000 E(CDIH)=7.943 E(NCS )=0.000 E(NOE )=36.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8401.227 E(kin)=4405.591 temperature=299.918 | | Etotal =-12806.818 grad(E)=26.288 E(BOND)=1575.706 E(ANGL)=1217.511 | | E(DIHE)=2270.882 E(IMPR)=226.645 E(VDW )=831.280 E(ELEC)=-18966.631 | | E(HARM)=0.000 E(CDIH)=7.181 E(NCS )=0.000 E(NOE )=30.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.720 E(kin)=34.976 temperature=2.381 | | Etotal =38.351 grad(E)=0.374 E(BOND)=29.480 E(ANGL)=23.773 | | E(DIHE)=5.912 E(IMPR)=7.731 E(VDW )=23.280 E(ELEC)=42.457 | | E(HARM)=0.000 E(CDIH)=1.861 E(NCS )=0.000 E(NOE )=5.580 | | E(COUP)=0.000 E(CARB)=0.000 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)=-8309.155 E(kin)=4437.053 temperature=302.060 | | Etotal =-12746.208 grad(E)=26.409 E(BOND)=1582.051 E(ANGL)=1229.383 | | E(DIHE)=2273.225 E(IMPR)=231.050 E(VDW )=822.016 E(ELEC)=-18922.042 | | E(HARM)=0.000 E(CDIH)=8.439 E(NCS )=0.000 E(NOE )=29.671 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=143.906 E(kin)=51.028 temperature=3.474 | | Etotal =115.287 grad(E)=0.431 E(BOND)=31.782 E(ANGL)=31.628 | | E(DIHE)=6.432 E(IMPR)=21.609 E(VDW )=24.569 E(ELEC)=71.263 | | E(HARM)=0.000 E(CDIH)=2.491 E(NCS )=0.000 E(NOE )=4.576 | | 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 633202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634799 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8549.622 E(kin)=4435.517 temperature=301.955 | | Etotal =-12985.139 grad(E)=25.738 E(BOND)=1531.087 E(ANGL)=1221.896 | | E(DIHE)=2252.970 E(IMPR)=220.105 E(VDW )=895.722 E(ELEC)=-19140.381 | | E(HARM)=0.000 E(CDIH)=6.290 E(NCS )=0.000 E(NOE )=27.170 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8466.891 E(kin)=4425.440 temperature=301.269 | | Etotal =-12892.332 grad(E)=26.156 E(BOND)=1570.202 E(ANGL)=1194.125 | | E(DIHE)=2265.907 E(IMPR)=215.588 E(VDW )=882.909 E(ELEC)=-19061.626 | | E(HARM)=0.000 E(CDIH)=7.633 E(NCS )=0.000 E(NOE )=32.931 | | 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 50 steps ----------------------- | E(kin)+E(total)=46.318 E(kin)=31.210 temperature=2.125 | | Etotal =57.052 grad(E)=0.328 E(BOND)=24.667 E(ANGL)=23.130 | | E(DIHE)=8.153 E(IMPR)=12.094 E(VDW )=40.728 E(ELEC)=82.077 | | E(HARM)=0.000 E(CDIH)=1.809 E(NCS )=0.000 E(NOE )=3.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8361.733 E(kin)=4433.182 temperature=301.796 | | Etotal =-12794.916 grad(E)=26.325 E(BOND)=1578.101 E(ANGL)=1217.630 | | E(DIHE)=2270.786 E(IMPR)=225.896 E(VDW )=842.313 E(ELEC)=-18968.570 | | E(HARM)=0.000 E(CDIH)=8.170 E(NCS )=0.000 E(NOE )=30.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=141.598 E(kin)=45.723 temperature=3.113 | | Etotal =121.205 grad(E)=0.417 E(BOND)=30.123 E(ANGL)=33.488 | | E(DIHE)=7.851 E(IMPR)=20.327 E(VDW )=42.183 E(ELEC)=99.804 | | E(HARM)=0.000 E(CDIH)=2.317 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 | ------------------------------------------------------------------------------- NBONDS: found 635494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637525 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8608.991 E(kin)=4451.368 temperature=303.034 | | Etotal =-13060.359 grad(E)=25.897 E(BOND)=1551.406 E(ANGL)=1209.782 | | E(DIHE)=2259.869 E(IMPR)=203.449 E(VDW )=974.483 E(ELEC)=-19298.284 | | E(HARM)=0.000 E(CDIH)=8.200 E(NCS )=0.000 E(NOE )=30.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8586.886 E(kin)=4415.199 temperature=300.572 | | Etotal =-13002.084 grad(E)=25.925 E(BOND)=1558.645 E(ANGL)=1205.231 | | E(DIHE)=2263.472 E(IMPR)=221.897 E(VDW )=978.592 E(ELEC)=-19271.308 | | E(HARM)=0.000 E(CDIH)=8.624 E(NCS )=0.000 E(NOE )=32.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.053 E(kin)=29.736 temperature=2.024 | | Etotal =39.690 grad(E)=0.272 E(BOND)=28.168 E(ANGL)=23.577 | | E(DIHE)=7.225 E(IMPR)=11.213 E(VDW )=35.542 E(ELEC)=53.310 | | E(HARM)=0.000 E(CDIH)=1.699 E(NCS )=0.000 E(NOE )=3.305 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8418.022 E(kin)=4428.686 temperature=301.490 | | Etotal =-12846.708 grad(E)=26.225 E(BOND)=1573.237 E(ANGL)=1214.530 | | E(DIHE)=2268.957 E(IMPR)=224.896 E(VDW )=876.383 E(ELEC)=-19044.255 | | E(HARM)=0.000 E(CDIH)=8.284 E(NCS )=0.000 E(NOE )=31.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=157.333 E(kin)=43.007 temperature=2.928 | | Etotal =139.496 grad(E)=0.423 E(BOND)=30.820 E(ANGL)=31.763 | | E(DIHE)=8.325 E(IMPR)=18.556 E(VDW )=71.642 E(ELEC)=159.266 | | E(HARM)=0.000 E(CDIH)=2.188 E(NCS )=0.000 E(NOE )=4.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 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 4928 SELRPN: 779 atoms have been selected out of 4928 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 4928 SELRPN: 779 atoms have been selected out of 4928 SELRPN: 779 atoms have been selected out of 4928 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 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 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 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 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 96 atoms have been selected out of 4928 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 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= 14784 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 velocity [A/ps] : 0.05087 0.05377 -0.01584 ang. mom. [amu A/ps] : -75739.45613 153085.02367 178250.38925 kin. ener. [Kcal/mol] : 1.68722 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 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)=-8970.869 E(kin)=4014.597 temperature=273.301 | | Etotal =-12985.466 grad(E)=26.034 E(BOND)=1528.837 E(ANGL)=1247.618 | | E(DIHE)=2259.869 E(IMPR)=263.074 E(VDW )=974.483 E(ELEC)=-19298.284 | | E(HARM)=0.000 E(CDIH)=8.200 E(NCS )=0.000 E(NOE )=30.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638005 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9359.975 E(kin)=4068.277 temperature=276.955 | | Etotal =-13428.252 grad(E)=25.403 E(BOND)=1509.417 E(ANGL)=1135.459 | | E(DIHE)=2261.779 E(IMPR)=205.790 E(VDW )=927.175 E(ELEC)=-19511.372 | | E(HARM)=0.000 E(CDIH)=11.485 E(NCS )=0.000 E(NOE )=32.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9168.232 E(kin)=4088.691 temperature=278.345 | | Etotal =-13256.923 grad(E)=25.788 E(BOND)=1525.391 E(ANGL)=1159.510 | | E(DIHE)=2265.424 E(IMPR)=217.878 E(VDW )=964.840 E(ELEC)=-19429.650 | | E(HARM)=0.000 E(CDIH)=9.202 E(NCS )=0.000 E(NOE )=30.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.538 E(kin)=30.228 temperature=2.058 | | Etotal =116.553 grad(E)=0.278 E(BOND)=23.163 E(ANGL)=31.236 | | E(DIHE)=7.026 E(IMPR)=11.017 E(VDW )=24.500 E(ELEC)=75.901 | | E(HARM)=0.000 E(CDIH)=2.508 E(NCS )=0.000 E(NOE )=2.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638742 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9440.283 E(kin)=4041.538 temperature=275.135 | | Etotal =-13481.821 grad(E)=25.209 E(BOND)=1547.744 E(ANGL)=1082.543 | | E(DIHE)=2249.327 E(IMPR)=226.541 E(VDW )=927.592 E(ELEC)=-19553.287 | | E(HARM)=0.000 E(CDIH)=4.648 E(NCS )=0.000 E(NOE )=33.072 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9398.261 E(kin)=4048.189 temperature=275.587 | | Etotal =-13446.450 grad(E)=25.467 E(BOND)=1513.917 E(ANGL)=1111.953 | | E(DIHE)=2256.135 E(IMPR)=198.197 E(VDW )=981.717 E(ELEC)=-19548.147 | | E(HARM)=0.000 E(CDIH)=7.448 E(NCS )=0.000 E(NOE )=32.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.980 E(kin)=27.314 temperature=1.859 | | Etotal =42.629 grad(E)=0.217 E(BOND)=16.484 E(ANGL)=26.414 | | E(DIHE)=8.244 E(IMPR)=12.817 E(VDW )=31.670 E(ELEC)=31.379 | | E(HARM)=0.000 E(CDIH)=1.815 E(NCS )=0.000 E(NOE )=2.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9283.246 E(kin)=4068.440 temperature=276.966 | | Etotal =-13351.687 grad(E)=25.627 E(BOND)=1519.654 E(ANGL)=1135.732 | | E(DIHE)=2260.780 E(IMPR)=208.037 E(VDW )=973.278 E(ELEC)=-19488.898 | | E(HARM)=0.000 E(CDIH)=8.325 E(NCS )=0.000 E(NOE )=31.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=143.921 E(kin)=35.214 temperature=2.397 | | Etotal =129.155 grad(E)=0.297 E(BOND)=20.906 E(ANGL)=37.444 | | E(DIHE)=8.957 E(IMPR)=15.481 E(VDW )=29.544 E(ELEC)=82.965 | | E(HARM)=0.000 E(CDIH)=2.358 E(NCS )=0.000 E(NOE )=2.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640428 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9479.482 E(kin)=4019.798 temperature=273.655 | | Etotal =-13499.280 grad(E)=25.504 E(BOND)=1496.612 E(ANGL)=1119.696 | | E(DIHE)=2250.531 E(IMPR)=184.572 E(VDW )=1044.470 E(ELEC)=-19638.777 | | E(HARM)=0.000 E(CDIH)=9.042 E(NCS )=0.000 E(NOE )=34.576 | | 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)=-9475.343 E(kin)=4044.321 temperature=275.324 | | Etotal =-13519.663 grad(E)=25.382 E(BOND)=1493.195 E(ANGL)=1094.106 | | E(DIHE)=2254.456 E(IMPR)=204.447 E(VDW )=951.736 E(ELEC)=-19558.153 | | E(HARM)=0.000 E(CDIH)=7.784 E(NCS )=0.000 E(NOE )=32.765 | | 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 50 steps ----------------------- | E(kin)+E(total)=19.194 E(kin)=28.281 temperature=1.925 | | Etotal =29.912 grad(E)=0.246 E(BOND)=20.665 E(ANGL)=22.614 | | E(DIHE)=4.898 E(IMPR)=12.315 E(VDW )=50.548 E(ELEC)=47.835 | | E(HARM)=0.000 E(CDIH)=1.882 E(NCS )=0.000 E(NOE )=3.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9347.279 E(kin)=4060.400 temperature=276.419 | | Etotal =-13407.679 grad(E)=25.546 E(BOND)=1510.834 E(ANGL)=1121.856 | | E(DIHE)=2258.672 E(IMPR)=206.840 E(VDW )=966.098 E(ELEC)=-19511.983 | | E(HARM)=0.000 E(CDIH)=8.145 E(NCS )=0.000 E(NOE )=31.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=148.768 E(kin)=34.965 temperature=2.380 | | Etotal =133.001 grad(E)=0.304 E(BOND)=24.275 E(ANGL)=38.603 | | E(DIHE)=8.389 E(IMPR)=14.601 E(VDW )=39.201 E(ELEC)=80.108 | | E(HARM)=0.000 E(CDIH)=2.225 E(NCS )=0.000 E(NOE )=2.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642716 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9507.671 E(kin)=4069.904 temperature=277.066 | | Etotal =-13577.576 grad(E)=25.627 E(BOND)=1460.652 E(ANGL)=1154.222 | | E(DIHE)=2252.171 E(IMPR)=216.147 E(VDW )=933.757 E(ELEC)=-19634.655 | | E(HARM)=0.000 E(CDIH)=8.793 E(NCS )=0.000 E(NOE )=31.338 | | 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)=-9477.686 E(kin)=4045.451 temperature=275.401 | | Etotal =-13523.137 grad(E)=25.356 E(BOND)=1490.598 E(ANGL)=1115.881 | | E(DIHE)=2255.888 E(IMPR)=210.173 E(VDW )=975.454 E(ELEC)=-19608.443 | | E(HARM)=0.000 E(CDIH)=7.408 E(NCS )=0.000 E(NOE )=29.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.385 E(kin)=32.538 temperature=2.215 | | Etotal =38.619 grad(E)=0.248 E(BOND)=18.969 E(ANGL)=20.230 | | E(DIHE)=5.875 E(IMPR)=10.922 E(VDW )=41.937 E(ELEC)=29.463 | | E(HARM)=0.000 E(CDIH)=2.046 E(NCS )=0.000 E(NOE )=4.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9379.880 E(kin)=4056.663 temperature=276.164 | | Etotal =-13436.543 grad(E)=25.498 E(BOND)=1505.775 E(ANGL)=1120.363 | | E(DIHE)=2257.976 E(IMPR)=207.674 E(VDW )=968.437 E(ELEC)=-19536.098 | | E(HARM)=0.000 E(CDIH)=7.960 E(NCS )=0.000 E(NOE )=31.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=141.002 E(kin)=34.979 temperature=2.381 | | Etotal =127.040 grad(E)=0.302 E(BOND)=24.672 E(ANGL)=35.024 | | E(DIHE)=7.929 E(IMPR)=13.849 E(VDW )=40.108 E(ELEC)=82.308 | | E(HARM)=0.000 E(CDIH)=2.205 E(NCS )=0.000 E(NOE )=3.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 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 4928 SELRPN: 779 atoms have been selected out of 4928 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 4928 SELRPN: 779 atoms have been selected out of 4928 SELRPN: 779 atoms have been selected out of 4928 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 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 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 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 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 96 atoms have been selected out of 4928 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 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= 14784 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 velocity [A/ps] : 0.00067 0.00819 -0.00722 ang. mom. [amu A/ps] : 24323.11195 145144.40441 87761.48439 kin. ener. [Kcal/mol] : 0.03525 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 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)=-9840.519 E(kin)=3654.151 temperature=248.763 | | Etotal =-13494.671 grad(E)=25.914 E(BOND)=1439.325 E(ANGL)=1191.230 | | E(DIHE)=2252.171 E(IMPR)=283.371 E(VDW )=933.757 E(ELEC)=-19634.655 | | E(HARM)=0.000 E(CDIH)=8.793 E(NCS )=0.000 E(NOE )=31.338 | | 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 643413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643862 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10224.715 E(kin)=3685.425 temperature=250.892 | | Etotal =-13910.141 grad(E)=24.624 E(BOND)=1415.679 E(ANGL)=1067.957 | | E(DIHE)=2243.660 E(IMPR)=193.962 E(VDW )=1045.117 E(ELEC)=-19915.802 | | E(HARM)=0.000 E(CDIH)=9.240 E(NCS )=0.000 E(NOE )=30.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10067.992 E(kin)=3719.169 temperature=253.189 | | Etotal =-13787.161 grad(E)=25.041 E(BOND)=1434.353 E(ANGL)=1084.451 | | E(DIHE)=2253.659 E(IMPR)=206.325 E(VDW )=978.670 E(ELEC)=-19782.299 | | E(HARM)=0.000 E(CDIH)=8.002 E(NCS )=0.000 E(NOE )=29.679 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.592 E(kin)=38.285 temperature=2.606 | | Etotal =108.112 grad(E)=0.344 E(BOND)=23.032 E(ANGL)=39.868 | | E(DIHE)=6.727 E(IMPR)=15.290 E(VDW )=32.806 E(ELEC)=89.978 | | E(HARM)=0.000 E(CDIH)=2.024 E(NCS )=0.000 E(NOE )=1.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644856 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10361.092 E(kin)=3675.489 temperature=250.215 | | Etotal =-14036.580 grad(E)=24.529 E(BOND)=1390.941 E(ANGL)=1014.119 | | E(DIHE)=2255.519 E(IMPR)=226.520 E(VDW )=1119.728 E(ELEC)=-20078.961 | | E(HARM)=0.000 E(CDIH)=6.389 E(NCS )=0.000 E(NOE )=29.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10301.071 E(kin)=3688.927 temperature=251.130 | | Etotal =-13989.998 grad(E)=24.688 E(BOND)=1413.591 E(ANGL)=1041.368 | | E(DIHE)=2253.424 E(IMPR)=205.416 E(VDW )=1093.419 E(ELEC)=-20033.436 | | E(HARM)=0.000 E(CDIH)=5.504 E(NCS )=0.000 E(NOE )=30.716 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.289 E(kin)=26.989 temperature=1.837 | | Etotal =41.286 grad(E)=0.262 E(BOND)=26.869 E(ANGL)=19.764 | | E(DIHE)=8.666 E(IMPR)=10.825 E(VDW )=37.583 E(ELEC)=66.638 | | E(HARM)=0.000 E(CDIH)=1.305 E(NCS )=0.000 E(NOE )=2.613 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10184.531 E(kin)=3704.048 temperature=252.159 | | Etotal =-13888.579 grad(E)=24.864 E(BOND)=1423.972 E(ANGL)=1062.909 | | E(DIHE)=2253.542 E(IMPR)=205.870 E(VDW )=1036.045 E(ELEC)=-19907.868 | | E(HARM)=0.000 E(CDIH)=6.753 E(NCS )=0.000 E(NOE )=30.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.382 E(kin)=36.411 temperature=2.479 | | Etotal =130.315 grad(E)=0.353 E(BOND)=27.092 E(ANGL)=38.132 | | E(DIHE)=7.758 E(IMPR)=13.255 E(VDW )=67.352 E(ELEC)=148.444 | | E(HARM)=0.000 E(CDIH)=2.112 E(NCS )=0.000 E(NOE )=2.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647236 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10445.683 E(kin)=3701.795 temperature=252.006 | | Etotal =-14147.477 grad(E)=24.494 E(BOND)=1398.547 E(ANGL)=1023.748 | | E(DIHE)=2266.136 E(IMPR)=198.195 E(VDW )=1049.567 E(ELEC)=-20117.655 | | E(HARM)=0.000 E(CDIH)=6.557 E(NCS )=0.000 E(NOE )=27.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10378.399 E(kin)=3684.149 temperature=250.805 | | Etotal =-14062.548 grad(E)=24.565 E(BOND)=1408.584 E(ANGL)=1032.848 | | E(DIHE)=2255.647 E(IMPR)=201.925 E(VDW )=1073.139 E(ELEC)=-20070.007 | | E(HARM)=0.000 E(CDIH)=7.444 E(NCS )=0.000 E(NOE )=27.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.847 E(kin)=25.983 temperature=1.769 | | Etotal =42.848 grad(E)=0.232 E(BOND)=15.647 E(ANGL)=18.934 | | E(DIHE)=4.427 E(IMPR)=9.842 E(VDW )=21.248 E(ELEC)=41.278 | | E(HARM)=0.000 E(CDIH)=1.906 E(NCS )=0.000 E(NOE )=3.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10249.154 E(kin)=3697.415 temperature=251.708 | | Etotal =-13946.569 grad(E)=24.764 E(BOND)=1418.843 E(ANGL)=1052.889 | | E(DIHE)=2254.243 E(IMPR)=204.555 E(VDW )=1048.409 E(ELEC)=-19961.914 | | E(HARM)=0.000 E(CDIH)=6.983 E(NCS )=0.000 E(NOE )=29.423 | | 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 150 steps ----------------------- | E(kin)+E(total)=151.140 E(kin)=34.596 temperature=2.355 | | Etotal =136.598 grad(E)=0.348 E(BOND)=24.971 E(ANGL)=35.912 | | E(DIHE)=6.903 E(IMPR)=12.364 E(VDW )=58.995 E(ELEC)=145.260 | | E(HARM)=0.000 E(CDIH)=2.071 E(NCS )=0.000 E(NOE )=2.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649599 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10444.598 E(kin)=3696.589 temperature=251.652 | | Etotal =-14141.187 grad(E)=24.271 E(BOND)=1359.678 E(ANGL)=1069.935 | | E(DIHE)=2252.906 E(IMPR)=204.896 E(VDW )=1050.365 E(ELEC)=-20120.211 | | E(HARM)=0.000 E(CDIH)=8.734 E(NCS )=0.000 E(NOE )=32.510 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10429.058 E(kin)=3671.534 temperature=249.946 | | Etotal =-14100.592 grad(E)=24.461 E(BOND)=1399.403 E(ANGL)=1042.340 | | E(DIHE)=2257.573 E(IMPR)=209.661 E(VDW )=1072.574 E(ELEC)=-20120.505 | | E(HARM)=0.000 E(CDIH)=8.994 E(NCS )=0.000 E(NOE )=29.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.857 E(kin)=27.093 temperature=1.844 | | Etotal =31.560 grad(E)=0.213 E(BOND)=19.357 E(ANGL)=18.767 | | E(DIHE)=5.891 E(IMPR)=10.250 E(VDW )=12.728 E(ELEC)=30.767 | | E(HARM)=0.000 E(CDIH)=2.755 E(NCS )=0.000 E(NOE )=3.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10294.130 E(kin)=3690.945 temperature=251.267 | | Etotal =-13985.075 grad(E)=24.689 E(BOND)=1413.983 E(ANGL)=1050.252 | | E(DIHE)=2255.076 E(IMPR)=205.831 E(VDW )=1054.450 E(ELEC)=-20001.562 | | E(HARM)=0.000 E(CDIH)=7.486 E(NCS )=0.000 E(NOE )=29.409 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=152.642 E(kin)=34.738 temperature=2.365 | | Etotal =136.716 grad(E)=0.345 E(BOND)=25.143 E(ANGL)=32.805 | | E(DIHE)=6.818 E(IMPR)=12.075 E(VDW )=52.539 E(ELEC)=144.145 | | E(HARM)=0.000 E(CDIH)=2.423 E(NCS )=0.000 E(NOE )=3.173 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 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 4928 SELRPN: 779 atoms have been selected out of 4928 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 4928 SELRPN: 779 atoms have been selected out of 4928 SELRPN: 779 atoms have been selected out of 4928 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 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 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 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 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 96 atoms have been selected out of 4928 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 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= 14784 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 velocity [A/ps] : -0.00939 0.00032 -0.00742 ang. mom. [amu A/ps] : 198961.76260 19126.02868 153157.88231 kin. ener. [Kcal/mol] : 0.04224 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 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)=-10753.013 E(kin)=3310.225 temperature=225.349 | | Etotal =-14063.238 grad(E)=24.706 E(BOND)=1340.219 E(ANGL)=1105.215 | | E(DIHE)=2252.906 E(IMPR)=267.024 E(VDW )=1050.365 E(ELEC)=-20120.211 | | E(HARM)=0.000 E(CDIH)=8.734 E(NCS )=0.000 E(NOE )=32.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650570 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11151.958 E(kin)=3336.123 temperature=227.112 | | Etotal =-14488.081 grad(E)=23.647 E(BOND)=1314.257 E(ANGL)=950.248 | | E(DIHE)=2272.046 E(IMPR)=190.071 E(VDW )=1042.351 E(ELEC)=-20293.563 | | E(HARM)=0.000 E(CDIH)=10.592 E(NCS )=0.000 E(NOE )=25.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10994.305 E(kin)=3354.424 temperature=228.358 | | Etotal =-14348.729 grad(E)=23.902 E(BOND)=1357.273 E(ANGL)=978.293 | | E(DIHE)=2255.020 E(IMPR)=206.981 E(VDW )=1032.185 E(ELEC)=-20218.924 | | E(HARM)=0.000 E(CDIH)=8.528 E(NCS )=0.000 E(NOE )=31.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.790 E(kin)=31.636 temperature=2.154 | | Etotal =108.953 grad(E)=0.291 E(BOND)=34.981 E(ANGL)=32.103 | | E(DIHE)=6.917 E(IMPR)=12.675 E(VDW )=15.640 E(ELEC)=72.325 | | E(HARM)=0.000 E(CDIH)=2.476 E(NCS )=0.000 E(NOE )=2.356 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 650840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652004 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11284.624 E(kin)=3333.337 temperature=226.923 | | Etotal =-14617.961 grad(E)=23.219 E(BOND)=1323.840 E(ANGL)=917.601 | | E(DIHE)=2263.224 E(IMPR)=197.174 E(VDW )=1203.106 E(ELEC)=-20561.053 | | E(HARM)=0.000 E(CDIH)=8.764 E(NCS )=0.000 E(NOE )=29.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11217.583 E(kin)=3321.140 temperature=226.092 | | Etotal =-14538.723 grad(E)=23.515 E(BOND)=1340.561 E(ANGL)=949.302 | | E(DIHE)=2262.549 E(IMPR)=192.234 E(VDW )=1102.134 E(ELEC)=-20420.120 | | E(HARM)=0.000 E(CDIH)=8.831 E(NCS )=0.000 E(NOE )=25.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.139 E(kin)=26.017 temperature=1.771 | | Etotal =53.362 grad(E)=0.327 E(BOND)=28.893 E(ANGL)=24.414 | | E(DIHE)=3.814 E(IMPR)=6.208 E(VDW )=64.453 E(ELEC)=95.324 | | E(HARM)=0.000 E(CDIH)=2.494 E(NCS )=0.000 E(NOE )=2.150 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11105.944 E(kin)=3337.782 temperature=227.225 | | Etotal =-14443.726 grad(E)=23.708 E(BOND)=1348.917 E(ANGL)=963.798 | | E(DIHE)=2258.784 E(IMPR)=199.607 E(VDW )=1067.159 E(ELEC)=-20319.522 | | E(HARM)=0.000 E(CDIH)=8.680 E(NCS )=0.000 E(NOE )=28.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.410 E(kin)=33.404 temperature=2.274 | | Etotal =127.998 grad(E)=0.365 E(BOND)=33.152 E(ANGL)=31.992 | | E(DIHE)=6.736 E(IMPR)=12.408 E(VDW )=58.503 E(ELEC)=131.449 | | E(HARM)=0.000 E(CDIH)=2.489 E(NCS )=0.000 E(NOE )=3.804 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 652693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654893 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11356.134 E(kin)=3303.851 temperature=224.915 | | Etotal =-14659.985 grad(E)=22.905 E(BOND)=1306.053 E(ANGL)=942.672 | | E(DIHE)=2253.952 E(IMPR)=193.858 E(VDW )=1221.806 E(ELEC)=-20608.713 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=24.630 | | 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)=-11339.600 E(kin)=3312.547 temperature=225.507 | | Etotal =-14652.147 grad(E)=23.273 E(BOND)=1334.121 E(ANGL)=934.687 | | E(DIHE)=2255.917 E(IMPR)=197.218 E(VDW )=1207.347 E(ELEC)=-20615.838 | | E(HARM)=0.000 E(CDIH)=7.341 E(NCS )=0.000 E(NOE )=27.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.294 E(kin)=23.556 temperature=1.604 | | Etotal =33.844 grad(E)=0.230 E(BOND)=29.971 E(ANGL)=16.004 | | E(DIHE)=5.896 E(IMPR)=5.787 E(VDW )=22.327 E(ELEC)=30.585 | | E(HARM)=0.000 E(CDIH)=1.640 E(NCS )=0.000 E(NOE )=2.271 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11183.829 E(kin)=3329.370 temperature=226.653 | | Etotal =-14513.200 grad(E)=23.563 E(BOND)=1343.985 E(ANGL)=954.094 | | E(DIHE)=2257.829 E(IMPR)=198.811 E(VDW )=1113.889 E(ELEC)=-20418.294 | | E(HARM)=0.000 E(CDIH)=8.233 E(NCS )=0.000 E(NOE )=28.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=162.956 E(kin)=32.716 temperature=2.227 | | Etotal =144.766 grad(E)=0.386 E(BOND)=32.875 E(ANGL)=30.919 | | E(DIHE)=6.607 E(IMPR)=10.727 E(VDW )=82.554 E(ELEC)=177.039 | | E(HARM)=0.000 E(CDIH)=2.329 E(NCS )=0.000 E(NOE )=3.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657840 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11338.495 E(kin)=3314.801 temperature=225.661 | | Etotal =-14653.296 grad(E)=23.168 E(BOND)=1302.243 E(ANGL)=956.681 | | E(DIHE)=2257.157 E(IMPR)=182.953 E(VDW )=1139.131 E(ELEC)=-20522.716 | | E(HARM)=0.000 E(CDIH)=5.214 E(NCS )=0.000 E(NOE )=26.042 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11357.126 E(kin)=3303.778 temperature=224.910 | | Etotal =-14660.904 grad(E)=23.203 E(BOND)=1324.023 E(ANGL)=947.161 | | E(DIHE)=2258.401 E(IMPR)=190.520 E(VDW )=1168.743 E(ELEC)=-20583.950 | | E(HARM)=0.000 E(CDIH)=8.607 E(NCS )=0.000 E(NOE )=25.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.427 E(kin)=20.160 temperature=1.372 | | Etotal =21.677 grad(E)=0.147 E(BOND)=30.161 E(ANGL)=15.025 | | E(DIHE)=4.057 E(IMPR)=7.007 E(VDW )=23.587 E(ELEC)=28.940 | | E(HARM)=0.000 E(CDIH)=2.230 E(NCS )=0.000 E(NOE )=1.594 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11227.153 E(kin)=3322.972 temperature=226.217 | | Etotal =-14550.126 grad(E)=23.473 E(BOND)=1338.994 E(ANGL)=952.361 | | E(DIHE)=2257.972 E(IMPR)=196.738 E(VDW )=1127.602 E(ELEC)=-20459.708 | | E(HARM)=0.000 E(CDIH)=8.327 E(NCS )=0.000 E(NOE )=27.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=159.904 E(kin)=32.050 temperature=2.182 | | Etotal =141.160 grad(E)=0.376 E(BOND)=33.358 E(ANGL)=27.972 | | E(DIHE)=6.076 E(IMPR)=10.558 E(VDW )=76.254 E(ELEC)=169.888 | | E(HARM)=0.000 E(CDIH)=2.311 E(NCS )=0.000 E(NOE )=3.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 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 4928 SELRPN: 779 atoms have been selected out of 4928 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 4928 SELRPN: 779 atoms have been selected out of 4928 SELRPN: 779 atoms have been selected out of 4928 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 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 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 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 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 96 atoms have been selected out of 4928 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 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= 14784 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 velocity [A/ps] : 0.00919 0.00208 0.03773 ang. mom. [amu A/ps] :-108377.28528-129919.25478 82078.50991 kin. ener. [Kcal/mol] : 0.44526 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 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)=-11721.489 E(kin)=2903.513 temperature=197.662 | | Etotal =-14625.002 grad(E)=23.267 E(BOND)=1283.443 E(ANGL)=989.413 | | E(DIHE)=2257.157 E(IMPR)=197.315 E(VDW )=1139.131 E(ELEC)=-20522.716 | | E(HARM)=0.000 E(CDIH)=5.214 E(NCS )=0.000 E(NOE )=26.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 658920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659789 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12101.796 E(kin)=2962.034 temperature=201.645 | | Etotal =-15063.830 grad(E)=21.917 E(BOND)=1215.274 E(ANGL)=880.770 | | E(DIHE)=2253.678 E(IMPR)=178.251 E(VDW )=1248.057 E(ELEC)=-20873.655 | | E(HARM)=0.000 E(CDIH)=6.760 E(NCS )=0.000 E(NOE )=27.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11925.260 E(kin)=2985.261 temperature=203.227 | | Etotal =-14910.522 grad(E)=22.332 E(BOND)=1269.087 E(ANGL)=901.084 | | E(DIHE)=2256.321 E(IMPR)=180.150 E(VDW )=1158.471 E(ELEC)=-20709.854 | | E(HARM)=0.000 E(CDIH)=7.309 E(NCS )=0.000 E(NOE )=26.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.858 E(kin)=28.322 temperature=1.928 | | Etotal =116.797 grad(E)=0.323 E(BOND)=29.963 E(ANGL)=21.370 | | E(DIHE)=5.448 E(IMPR)=8.635 E(VDW )=45.968 E(ELEC)=119.726 | | E(HARM)=0.000 E(CDIH)=1.898 E(NCS )=0.000 E(NOE )=3.097 | | 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 660293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660935 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12152.455 E(kin)=2933.549 temperature=199.706 | | Etotal =-15086.003 grad(E)=21.957 E(BOND)=1267.309 E(ANGL)=855.624 | | E(DIHE)=2262.783 E(IMPR)=173.274 E(VDW )=1311.121 E(ELEC)=-20999.136 | | E(HARM)=0.000 E(CDIH)=6.604 E(NCS )=0.000 E(NOE )=36.418 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12135.510 E(kin)=2943.405 temperature=200.377 | | Etotal =-15078.915 grad(E)=21.953 E(BOND)=1253.151 E(ANGL)=852.438 | | E(DIHE)=2260.842 E(IMPR)=178.521 E(VDW )=1294.131 E(ELEC)=-20951.479 | | E(HARM)=0.000 E(CDIH)=5.610 E(NCS )=0.000 E(NOE )=27.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.938 E(kin)=26.515 temperature=1.805 | | Etotal =31.511 grad(E)=0.208 E(BOND)=28.543 E(ANGL)=12.668 | | E(DIHE)=6.016 E(IMPR)=7.386 E(VDW )=30.505 E(ELEC)=52.278 | | E(HARM)=0.000 E(CDIH)=1.285 E(NCS )=0.000 E(NOE )=4.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12030.385 E(kin)=2964.333 temperature=201.802 | | Etotal =-14994.718 grad(E)=22.142 E(BOND)=1261.119 E(ANGL)=876.761 | | E(DIHE)=2258.581 E(IMPR)=179.335 E(VDW )=1226.301 E(ELEC)=-20830.666 | | E(HARM)=0.000 E(CDIH)=6.459 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=136.286 E(kin)=34.505 temperature=2.349 | | Etotal =120.026 grad(E)=0.331 E(BOND)=30.327 E(ANGL)=30.003 | | E(DIHE)=6.168 E(IMPR)=8.076 E(VDW )=78.248 E(ELEC)=152.083 | | E(HARM)=0.000 E(CDIH)=1.830 E(NCS )=0.000 E(NOE )=4.011 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 661093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662152 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12181.216 E(kin)=2967.218 temperature=201.998 | | Etotal =-15148.434 grad(E)=21.626 E(BOND)=1200.399 E(ANGL)=882.910 | | E(DIHE)=2263.733 E(IMPR)=171.412 E(VDW )=1303.569 E(ELEC)=-20998.474 | | E(HARM)=0.000 E(CDIH)=6.410 E(NCS )=0.000 E(NOE )=21.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12194.852 E(kin)=2941.876 temperature=200.273 | | Etotal =-15136.728 grad(E)=21.847 E(BOND)=1244.012 E(ANGL)=858.643 | | E(DIHE)=2259.760 E(IMPR)=173.727 E(VDW )=1298.693 E(ELEC)=-21004.900 | | E(HARM)=0.000 E(CDIH)=5.550 E(NCS )=0.000 E(NOE )=27.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.543 E(kin)=23.945 temperature=1.630 | | Etotal =23.276 grad(E)=0.178 E(BOND)=27.843 E(ANGL)=15.346 | | E(DIHE)=4.599 E(IMPR)=7.907 E(VDW )=8.263 E(ELEC)=23.799 | | E(HARM)=0.000 E(CDIH)=1.311 E(NCS )=0.000 E(NOE )=4.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12085.208 E(kin)=2956.847 temperature=201.292 | | Etotal =-15042.055 grad(E)=22.044 E(BOND)=1255.417 E(ANGL)=870.722 | | E(DIHE)=2258.974 E(IMPR)=177.466 E(VDW )=1250.432 E(ELEC)=-20888.744 | | E(HARM)=0.000 E(CDIH)=6.156 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.959 E(kin)=33.120 temperature=2.255 | | Etotal =119.441 grad(E)=0.321 E(BOND)=30.604 E(ANGL)=27.415 | | E(DIHE)=5.720 E(IMPR)=8.445 E(VDW )=72.589 E(ELEC)=149.514 | | E(HARM)=0.000 E(CDIH)=1.729 E(NCS )=0.000 E(NOE )=4.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 662724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663989 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12226.537 E(kin)=2945.086 temperature=200.492 | | Etotal =-15171.622 grad(E)=21.966 E(BOND)=1228.633 E(ANGL)=863.069 | | E(DIHE)=2269.578 E(IMPR)=177.896 E(VDW )=1284.900 E(ELEC)=-21029.185 | | E(HARM)=0.000 E(CDIH)=5.340 E(NCS )=0.000 E(NOE )=28.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12203.830 E(kin)=2943.591 temperature=200.390 | | Etotal =-15147.422 grad(E)=21.828 E(BOND)=1244.451 E(ANGL)=858.536 | | E(DIHE)=2265.207 E(IMPR)=175.072 E(VDW )=1298.726 E(ELEC)=-21022.636 | | E(HARM)=0.000 E(CDIH)=6.096 E(NCS )=0.000 E(NOE )=27.127 | | 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)=17.104 E(kin)=14.521 temperature=0.989 | | Etotal =22.338 grad(E)=0.118 E(BOND)=25.887 E(ANGL)=13.772 | | E(DIHE)=3.482 E(IMPR)=6.824 E(VDW )=10.715 E(ELEC)=24.577 | | E(HARM)=0.000 E(CDIH)=1.174 E(NCS )=0.000 E(NOE )=4.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12114.863 E(kin)=2953.533 temperature=201.067 | | Etotal =-15068.397 grad(E)=21.990 E(BOND)=1252.675 E(ANGL)=867.675 | | E(DIHE)=2260.532 E(IMPR)=176.867 E(VDW )=1262.505 E(ELEC)=-20922.217 | | E(HARM)=0.000 E(CDIH)=6.141 E(NCS )=0.000 E(NOE )=27.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=128.744 E(kin)=30.139 temperature=2.052 | | Etotal =113.605 grad(E)=0.299 E(BOND)=29.875 E(ANGL)=25.277 | | E(DIHE)=5.904 E(IMPR)=8.136 E(VDW )=66.467 E(ELEC)=142.402 | | E(HARM)=0.000 E(CDIH)=1.609 E(NCS )=0.000 E(NOE )=4.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 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 4928 SELRPN: 779 atoms have been selected out of 4928 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 4928 SELRPN: 779 atoms have been selected out of 4928 SELRPN: 779 atoms have been selected out of 4928 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 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 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 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 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 96 atoms have been selected out of 4928 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 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= 14784 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 velocity [A/ps] : -0.01742 0.00675 0.01665 ang. mom. [amu A/ps] :-142011.06319 -4711.72979 -808.51455 kin. ener. [Kcal/mol] : 0.18436 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 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)=-12591.932 E(kin)=2557.566 temperature=174.111 | | Etotal =-15149.498 grad(E)=22.038 E(BOND)=1213.311 E(ANGL)=893.085 | | E(DIHE)=2269.578 E(IMPR)=185.325 E(VDW )=1284.900 E(ELEC)=-21029.185 | | E(HARM)=0.000 E(CDIH)=5.340 E(NCS )=0.000 E(NOE )=28.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 663888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663984 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12943.825 E(kin)=2570.668 temperature=175.003 | | Etotal =-15514.493 grad(E)=20.931 E(BOND)=1199.908 E(ANGL)=784.393 | | E(DIHE)=2255.904 E(IMPR)=165.944 E(VDW )=1309.261 E(ELEC)=-21265.514 | | E(HARM)=0.000 E(CDIH)=9.182 E(NCS )=0.000 E(NOE )=26.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12817.486 E(kin)=2613.488 temperature=177.918 | | Etotal =-15430.973 grad(E)=21.228 E(BOND)=1203.365 E(ANGL)=802.382 | | E(DIHE)=2265.270 E(IMPR)=168.828 E(VDW )=1273.254 E(ELEC)=-21176.665 | | E(HARM)=0.000 E(CDIH)=5.904 E(NCS )=0.000 E(NOE )=26.688 | | 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 50 steps ----------------------- | E(kin)+E(total)=114.882 E(kin)=32.727 temperature=2.228 | | Etotal =96.042 grad(E)=0.310 E(BOND)=19.160 E(ANGL)=20.642 | | E(DIHE)=5.520 E(IMPR)=7.122 E(VDW )=14.639 E(ELEC)=70.558 | | E(HARM)=0.000 E(CDIH)=1.537 E(NCS )=0.000 E(NOE )=2.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 664077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664534 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13065.911 E(kin)=2573.726 temperature=175.211 | | Etotal =-15639.636 grad(E)=20.526 E(BOND)=1166.033 E(ANGL)=764.287 | | E(DIHE)=2248.278 E(IMPR)=154.573 E(VDW )=1389.386 E(ELEC)=-21400.903 | | E(HARM)=0.000 E(CDIH)=4.123 E(NCS )=0.000 E(NOE )=34.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13017.199 E(kin)=2585.574 temperature=176.017 | | Etotal =-15602.773 grad(E)=20.824 E(BOND)=1179.424 E(ANGL)=770.449 | | E(DIHE)=2248.075 E(IMPR)=163.535 E(VDW )=1331.250 E(ELEC)=-21330.365 | | E(HARM)=0.000 E(CDIH)=5.945 E(NCS )=0.000 E(NOE )=28.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.749 E(kin)=20.129 temperature=1.370 | | Etotal =39.700 grad(E)=0.281 E(BOND)=15.156 E(ANGL)=18.873 | | E(DIHE)=3.957 E(IMPR)=7.297 E(VDW )=22.351 E(ELEC)=35.540 | | E(HARM)=0.000 E(CDIH)=1.484 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)=-12917.343 E(kin)=2599.531 temperature=176.967 | | Etotal =-15516.873 grad(E)=21.026 E(BOND)=1191.395 E(ANGL)=786.415 | | E(DIHE)=2256.672 E(IMPR)=166.181 E(VDW )=1302.252 E(ELEC)=-21253.515 | | E(HARM)=0.000 E(CDIH)=5.925 E(NCS )=0.000 E(NOE )=27.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=131.911 E(kin)=30.544 temperature=2.079 | | Etotal =113.044 grad(E)=0.358 E(BOND)=21.017 E(ANGL)=25.418 | | E(DIHE)=9.848 E(IMPR)=7.680 E(VDW )=34.609 E(ELEC)=95.009 | | E(HARM)=0.000 E(CDIH)=1.511 E(NCS )=0.000 E(NOE )=3.322 | | 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 665172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666516 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13076.445 E(kin)=2584.380 temperature=175.936 | | Etotal =-15660.825 grad(E)=20.729 E(BOND)=1160.072 E(ANGL)=754.172 | | E(DIHE)=2249.162 E(IMPR)=179.988 E(VDW )=1384.170 E(ELEC)=-21428.184 | | E(HARM)=0.000 E(CDIH)=8.775 E(NCS )=0.000 E(NOE )=31.020 | | 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)=-13075.777 E(kin)=2572.495 temperature=175.127 | | Etotal =-15648.272 grad(E)=20.695 E(BOND)=1176.572 E(ANGL)=765.905 | | E(DIHE)=2252.926 E(IMPR)=155.711 E(VDW )=1404.039 E(ELEC)=-21439.082 | | E(HARM)=0.000 E(CDIH)=6.156 E(NCS )=0.000 E(NOE )=29.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.301 E(kin)=15.444 temperature=1.051 | | Etotal =17.260 grad(E)=0.217 E(BOND)=18.192 E(ANGL)=14.964 | | E(DIHE)=4.562 E(IMPR)=6.990 E(VDW )=17.950 E(ELEC)=26.498 | | E(HARM)=0.000 E(CDIH)=1.330 E(NCS )=0.000 E(NOE )=2.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12970.154 E(kin)=2590.519 temperature=176.354 | | Etotal =-15560.673 grad(E)=20.916 E(BOND)=1186.454 E(ANGL)=779.579 | | E(DIHE)=2255.423 E(IMPR)=162.691 E(VDW )=1336.181 E(ELEC)=-21315.371 | | E(HARM)=0.000 E(CDIH)=6.002 E(NCS )=0.000 E(NOE )=28.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.154 E(kin)=29.392 temperature=2.001 | | Etotal =111.604 grad(E)=0.354 E(BOND)=21.298 E(ANGL)=24.471 | | E(DIHE)=8.644 E(IMPR)=8.943 E(VDW )=56.642 E(ELEC)=117.916 | | E(HARM)=0.000 E(CDIH)=1.457 E(NCS )=0.000 E(NOE )=3.194 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 667017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668025 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13080.255 E(kin)=2559.739 temperature=174.259 | | Etotal =-15639.995 grad(E)=20.915 E(BOND)=1165.843 E(ANGL)=800.037 | | E(DIHE)=2245.954 E(IMPR)=169.364 E(VDW )=1427.380 E(ELEC)=-21481.142 | | E(HARM)=0.000 E(CDIH)=4.864 E(NCS )=0.000 E(NOE )=27.706 | | 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)=-13102.783 E(kin)=2571.137 temperature=175.034 | | Etotal =-15673.920 grad(E)=20.607 E(BOND)=1178.474 E(ANGL)=768.564 | | E(DIHE)=2242.599 E(IMPR)=162.883 E(VDW )=1389.952 E(ELEC)=-21452.310 | | E(HARM)=0.000 E(CDIH)=7.225 E(NCS )=0.000 E(NOE )=28.694 | | 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)=14.151 E(kin)=18.278 temperature=1.244 | | Etotal =21.514 grad(E)=0.168 E(BOND)=17.975 E(ANGL)=15.129 | | E(DIHE)=3.819 E(IMPR)=6.768 E(VDW )=23.690 E(ELEC)=21.591 | | E(HARM)=0.000 E(CDIH)=1.904 E(NCS )=0.000 E(NOE )=2.215 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13003.311 E(kin)=2585.673 temperature=176.024 | | Etotal =-15588.985 grad(E)=20.839 E(BOND)=1184.459 E(ANGL)=776.825 | | E(DIHE)=2252.217 E(IMPR)=162.739 E(VDW )=1349.624 E(ELEC)=-21349.606 | | E(HARM)=0.000 E(CDIH)=6.308 E(NCS )=0.000 E(NOE )=28.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=127.473 E(kin)=28.317 temperature=1.928 | | Etotal =108.912 grad(E)=0.345 E(BOND)=20.807 E(ANGL)=23.002 | | E(DIHE)=9.514 E(IMPR)=8.452 E(VDW )=55.576 E(ELEC)=118.578 | | E(HARM)=0.000 E(CDIH)=1.667 E(NCS )=0.000 E(NOE )=2.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 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 4928 SELRPN: 779 atoms have been selected out of 4928 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 4928 SELRPN: 779 atoms have been selected out of 4928 SELRPN: 779 atoms have been selected out of 4928 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 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 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 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 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 96 atoms have been selected out of 4928 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 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= 14784 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 velocity [A/ps] : -0.00328 0.02081 -0.00277 ang. mom. [amu A/ps] : -35302.66409-102648.16592 84983.21098 kin. ener. [Kcal/mol] : 0.13291 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 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)=-13377.138 E(kin)=2234.028 temperature=152.085 | | Etotal =-15611.166 grad(E)=21.068 E(BOND)=1157.876 E(ANGL)=828.404 | | E(DIHE)=2245.954 E(IMPR)=177.792 E(VDW )=1427.380 E(ELEC)=-21481.142 | | E(HARM)=0.000 E(CDIH)=4.864 E(NCS )=0.000 E(NOE )=27.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 668375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13837.708 E(kin)=2229.524 temperature=151.779 | | Etotal =-16067.232 grad(E)=19.263 E(BOND)=1067.360 E(ANGL)=711.682 | | E(DIHE)=2253.480 E(IMPR)=145.558 E(VDW )=1400.148 E(ELEC)=-21679.273 | | E(HARM)=0.000 E(CDIH)=7.067 E(NCS )=0.000 E(NOE )=26.746 | | 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)=-13667.249 E(kin)=2258.912 temperature=153.779 | | Etotal =-15926.161 grad(E)=19.778 E(BOND)=1122.245 E(ANGL)=716.016 | | E(DIHE)=2251.891 E(IMPR)=152.468 E(VDW )=1403.263 E(ELEC)=-21603.224 | | E(HARM)=0.000 E(CDIH)=5.606 E(NCS )=0.000 E(NOE )=25.573 | | 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)=141.055 E(kin)=31.488 temperature=2.144 | | Etotal =117.971 grad(E)=0.358 E(BOND)=20.198 E(ANGL)=27.477 | | E(DIHE)=3.255 E(IMPR)=8.064 E(VDW )=26.619 E(ELEC)=59.158 | | E(HARM)=0.000 E(CDIH)=1.222 E(NCS )=0.000 E(NOE )=2.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 668764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668845 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13880.912 E(kin)=2219.713 temperature=151.111 | | Etotal =-16100.624 grad(E)=18.867 E(BOND)=1092.584 E(ANGL)=680.030 | | E(DIHE)=2247.955 E(IMPR)=144.139 E(VDW )=1421.856 E(ELEC)=-21725.754 | | E(HARM)=0.000 E(CDIH)=8.364 E(NCS )=0.000 E(NOE )=30.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13876.758 E(kin)=2207.969 temperature=150.311 | | Etotal =-16084.728 grad(E)=19.317 E(BOND)=1101.102 E(ANGL)=689.671 | | E(DIHE)=2254.817 E(IMPR)=143.604 E(VDW )=1406.800 E(ELEC)=-21714.985 | | E(HARM)=0.000 E(CDIH)=6.122 E(NCS )=0.000 E(NOE )=28.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.579 E(kin)=18.045 temperature=1.228 | | Etotal =23.150 grad(E)=0.253 E(BOND)=15.212 E(ANGL)=14.780 | | E(DIHE)=3.433 E(IMPR)=5.633 E(VDW )=15.703 E(ELEC)=18.381 | | E(HARM)=0.000 E(CDIH)=1.276 E(NCS )=0.000 E(NOE )=1.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13772.004 E(kin)=2233.441 temperature=152.045 | | Etotal =-16005.445 grad(E)=19.548 E(BOND)=1111.673 E(ANGL)=702.844 | | E(DIHE)=2253.354 E(IMPR)=148.036 E(VDW )=1405.032 E(ELEC)=-21659.105 | | E(HARM)=0.000 E(CDIH)=5.864 E(NCS )=0.000 E(NOE )=26.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.304 E(kin)=36.157 temperature=2.461 | | Etotal =116.243 grad(E)=0.386 E(BOND)=20.771 E(ANGL)=25.695 | | E(DIHE)=3.651 E(IMPR)=8.248 E(VDW )=21.925 E(ELEC)=71.003 | | E(HARM)=0.000 E(CDIH)=1.276 E(NCS )=0.000 E(NOE )=2.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 669150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669424 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13905.421 E(kin)=2197.057 temperature=149.568 | | Etotal =-16102.478 grad(E)=19.266 E(BOND)=1103.611 E(ANGL)=693.711 | | E(DIHE)=2256.674 E(IMPR)=137.887 E(VDW )=1398.158 E(ELEC)=-21721.449 | | E(HARM)=0.000 E(CDIH)=5.525 E(NCS )=0.000 E(NOE )=23.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13885.300 E(kin)=2206.534 temperature=150.214 | | Etotal =-16091.834 grad(E)=19.302 E(BOND)=1101.513 E(ANGL)=694.446 | | E(DIHE)=2247.336 E(IMPR)=144.666 E(VDW )=1432.146 E(ELEC)=-21745.480 | | E(HARM)=0.000 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=28.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.655 E(kin)=17.114 temperature=1.165 | | Etotal =21.885 grad(E)=0.241 E(BOND)=11.878 E(ANGL)=14.577 | | E(DIHE)=4.595 E(IMPR)=6.188 E(VDW )=18.122 E(ELEC)=19.366 | | E(HARM)=0.000 E(CDIH)=1.550 E(NCS )=0.000 E(NOE )=2.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13809.769 E(kin)=2224.472 temperature=151.435 | | Etotal =-16034.241 grad(E)=19.466 E(BOND)=1108.287 E(ANGL)=700.044 | | E(DIHE)=2251.348 E(IMPR)=146.913 E(VDW )=1414.070 E(ELEC)=-21687.896 | | E(HARM)=0.000 E(CDIH)=5.688 E(NCS )=0.000 E(NOE )=27.306 | | 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 150 steps ----------------------- | E(kin)+E(total)=130.313 E(kin)=33.616 temperature=2.288 | | Etotal =104.050 grad(E)=0.364 E(BOND)=18.910 E(ANGL)=22.949 | | E(DIHE)=4.896 E(IMPR)=7.787 E(VDW )=24.358 E(ELEC)=71.721 | | E(HARM)=0.000 E(CDIH)=1.396 E(NCS )=0.000 E(NOE )=2.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 669819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670704 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13883.241 E(kin)=2194.195 temperature=149.374 | | Etotal =-16077.437 grad(E)=19.707 E(BOND)=1087.101 E(ANGL)=724.496 | | E(DIHE)=2251.753 E(IMPR)=154.039 E(VDW )=1481.951 E(ELEC)=-21804.612 | | E(HARM)=0.000 E(CDIH)=5.868 E(NCS )=0.000 E(NOE )=21.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13895.774 E(kin)=2201.286 temperature=149.856 | | Etotal =-16097.059 grad(E)=19.277 E(BOND)=1102.698 E(ANGL)=699.265 | | E(DIHE)=2254.522 E(IMPR)=143.582 E(VDW )=1429.185 E(ELEC)=-21759.471 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=27.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.924 E(kin)=14.463 temperature=0.985 | | Etotal =15.768 grad(E)=0.200 E(BOND)=13.249 E(ANGL)=13.963 | | E(DIHE)=2.571 E(IMPR)=5.314 E(VDW )=28.849 E(ELEC)=29.658 | | E(HARM)=0.000 E(CDIH)=1.397 E(NCS )=0.000 E(NOE )=2.560 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13831.270 E(kin)=2218.675 temperature=151.040 | | Etotal =-16049.946 grad(E)=19.419 E(BOND)=1106.890 E(ANGL)=699.850 | | E(DIHE)=2252.141 E(IMPR)=146.080 E(VDW )=1417.848 E(ELEC)=-21705.790 | | E(HARM)=0.000 E(CDIH)=5.786 E(NCS )=0.000 E(NOE )=27.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=118.890 E(kin)=31.633 temperature=2.153 | | Etotal =94.455 grad(E)=0.340 E(BOND)=17.831 E(ANGL)=21.068 | | E(DIHE)=4.639 E(IMPR)=7.390 E(VDW )=26.380 E(ELEC)=70.981 | | E(HARM)=0.000 E(CDIH)=1.406 E(NCS )=0.000 E(NOE )=2.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 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 4928 SELRPN: 779 atoms have been selected out of 4928 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 4928 SELRPN: 779 atoms have been selected out of 4928 SELRPN: 779 atoms have been selected out of 4928 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 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 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 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 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 96 atoms have been selected out of 4928 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 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= 14784 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 velocity [A/ps] : 0.00938 -0.00741 0.00578 ang. mom. [amu A/ps] : -55694.41882 78034.11003 -43124.68602 kin. ener. [Kcal/mol] : 0.05190 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 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)=-14183.570 E(kin)=1862.828 temperature=126.815 | | Etotal =-16046.398 grad(E)=19.899 E(BOND)=1087.101 E(ANGL)=750.544 | | E(DIHE)=2251.753 E(IMPR)=159.029 E(VDW )=1481.951 E(ELEC)=-21804.612 | | E(HARM)=0.000 E(CDIH)=5.868 E(NCS )=0.000 E(NOE )=21.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 670534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670851 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14655.936 E(kin)=1838.724 temperature=125.174 | | Etotal =-16494.659 grad(E)=18.121 E(BOND)=996.272 E(ANGL)=618.256 | | E(DIHE)=2256.809 E(IMPR)=136.194 E(VDW )=1491.742 E(ELEC)=-22022.405 | | E(HARM)=0.000 E(CDIH)=5.653 E(NCS )=0.000 E(NOE )=22.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14483.527 E(kin)=1892.824 temperature=128.857 | | Etotal =-16376.352 grad(E)=18.357 E(BOND)=1038.645 E(ANGL)=646.025 | | E(DIHE)=2254.968 E(IMPR)=138.089 E(VDW )=1437.294 E(ELEC)=-21923.585 | | E(HARM)=0.000 E(CDIH)=5.822 E(NCS )=0.000 E(NOE )=26.390 | | 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)=142.016 E(kin)=32.202 temperature=2.192 | | Etotal =116.551 grad(E)=0.406 E(BOND)=19.995 E(ANGL)=30.630 | | E(DIHE)=2.270 E(IMPR)=6.753 E(VDW )=25.482 E(ELEC)=72.524 | | E(HARM)=0.000 E(CDIH)=1.199 E(NCS )=0.000 E(NOE )=2.333 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 671227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671423 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14713.483 E(kin)=1824.476 temperature=124.204 | | Etotal =-16537.959 grad(E)=17.877 E(BOND)=1002.481 E(ANGL)=624.060 | | E(DIHE)=2236.594 E(IMPR)=131.973 E(VDW )=1548.550 E(ELEC)=-22120.536 | | E(HARM)=0.000 E(CDIH)=6.359 E(NCS )=0.000 E(NOE )=32.560 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14682.117 E(kin)=1842.657 temperature=125.442 | | Etotal =-16524.774 grad(E)=17.899 E(BOND)=1016.352 E(ANGL)=617.961 | | E(DIHE)=2244.072 E(IMPR)=132.964 E(VDW )=1539.804 E(ELEC)=-22109.353 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=28.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.923 E(kin)=14.889 temperature=1.014 | | Etotal =22.256 grad(E)=0.144 E(BOND)=13.755 E(ANGL)=8.825 | | E(DIHE)=6.873 E(IMPR)=5.263 E(VDW )=12.504 E(ELEC)=26.739 | | E(HARM)=0.000 E(CDIH)=1.071 E(NCS )=0.000 E(NOE )=3.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14582.822 E(kin)=1867.741 temperature=127.150 | | Etotal =-16450.563 grad(E)=18.128 E(BOND)=1027.498 E(ANGL)=631.993 | | E(DIHE)=2249.520 E(IMPR)=135.527 E(VDW )=1488.549 E(ELEC)=-22016.469 | | E(HARM)=0.000 E(CDIH)=5.557 E(NCS )=0.000 E(NOE )=27.262 | | 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 100 steps ----------------------- | E(kin)+E(total)=141.728 E(kin)=35.476 temperature=2.415 | | Etotal =112.013 grad(E)=0.381 E(BOND)=20.463 E(ANGL)=26.551 | | E(DIHE)=7.475 E(IMPR)=6.574 E(VDW )=55.045 E(ELEC)=107.772 | | E(HARM)=0.000 E(CDIH)=1.167 E(NCS )=0.000 E(NOE )=3.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 672084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672747 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14719.139 E(kin)=1843.727 temperature=125.515 | | Etotal =-16562.866 grad(E)=17.847 E(BOND)=1006.358 E(ANGL)=631.468 | | E(DIHE)=2252.109 E(IMPR)=129.364 E(VDW )=1505.212 E(ELEC)=-22120.863 | | E(HARM)=0.000 E(CDIH)=6.689 E(NCS )=0.000 E(NOE )=26.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14721.889 E(kin)=1837.440 temperature=125.087 | | Etotal =-16559.329 grad(E)=17.784 E(BOND)=1008.470 E(ANGL)=619.918 | | E(DIHE)=2247.340 E(IMPR)=135.755 E(VDW )=1498.747 E(ELEC)=-22104.474 | | E(HARM)=0.000 E(CDIH)=6.345 E(NCS )=0.000 E(NOE )=28.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.051 E(kin)=10.453 temperature=0.712 | | Etotal =10.843 grad(E)=0.124 E(BOND)=15.512 E(ANGL)=12.399 | | E(DIHE)=4.789 E(IMPR)=6.077 E(VDW )=14.267 E(ELEC)=23.018 | | E(HARM)=0.000 E(CDIH)=1.014 E(NCS )=0.000 E(NOE )=3.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14629.178 E(kin)=1857.640 temperature=126.462 | | Etotal =-16486.818 grad(E)=18.013 E(BOND)=1021.156 E(ANGL)=627.968 | | E(DIHE)=2248.794 E(IMPR)=135.603 E(VDW )=1491.948 E(ELEC)=-22045.804 | | E(HARM)=0.000 E(CDIH)=5.820 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.046 E(kin)=32.855 temperature=2.237 | | Etotal =105.037 grad(E)=0.358 E(BOND)=20.972 E(ANGL)=23.529 | | E(DIHE)=6.779 E(IMPR)=6.414 E(VDW )=45.945 E(ELEC)=98.188 | | E(HARM)=0.000 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=3.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 673004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673592 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14721.323 E(kin)=1833.323 temperature=124.807 | | Etotal =-16554.646 grad(E)=17.921 E(BOND)=1021.975 E(ANGL)=648.665 | | E(DIHE)=2245.778 E(IMPR)=134.907 E(VDW )=1570.136 E(ELEC)=-22207.585 | | E(HARM)=0.000 E(CDIH)=7.099 E(NCS )=0.000 E(NOE )=24.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14720.531 E(kin)=1836.318 temperature=125.010 | | Etotal =-16556.848 grad(E)=17.789 E(BOND)=1015.117 E(ANGL)=619.994 | | E(DIHE)=2249.527 E(IMPR)=134.836 E(VDW )=1551.159 E(ELEC)=-22159.136 | | E(HARM)=0.000 E(CDIH)=6.128 E(NCS )=0.000 E(NOE )=25.525 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.150 E(kin)=14.604 temperature=0.994 | | Etotal =15.982 grad(E)=0.216 E(BOND)=16.933 E(ANGL)=14.268 | | E(DIHE)=3.603 E(IMPR)=4.836 E(VDW )=25.477 E(ELEC)=40.591 | | E(HARM)=0.000 E(CDIH)=1.135 E(NCS )=0.000 E(NOE )=1.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14652.016 E(kin)=1852.310 temperature=126.099 | | Etotal =-16504.326 grad(E)=17.957 E(BOND)=1019.646 E(ANGL)=625.974 | | E(DIHE)=2248.977 E(IMPR)=135.411 E(VDW )=1506.751 E(ELEC)=-22074.137 | | E(HARM)=0.000 E(CDIH)=5.897 E(NCS )=0.000 E(NOE )=27.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.874 E(kin)=30.792 temperature=2.096 | | Etotal =96.218 grad(E)=0.343 E(BOND)=20.209 E(ANGL)=21.864 | | E(DIHE)=6.149 E(IMPR)=6.067 E(VDW )=49.019 E(ELEC)=100.254 | | E(HARM)=0.000 E(CDIH)=1.175 E(NCS )=0.000 E(NOE )=3.129 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 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 4928 SELRPN: 779 atoms have been selected out of 4928 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 4928 SELRPN: 779 atoms have been selected out of 4928 SELRPN: 779 atoms have been selected out of 4928 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 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 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 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 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 96 atoms have been selected out of 4928 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 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= 14784 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 velocity [A/ps] : -0.00609 -0.01408 -0.00963 ang. mom. [amu A/ps] :-110072.24587-202020.14329 -41372.45358 kin. ener. [Kcal/mol] : 0.09659 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 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)=-15083.743 E(kin)=1449.656 temperature=98.688 | | Etotal =-16533.400 grad(E)=18.024 E(BOND)=1021.975 E(ANGL)=669.912 | | E(DIHE)=2245.778 E(IMPR)=134.907 E(VDW )=1570.136 E(ELEC)=-22207.585 | | E(HARM)=0.000 E(CDIH)=7.099 E(NCS )=0.000 E(NOE )=24.380 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 674073 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15474.866 E(kin)=1467.476 temperature=99.901 | | Etotal =-16942.343 grad(E)=16.246 E(BOND)=955.166 E(ANGL)=553.359 | | E(DIHE)=2258.196 E(IMPR)=116.815 E(VDW )=1553.955 E(ELEC)=-22413.363 | | E(HARM)=0.000 E(CDIH)=6.134 E(NCS )=0.000 E(NOE )=27.395 | | 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)=-15319.039 E(kin)=1516.916 temperature=103.267 | | Etotal =-16835.956 grad(E)=16.554 E(BOND)=955.008 E(ANGL)=568.323 | | E(DIHE)=2252.968 E(IMPR)=128.542 E(VDW )=1536.084 E(ELEC)=-22309.360 | | E(HARM)=0.000 E(CDIH)=6.165 E(NCS )=0.000 E(NOE )=26.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.122 E(kin)=30.858 temperature=2.101 | | Etotal =116.686 grad(E)=0.554 E(BOND)=21.973 E(ANGL)=30.563 | | E(DIHE)=4.467 E(IMPR)=5.426 E(VDW )=20.686 E(ELEC)=71.395 | | E(HARM)=0.000 E(CDIH)=0.991 E(NCS )=0.000 E(NOE )=1.098 | | 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 674497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674830 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15530.362 E(kin)=1464.040 temperature=99.667 | | Etotal =-16994.402 grad(E)=15.908 E(BOND)=914.453 E(ANGL)=545.470 | | E(DIHE)=2240.063 E(IMPR)=124.190 E(VDW )=1646.676 E(ELEC)=-22501.216 | | E(HARM)=0.000 E(CDIH)=7.100 E(NCS )=0.000 E(NOE )=28.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15502.216 E(kin)=1475.155 temperature=100.424 | | Etotal =-16977.371 grad(E)=16.072 E(BOND)=933.576 E(ANGL)=539.942 | | E(DIHE)=2251.958 E(IMPR)=119.965 E(VDW )=1579.500 E(ELEC)=-22433.703 | | E(HARM)=0.000 E(CDIH)=5.552 E(NCS )=0.000 E(NOE )=25.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.412 E(kin)=15.969 temperature=1.087 | | Etotal =23.935 grad(E)=0.315 E(BOND)=16.460 E(ANGL)=15.314 | | E(DIHE)=4.490 E(IMPR)=5.982 E(VDW )=29.307 E(ELEC)=47.410 | | E(HARM)=0.000 E(CDIH)=0.662 E(NCS )=0.000 E(NOE )=2.519 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15410.628 E(kin)=1496.036 temperature=101.845 | | Etotal =-16906.664 grad(E)=16.313 E(BOND)=944.292 E(ANGL)=554.133 | | E(DIHE)=2252.463 E(IMPR)=124.254 E(VDW )=1557.792 E(ELEC)=-22371.532 | | E(HARM)=0.000 E(CDIH)=5.858 E(NCS )=0.000 E(NOE )=26.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=130.407 E(kin)=32.243 temperature=2.195 | | Etotal =109.972 grad(E)=0.511 E(BOND)=22.174 E(ANGL)=28.030 | | E(DIHE)=4.507 E(IMPR)=7.142 E(VDW )=33.386 E(ELEC)=86.820 | | E(HARM)=0.000 E(CDIH)=0.897 E(NCS )=0.000 E(NOE )=1.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 675470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676098 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15524.128 E(kin)=1478.338 temperature=100.640 | | Etotal =-17002.466 grad(E)=15.835 E(BOND)=907.183 E(ANGL)=528.259 | | E(DIHE)=2251.289 E(IMPR)=117.901 E(VDW )=1632.125 E(ELEC)=-22469.903 | | E(HARM)=0.000 E(CDIH)=4.114 E(NCS )=0.000 E(NOE )=26.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15528.954 E(kin)=1468.538 temperature=99.973 | | Etotal =-16997.492 grad(E)=16.024 E(BOND)=936.800 E(ANGL)=545.485 | | E(DIHE)=2245.396 E(IMPR)=117.765 E(VDW )=1656.577 E(ELEC)=-22533.435 | | E(HARM)=0.000 E(CDIH)=5.321 E(NCS )=0.000 E(NOE )=28.600 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.243 E(kin)=10.486 temperature=0.714 | | Etotal =13.574 grad(E)=0.154 E(BOND)=15.653 E(ANGL)=10.334 | | E(DIHE)=3.835 E(IMPR)=3.966 E(VDW )=12.075 E(ELEC)=22.298 | | E(HARM)=0.000 E(CDIH)=0.874 E(NCS )=0.000 E(NOE )=1.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15450.070 E(kin)=1486.870 temperature=101.221 | | Etotal =-16936.940 grad(E)=16.217 E(BOND)=941.794 E(ANGL)=551.250 | | E(DIHE)=2250.107 E(IMPR)=122.091 E(VDW )=1590.720 E(ELEC)=-22425.500 | | E(HARM)=0.000 E(CDIH)=5.679 E(NCS )=0.000 E(NOE )=26.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=120.321 E(kin)=29.963 temperature=2.040 | | Etotal =99.786 grad(E)=0.448 E(BOND)=20.541 E(ANGL)=24.000 | | E(DIHE)=5.436 E(IMPR)=6.972 E(VDW )=54.408 E(ELEC)=104.957 | | E(HARM)=0.000 E(CDIH)=0.925 E(NCS )=0.000 E(NOE )=2.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 676471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676929 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15513.159 E(kin)=1477.910 temperature=100.611 | | Etotal =-16991.069 grad(E)=15.854 E(BOND)=934.419 E(ANGL)=545.707 | | E(DIHE)=2251.897 E(IMPR)=118.007 E(VDW )=1584.978 E(ELEC)=-22456.116 | | E(HARM)=0.000 E(CDIH)=6.613 E(NCS )=0.000 E(NOE )=23.426 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15525.484 E(kin)=1467.469 temperature=99.900 | | Etotal =-16992.953 grad(E)=16.020 E(BOND)=938.265 E(ANGL)=541.137 | | E(DIHE)=2255.829 E(IMPR)=115.838 E(VDW )=1622.927 E(ELEC)=-22498.918 | | E(HARM)=0.000 E(CDIH)=5.871 E(NCS )=0.000 E(NOE )=26.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.566 E(kin)=8.247 temperature=0.561 | | Etotal =11.799 grad(E)=0.129 E(BOND)=14.849 E(ANGL)=9.567 | | E(DIHE)=3.299 E(IMPR)=4.085 E(VDW )=14.220 E(ELEC)=23.496 | | E(HARM)=0.000 E(CDIH)=0.625 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 200 steps ----------------------------- | E(kin)+E(total)=-15468.923 E(kin)=1482.020 temperature=100.891 | | Etotal =-16950.943 grad(E)=16.168 E(BOND)=940.912 E(ANGL)=548.722 | | E(DIHE)=2251.538 E(IMPR)=120.528 E(VDW )=1598.772 E(ELEC)=-22443.854 | | E(HARM)=0.000 E(CDIH)=5.727 E(NCS )=0.000 E(NOE )=26.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=109.263 E(kin)=27.584 temperature=1.878 | | Etotal =89.950 grad(E)=0.402 E(BOND)=19.337 E(ANGL)=21.773 | | E(DIHE)=5.570 E(IMPR)=6.925 E(VDW )=49.651 E(ELEC)=97.008 | | E(HARM)=0.000 E(CDIH)=0.863 E(NCS )=0.000 E(NOE )=2.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 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 4928 SELRPN: 779 atoms have been selected out of 4928 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 4928 SELRPN: 779 atoms have been selected out of 4928 SELRPN: 779 atoms have been selected out of 4928 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 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 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 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 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 96 atoms have been selected out of 4928 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 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= 14784 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 velocity [A/ps] : -0.00094 -0.00926 -0.00654 ang. mom. [amu A/ps] : -21374.16045 21910.24849 -8641.56556 kin. ener. [Kcal/mol] : 0.03810 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 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)=-15910.323 E(kin)=1080.746 temperature=73.574 | | Etotal =-16991.069 grad(E)=15.854 E(BOND)=934.419 E(ANGL)=545.707 | | E(DIHE)=2251.897 E(IMPR)=118.007 E(VDW )=1584.978 E(ELEC)=-22456.116 | | E(HARM)=0.000 E(CDIH)=6.613 E(NCS )=0.000 E(NOE )=23.426 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 677868 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16284.825 E(kin)=1109.927 temperature=75.560 | | Etotal =-17394.752 grad(E)=13.740 E(BOND)=848.221 E(ANGL)=463.161 | | E(DIHE)=2239.466 E(IMPR)=104.255 E(VDW )=1635.071 E(ELEC)=-22712.222 | | E(HARM)=0.000 E(CDIH)=4.912 E(NCS )=0.000 E(NOE )=22.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16149.383 E(kin)=1147.552 temperature=78.122 | | Etotal =-17296.935 grad(E)=14.143 E(BOND)=861.415 E(ANGL)=473.786 | | E(DIHE)=2246.423 E(IMPR)=105.305 E(VDW )=1582.276 E(ELEC)=-22597.596 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=26.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.031 E(kin)=29.810 temperature=2.029 | | Etotal =97.774 grad(E)=0.459 E(BOND)=18.759 E(ANGL)=18.639 | | E(DIHE)=4.792 E(IMPR)=3.344 E(VDW )=18.404 E(ELEC)=72.596 | | E(HARM)=0.000 E(CDIH)=0.944 E(NCS )=0.000 E(NOE )=1.855 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 678427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679020 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16336.004 E(kin)=1105.100 temperature=75.232 | | Etotal =-17441.104 grad(E)=13.331 E(BOND)=846.074 E(ANGL)=443.969 | | E(DIHE)=2241.320 E(IMPR)=106.545 E(VDW )=1713.071 E(ELEC)=-22823.604 | | E(HARM)=0.000 E(CDIH)=3.214 E(NCS )=0.000 E(NOE )=28.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16313.960 E(kin)=1107.452 temperature=75.392 | | Etotal =-17421.411 grad(E)=13.664 E(BOND)=846.917 E(ANGL)=458.712 | | E(DIHE)=2243.601 E(IMPR)=103.787 E(VDW )=1689.031 E(ELEC)=-22794.934 | | E(HARM)=0.000 E(CDIH)=4.663 E(NCS )=0.000 E(NOE )=26.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.417 E(kin)=12.225 temperature=0.832 | | Etotal =17.725 grad(E)=0.260 E(BOND)=10.070 E(ANGL)=9.768 | | E(DIHE)=2.514 E(IMPR)=3.739 E(VDW )=19.148 E(ELEC)=30.275 | | E(HARM)=0.000 E(CDIH)=0.964 E(NCS )=0.000 E(NOE )=1.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16231.671 E(kin)=1127.502 temperature=76.757 | | Etotal =-17359.173 grad(E)=13.903 E(BOND)=854.166 E(ANGL)=466.249 | | E(DIHE)=2245.012 E(IMPR)=104.546 E(VDW )=1635.653 E(ELEC)=-22696.265 | | E(HARM)=0.000 E(CDIH)=5.014 E(NCS )=0.000 E(NOE )=26.451 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=117.647 E(kin)=30.349 temperature=2.066 | | Etotal =93.865 grad(E)=0.443 E(BOND)=16.709 E(ANGL)=16.680 | | E(DIHE)=4.078 E(IMPR)=3.627 E(VDW )=56.585 E(ELEC)=113.265 | | E(HARM)=0.000 E(CDIH)=1.017 E(NCS )=0.000 E(NOE )=1.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 679430 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16339.850 E(kin)=1105.185 temperature=75.237 | | Etotal =-17445.035 grad(E)=13.462 E(BOND)=837.203 E(ANGL)=452.230 | | E(DIHE)=2244.862 E(IMPR)=102.336 E(VDW )=1673.377 E(ELEC)=-22785.055 | | E(HARM)=0.000 E(CDIH)=5.855 E(NCS )=0.000 E(NOE )=24.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16346.693 E(kin)=1102.318 temperature=75.042 | | Etotal =-17449.012 grad(E)=13.573 E(BOND)=841.207 E(ANGL)=449.634 | | E(DIHE)=2240.861 E(IMPR)=101.174 E(VDW )=1686.801 E(ELEC)=-22798.839 | | E(HARM)=0.000 E(CDIH)=5.145 E(NCS )=0.000 E(NOE )=25.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.383 E(kin)=10.860 temperature=0.739 | | Etotal =12.530 grad(E)=0.214 E(BOND)=11.843 E(ANGL)=8.742 | | E(DIHE)=1.682 E(IMPR)=3.566 E(VDW )=13.253 E(ELEC)=14.900 | | E(HARM)=0.000 E(CDIH)=1.139 E(NCS )=0.000 E(NOE )=1.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16270.012 E(kin)=1119.107 temperature=76.185 | | Etotal =-17389.119 grad(E)=13.793 E(BOND)=849.846 E(ANGL)=460.711 | | E(DIHE)=2243.628 E(IMPR)=103.422 E(VDW )=1652.703 E(ELEC)=-22730.456 | | E(HARM)=0.000 E(CDIH)=5.058 E(NCS )=0.000 E(NOE )=25.969 | | E(COUP)=0.000 E(CARB)=0.000 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)=110.388 E(kin)=28.183 temperature=1.919 | | Etotal =87.861 grad(E)=0.413 E(BOND)=16.438 E(ANGL)=16.501 | | E(DIHE)=3.983 E(IMPR)=3.942 E(VDW )=52.673 E(ELEC)=104.713 | | E(HARM)=0.000 E(CDIH)=1.061 E(NCS )=0.000 E(NOE )=1.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 680206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680731 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16304.002 E(kin)=1102.990 temperature=75.088 | | Etotal =-17406.993 grad(E)=13.759 E(BOND)=836.492 E(ANGL)=461.259 | | E(DIHE)=2245.755 E(IMPR)=100.927 E(VDW )=1650.948 E(ELEC)=-22733.644 | | E(HARM)=0.000 E(CDIH)=4.766 E(NCS )=0.000 E(NOE )=26.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16325.642 E(kin)=1097.523 temperature=74.716 | | Etotal =-17423.165 grad(E)=13.639 E(BOND)=841.952 E(ANGL)=452.077 | | E(DIHE)=2244.600 E(IMPR)=101.634 E(VDW )=1660.151 E(ELEC)=-22754.532 | | E(HARM)=0.000 E(CDIH)=5.608 E(NCS )=0.000 E(NOE )=25.344 | | 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)=8.729 E(kin)=9.473 temperature=0.645 | | Etotal =13.435 grad(E)=0.135 E(BOND)=9.931 E(ANGL)=7.978 | | E(DIHE)=1.962 E(IMPR)=2.788 E(VDW )=5.740 E(ELEC)=13.838 | | E(HARM)=0.000 E(CDIH)=1.021 E(NCS )=0.000 E(NOE )=2.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16283.919 E(kin)=1113.711 temperature=75.818 | | Etotal =-17397.631 grad(E)=13.754 E(BOND)=847.873 E(ANGL)=458.552 | | E(DIHE)=2243.871 E(IMPR)=102.975 E(VDW )=1654.565 E(ELEC)=-22736.475 | | E(HARM)=0.000 E(CDIH)=5.195 E(NCS )=0.000 E(NOE )=25.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=98.683 E(kin)=26.561 temperature=1.808 | | Etotal =77.796 grad(E)=0.370 E(BOND)=15.460 E(ANGL)=15.301 | | E(DIHE)=3.610 E(IMPR)=3.768 E(VDW )=45.820 E(ELEC)=91.543 | | E(HARM)=0.000 E(CDIH)=1.078 E(NCS )=0.000 E(NOE )=2.186 | | E(COUP)=0.000 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] : -1.99779 7.76048 17.00764 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 4928 SELRPN: 779 atoms have been selected out of 4928 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 4928 SELRPN: 779 atoms have been selected out of 4928 SELRPN: 779 atoms have been selected out of 4928 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 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 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 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 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 96 atoms have been selected out of 4928 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 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= 14784 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 velocity [A/ps] : 0.01375 -0.00797 0.00653 ang. mom. [amu A/ps] : 21821.65288 -21785.32632 -16136.07887 kin. ener. [Kcal/mol] : 0.08696 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 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)=-16657.895 E(kin)=749.097 temperature=50.996 | | Etotal =-17406.993 grad(E)=13.759 E(BOND)=836.492 E(ANGL)=461.259 | | E(DIHE)=2245.755 E(IMPR)=100.927 E(VDW )=1650.948 E(ELEC)=-22733.644 | | E(HARM)=0.000 E(CDIH)=4.766 E(NCS )=0.000 E(NOE )=26.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 681033 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17069.481 E(kin)=749.881 temperature=51.049 | | Etotal =-17819.362 grad(E)=11.286 E(BOND)=758.210 E(ANGL)=371.991 | | E(DIHE)=2243.174 E(IMPR)=85.262 E(VDW )=1657.397 E(ELEC)=-22964.638 | | E(HARM)=0.000 E(CDIH)=5.897 E(NCS )=0.000 E(NOE )=23.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16917.473 E(kin)=784.467 temperature=53.404 | | Etotal =-17701.940 grad(E)=11.826 E(BOND)=774.438 E(ANGL)=389.959 | | E(DIHE)=2243.746 E(IMPR)=87.528 E(VDW )=1630.496 E(ELEC)=-22855.472 | | E(HARM)=0.000 E(CDIH)=5.005 E(NCS )=0.000 E(NOE )=22.361 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.192 E(kin)=27.193 temperature=1.851 | | Etotal =103.873 grad(E)=0.566 E(BOND)=14.353 E(ANGL)=22.151 | | E(DIHE)=2.678 E(IMPR)=4.939 E(VDW )=10.581 E(ELEC)=69.108 | | E(HARM)=0.000 E(CDIH)=0.807 E(NCS )=0.000 E(NOE )=2.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 680857 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17132.712 E(kin)=739.046 temperature=50.312 | | Etotal =-17871.758 grad(E)=10.858 E(BOND)=767.994 E(ANGL)=359.372 | | E(DIHE)=2238.711 E(IMPR)=84.536 E(VDW )=1749.985 E(ELEC)=-23103.261 | | E(HARM)=0.000 E(CDIH)=4.436 E(NCS )=0.000 E(NOE )=26.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17108.339 E(kin)=741.638 temperature=50.488 | | Etotal =-17849.977 grad(E)=11.140 E(BOND)=758.493 E(ANGL)=368.107 | | E(DIHE)=2236.878 E(IMPR)=83.285 E(VDW )=1716.788 E(ELEC)=-23044.076 | | E(HARM)=0.000 E(CDIH)=4.954 E(NCS )=0.000 E(NOE )=25.594 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.202 E(kin)=10.467 temperature=0.713 | | Etotal =20.641 grad(E)=0.276 E(BOND)=9.660 E(ANGL)=9.329 | | E(DIHE)=1.945 E(IMPR)=2.200 E(VDW )=25.910 E(ELEC)=42.144 | | E(HARM)=0.000 E(CDIH)=0.625 E(NCS )=0.000 E(NOE )=0.912 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-17012.906 E(kin)=763.053 temperature=51.946 | | Etotal =-17775.958 grad(E)=11.483 E(BOND)=766.465 E(ANGL)=379.033 | | E(DIHE)=2240.312 E(IMPR)=85.406 E(VDW )=1673.642 E(ELEC)=-22949.774 | | E(HARM)=0.000 E(CDIH)=4.979 E(NCS )=0.000 E(NOE )=23.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=130.950 E(kin)=29.717 temperature=2.023 | | Etotal =105.293 grad(E)=0.562 E(BOND)=14.602 E(ANGL)=20.205 | | E(DIHE)=4.155 E(IMPR)=4.372 E(VDW )=47.468 E(ELEC)=110.313 | | E(HARM)=0.000 E(CDIH)=0.722 E(NCS )=0.000 E(NOE )=2.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 681179 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17128.956 E(kin)=744.130 temperature=50.658 | | Etotal =-17873.086 grad(E)=10.898 E(BOND)=743.398 E(ANGL)=356.850 | | E(DIHE)=2240.414 E(IMPR)=85.821 E(VDW )=1695.925 E(ELEC)=-23022.423 | | E(HARM)=0.000 E(CDIH)=4.265 E(NCS )=0.000 E(NOE )=22.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17133.874 E(kin)=734.163 temperature=49.979 | | Etotal =-17868.037 grad(E)=11.047 E(BOND)=756.617 E(ANGL)=362.992 | | E(DIHE)=2239.055 E(IMPR)=82.688 E(VDW )=1717.646 E(ELEC)=-23057.257 | | E(HARM)=0.000 E(CDIH)=3.708 E(NCS )=0.000 E(NOE )=26.513 | | 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 50 steps ----------------------- | E(kin)+E(total)=2.299 E(kin)=7.035 temperature=0.479 | | Etotal =7.496 grad(E)=0.173 E(BOND)=7.217 E(ANGL)=6.583 | | E(DIHE)=1.833 E(IMPR)=2.033 E(VDW )=19.452 E(ELEC)=23.488 | | E(HARM)=0.000 E(CDIH)=0.738 E(NCS )=0.000 E(NOE )=1.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17053.228 E(kin)=753.423 temperature=51.291 | | Etotal =-17806.651 grad(E)=11.338 E(BOND)=763.182 E(ANGL)=373.686 | | E(DIHE)=2239.893 E(IMPR)=84.500 E(VDW )=1688.310 E(ELEC)=-22985.601 | | E(HARM)=0.000 E(CDIH)=4.556 E(NCS )=0.000 E(NOE )=24.823 | | 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 150 steps ----------------------- | E(kin)+E(total)=121.184 E(kin)=28.119 temperature=1.914 | | Etotal =96.405 grad(E)=0.513 E(BOND)=13.456 E(ANGL)=18.541 | | E(DIHE)=3.603 E(IMPR)=3.970 E(VDW )=45.372 E(ELEC)=104.229 | | E(HARM)=0.000 E(CDIH)=0.943 E(NCS )=0.000 E(NOE )=2.722 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 681892 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17110.516 E(kin)=725.626 temperature=49.398 | | Etotal =-17836.142 grad(E)=11.286 E(BOND)=753.545 E(ANGL)=377.478 | | E(DIHE)=2239.269 E(IMPR)=87.169 E(VDW )=1670.080 E(ELEC)=-22990.423 | | E(HARM)=0.000 E(CDIH)=3.951 E(NCS )=0.000 E(NOE )=22.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17120.828 E(kin)=732.160 temperature=49.843 | | Etotal =-17852.988 grad(E)=11.093 E(BOND)=754.688 E(ANGL)=369.030 | | E(DIHE)=2240.046 E(IMPR)=83.333 E(VDW )=1662.024 E(ELEC)=-22989.436 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=23.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.854 E(kin)=6.062 temperature=0.413 | | Etotal =7.807 grad(E)=0.123 E(BOND)=8.113 E(ANGL)=5.636 | | E(DIHE)=1.898 E(IMPR)=3.155 E(VDW )=13.168 E(ELEC)=14.275 | | E(HARM)=0.000 E(CDIH)=0.713 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17070.128 E(kin)=748.107 temperature=50.929 | | Etotal =-17818.235 grad(E)=11.276 E(BOND)=761.059 E(ANGL)=372.522 | | E(DIHE)=2239.931 E(IMPR)=84.208 E(VDW )=1681.739 E(ELEC)=-22986.560 | | E(HARM)=0.000 E(CDIH)=4.442 E(NCS )=0.000 E(NOE )=24.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=108.981 E(kin)=26.210 temperature=1.784 | | Etotal =85.955 grad(E)=0.461 E(BOND)=12.875 E(ANGL)=16.427 | | E(DIHE)=3.262 E(IMPR)=3.817 E(VDW )=41.435 E(ELEC)=90.562 | | E(HARM)=0.000 E(CDIH)=0.912 E(NCS )=0.000 E(NOE )=2.506 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 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 4928 SELRPN: 779 atoms have been selected out of 4928 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 4928 SELRPN: 779 atoms have been selected out of 4928 SELRPN: 779 atoms have been selected out of 4928 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 SELRPN: 4928 atoms have been selected out of 4928 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 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 SELRPN: 11 atoms have been selected out of 4928 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 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 SELRPN: 9 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 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 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 SELRPN: 6 atoms have been selected out of 4928 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 96 atoms have been selected out of 4928 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 SELRPN: 101 atoms have been selected out of 4928 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4928 atoms have been selected out of 4928 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= 14784 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 velocity [A/ps] : -0.01393 -0.00001 0.00023 ang. mom. [amu A/ps] : -13288.12800 -17202.20842 73297.00274 kin. ener. [Kcal/mol] : 0.05712 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 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)=-17466.530 E(kin)=369.613 temperature=25.162 | | Etotal =-17836.142 grad(E)=11.286 E(BOND)=753.545 E(ANGL)=377.478 | | E(DIHE)=2239.269 E(IMPR)=87.169 E(VDW )=1670.080 E(ELEC)=-22990.423 | | E(HARM)=0.000 E(CDIH)=3.951 E(NCS )=0.000 E(NOE )=22.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17863.060 E(kin)=383.815 temperature=26.129 | | Etotal =-18246.874 grad(E)=7.803 E(BOND)=661.360 E(ANGL)=286.986 | | E(DIHE)=2236.052 E(IMPR)=66.683 E(VDW )=1723.372 E(ELEC)=-23247.914 | | E(HARM)=0.000 E(CDIH)=4.468 E(NCS )=0.000 E(NOE )=22.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17719.476 E(kin)=415.592 temperature=28.292 | | Etotal =-18135.067 grad(E)=8.564 E(BOND)=683.663 E(ANGL)=306.603 | | E(DIHE)=2238.276 E(IMPR)=71.648 E(VDW )=1667.610 E(ELEC)=-23130.420 | | E(HARM)=0.000 E(CDIH)=3.912 E(NCS )=0.000 E(NOE )=23.641 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.627 E(kin)=27.327 temperature=1.860 | | Etotal =98.779 grad(E)=0.724 E(BOND)=15.635 E(ANGL)=18.451 | | E(DIHE)=2.699 E(IMPR)=3.477 E(VDW )=26.560 E(ELEC)=86.553 | | E(HARM)=0.000 E(CDIH)=0.426 E(NCS )=0.000 E(NOE )=1.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 683329 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17916.688 E(kin)=369.400 temperature=25.148 | | Etotal =-18286.087 grad(E)=7.339 E(BOND)=671.000 E(ANGL)=276.200 | | E(DIHE)=2233.560 E(IMPR)=64.965 E(VDW )=1819.090 E(ELEC)=-23379.668 | | E(HARM)=0.000 E(CDIH)=3.378 E(NCS )=0.000 E(NOE )=25.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17895.251 E(kin)=373.259 temperature=25.410 | | Etotal =-18268.510 grad(E)=7.708 E(BOND)=671.418 E(ANGL)=286.704 | | E(DIHE)=2235.838 E(IMPR)=66.635 E(VDW )=1782.911 E(ELEC)=-23339.572 | | E(HARM)=0.000 E(CDIH)=3.392 E(NCS )=0.000 E(NOE )=24.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.109 E(kin)=7.731 temperature=0.526 | | Etotal =16.146 grad(E)=0.275 E(BOND)=7.877 E(ANGL)=6.004 | | E(DIHE)=1.732 E(IMPR)=1.141 E(VDW )=27.862 E(ELEC)=40.832 | | E(HARM)=0.000 E(CDIH)=0.567 E(NCS )=0.000 E(NOE )=1.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17807.363 E(kin)=394.425 temperature=26.851 | | Etotal =-18201.788 grad(E)=8.136 E(BOND)=677.541 E(ANGL)=296.654 | | E(DIHE)=2237.057 E(IMPR)=69.141 E(VDW )=1725.260 E(ELEC)=-23234.996 | | E(HARM)=0.000 E(CDIH)=3.652 E(NCS )=0.000 E(NOE )=23.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=123.002 E(kin)=29.177 temperature=1.986 | | Etotal =97.266 grad(E)=0.695 E(BOND)=13.810 E(ANGL)=16.948 | | E(DIHE)=2.574 E(IMPR)=3.603 E(VDW )=63.753 E(ELEC)=124.561 | | E(HARM)=0.000 E(CDIH)=0.565 E(NCS )=0.000 E(NOE )=1.329 | | 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 684148 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17912.907 E(kin)=372.531 temperature=25.361 | | Etotal =-18285.437 grad(E)=7.516 E(BOND)=664.988 E(ANGL)=289.033 | | E(DIHE)=2236.665 E(IMPR)=65.177 E(VDW )=1767.148 E(ELEC)=-23333.365 | | E(HARM)=0.000 E(CDIH)=3.589 E(NCS )=0.000 E(NOE )=21.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17914.650 E(kin)=366.990 temperature=24.983 | | Etotal =-18281.640 grad(E)=7.617 E(BOND)=671.070 E(ANGL)=283.940 | | E(DIHE)=2233.881 E(IMPR)=65.879 E(VDW )=1791.285 E(ELEC)=-23354.677 | | E(HARM)=0.000 E(CDIH)=4.018 E(NCS )=0.000 E(NOE )=22.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.500 E(kin)=5.113 temperature=0.348 | | Etotal =5.529 grad(E)=0.211 E(BOND)=6.720 E(ANGL)=5.215 | | E(DIHE)=1.994 E(IMPR)=1.952 E(VDW )=13.787 E(ELEC)=15.208 | | E(HARM)=0.000 E(CDIH)=0.354 E(NCS )=0.000 E(NOE )=1.029 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17843.125 E(kin)=385.280 temperature=26.229 | | Etotal =-18228.406 grad(E)=7.963 E(BOND)=675.384 E(ANGL)=292.416 | | E(DIHE)=2235.999 E(IMPR)=68.054 E(VDW )=1747.269 E(ELEC)=-23274.890 | | E(HARM)=0.000 E(CDIH)=3.774 E(NCS )=0.000 E(NOE )=23.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.450 E(kin)=27.267 temperature=1.856 | | Etotal =87.945 grad(E)=0.630 E(BOND)=12.309 E(ANGL)=15.378 | | E(DIHE)=2.826 E(IMPR)=3.505 E(VDW )=61.170 E(ELEC)=116.635 | | E(HARM)=0.000 E(CDIH)=0.533 E(NCS )=0.000 E(NOE )=1.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 685445 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17881.945 E(kin)=359.427 temperature=24.469 | | Etotal =-18241.371 grad(E)=8.049 E(BOND)=673.433 E(ANGL)=300.032 | | E(DIHE)=2235.251 E(IMPR)=67.684 E(VDW )=1767.047 E(ELEC)=-23311.775 | | E(HARM)=0.000 E(CDIH)=3.582 E(NCS )=0.000 E(NOE )=23.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17901.690 E(kin)=363.378 temperature=24.738 | | Etotal =-18265.068 grad(E)=7.687 E(BOND)=668.128 E(ANGL)=287.354 | | E(DIHE)=2235.337 E(IMPR)=66.632 E(VDW )=1762.194 E(ELEC)=-23310.726 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=21.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.691 E(kin)=4.406 temperature=0.300 | | Etotal =12.710 grad(E)=0.160 E(BOND)=9.325 E(ANGL)=4.768 | | E(DIHE)=1.474 E(IMPR)=2.018 E(VDW )=2.981 E(ELEC)=10.993 | | E(HARM)=0.000 E(CDIH)=0.324 E(NCS )=0.000 E(NOE )=0.945 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17857.767 E(kin)=379.805 temperature=25.856 | | Etotal =-18237.571 grad(E)=7.894 E(BOND)=673.570 E(ANGL)=291.150 | | E(DIHE)=2235.833 E(IMPR)=67.698 E(VDW )=1751.000 E(ELEC)=-23283.849 | | E(HARM)=0.000 E(CDIH)=3.869 E(NCS )=0.000 E(NOE )=23.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=100.774 E(kin)=25.543 temperature=1.739 | | Etotal =78.059 grad(E)=0.564 E(BOND)=12.051 E(ANGL)=13.706 | | E(DIHE)=2.572 E(IMPR)=3.258 E(VDW )=53.388 E(ELEC)=102.342 | | E(HARM)=0.000 E(CDIH)=0.516 E(NCS )=0.000 E(NOE )=1.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -1.99779 7.76048 17.00764 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= 14784 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-18241.371 grad(E)=8.049 E(BOND)=673.433 E(ANGL)=300.032 | | E(DIHE)=2235.251 E(IMPR)=67.684 E(VDW )=1767.047 E(ELEC)=-23311.775 | | E(HARM)=0.000 E(CDIH)=3.582 E(NCS )=0.000 E(NOE )=23.375 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-18249.275 grad(E)=7.760 E(BOND)=669.602 E(ANGL)=296.422 | | E(DIHE)=2235.170 E(IMPR)=67.153 E(VDW )=1766.967 E(ELEC)=-23311.533 | | E(HARM)=0.000 E(CDIH)=3.577 E(NCS )=0.000 E(NOE )=23.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-18307.337 grad(E)=5.397 E(BOND)=640.080 E(ANGL)=270.213 | | E(DIHE)=2234.492 E(IMPR)=63.990 E(VDW )=1766.348 E(ELEC)=-23309.351 | | E(HARM)=0.000 E(CDIH)=3.589 E(NCS )=0.000 E(NOE )=23.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-18352.887 grad(E)=4.523 E(BOND)=608.063 E(ANGL)=251.629 | | E(DIHE)=2233.426 E(IMPR)=66.296 E(VDW )=1765.659 E(ELEC)=-23305.057 | | E(HARM)=0.000 E(CDIH)=3.909 E(NCS )=0.000 E(NOE )=23.189 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-18367.179 grad(E)=7.053 E(BOND)=590.660 E(ANGL)=244.547 | | E(DIHE)=2233.616 E(IMPR)=79.587 E(VDW )=1764.292 E(ELEC)=-23306.575 | | E(HARM)=0.000 E(CDIH)=3.710 E(NCS )=0.000 E(NOE )=22.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-18374.979 grad(E)=4.092 E(BOND)=595.136 E(ANGL)=246.576 | | E(DIHE)=2233.515 E(IMPR)=64.221 E(VDW )=1764.756 E(ELEC)=-23306.010 | | E(HARM)=0.000 E(CDIH)=3.769 E(NCS )=0.000 E(NOE )=23.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-18400.806 grad(E)=2.359 E(BOND)=586.469 E(ANGL)=238.851 | | E(DIHE)=2233.727 E(IMPR)=59.665 E(VDW )=1763.633 E(ELEC)=-23309.632 | | E(HARM)=0.000 E(CDIH)=3.609 E(NCS )=0.000 E(NOE )=22.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-18406.611 grad(E)=2.763 E(BOND)=586.420 E(ANGL)=235.917 | | E(DIHE)=2233.953 E(IMPR)=60.210 E(VDW )=1762.936 E(ELEC)=-23312.350 | | E(HARM)=0.000 E(CDIH)=3.562 E(NCS )=0.000 E(NOE )=22.742 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-18413.446 grad(E)=4.308 E(BOND)=587.243 E(ANGL)=232.207 | | E(DIHE)=2234.031 E(IMPR)=64.199 E(VDW )=1761.330 E(ELEC)=-23318.701 | | E(HARM)=0.000 E(CDIH)=3.720 E(NCS )=0.000 E(NOE )=22.525 | | 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= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-18416.060 grad(E)=2.658 E(BOND)=586.335 E(ANGL)=233.068 | | E(DIHE)=2233.967 E(IMPR)=58.988 E(VDW )=1761.858 E(ELEC)=-23316.511 | | E(HARM)=0.000 E(CDIH)=3.639 E(NCS )=0.000 E(NOE )=22.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-18427.987 grad(E)=2.046 E(BOND)=585.721 E(ANGL)=230.086 | | E(DIHE)=2234.174 E(IMPR)=57.522 E(VDW )=1760.294 E(ELEC)=-23322.051 | | E(HARM)=0.000 E(CDIH)=3.836 E(NCS )=0.000 E(NOE )=22.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-18429.800 grad(E)=2.833 E(BOND)=586.762 E(ANGL)=229.241 | | E(DIHE)=2234.334 E(IMPR)=59.257 E(VDW )=1759.465 E(ELEC)=-23325.211 | | E(HARM)=0.000 E(CDIH)=4.011 E(NCS )=0.000 E(NOE )=22.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-18443.222 grad(E)=2.724 E(BOND)=588.141 E(ANGL)=226.394 | | E(DIHE)=2234.893 E(IMPR)=58.155 E(VDW )=1756.953 E(ELEC)=-23333.610 | | E(HARM)=0.000 E(CDIH)=3.741 E(NCS )=0.000 E(NOE )=22.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-18443.229 grad(E)=2.662 E(BOND)=588.037 E(ANGL)=226.413 | | E(DIHE)=2234.877 E(IMPR)=57.998 E(VDW )=1757.004 E(ELEC)=-23333.421 | | E(HARM)=0.000 E(CDIH)=3.746 E(NCS )=0.000 E(NOE )=22.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-18453.210 grad(E)=2.845 E(BOND)=588.348 E(ANGL)=223.890 | | E(DIHE)=2235.306 E(IMPR)=58.264 E(VDW )=1755.038 E(ELEC)=-23339.598 | | E(HARM)=0.000 E(CDIH)=3.565 E(NCS )=0.000 E(NOE )=21.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-18453.466 grad(E)=2.429 E(BOND)=587.965 E(ANGL)=224.035 | | E(DIHE)=2235.237 E(IMPR)=57.216 E(VDW )=1755.279 E(ELEC)=-23338.758 | | E(HARM)=0.000 E(CDIH)=3.565 E(NCS )=0.000 E(NOE )=21.994 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-18465.513 grad(E)=1.790 E(BOND)=587.002 E(ANGL)=221.429 | | E(DIHE)=2234.897 E(IMPR)=55.861 E(VDW )=1753.804 E(ELEC)=-23344.078 | | E(HARM)=0.000 E(CDIH)=3.636 E(NCS )=0.000 E(NOE )=21.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-18467.997 grad(E)=2.525 E(BOND)=588.239 E(ANGL)=220.685 | | E(DIHE)=2234.775 E(IMPR)=57.542 E(VDW )=1752.945 E(ELEC)=-23347.798 | | E(HARM)=0.000 E(CDIH)=3.708 E(NCS )=0.000 E(NOE )=21.910 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-18482.205 grad(E)=2.841 E(BOND)=587.768 E(ANGL)=219.732 | | E(DIHE)=2234.575 E(IMPR)=59.111 E(VDW )=1750.674 E(ELEC)=-23359.960 | | E(HARM)=0.000 E(CDIH)=4.019 E(NCS )=0.000 E(NOE )=21.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-18482.212 grad(E)=2.780 E(BOND)=587.701 E(ANGL)=219.693 | | E(DIHE)=2234.577 E(IMPR)=58.923 E(VDW )=1750.712 E(ELEC)=-23359.702 | | E(HARM)=0.000 E(CDIH)=4.008 E(NCS )=0.000 E(NOE )=21.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-18492.473 grad(E)=3.127 E(BOND)=588.920 E(ANGL)=221.298 | | E(DIHE)=2234.491 E(IMPR)=59.768 E(VDW )=1748.868 E(ELEC)=-23371.490 | | E(HARM)=0.000 E(CDIH)=3.814 E(NCS )=0.000 E(NOE )=21.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-18493.335 grad(E)=2.371 E(BOND)=587.924 E(ANGL)=220.577 | | E(DIHE)=2234.489 E(IMPR)=57.731 E(VDW )=1749.175 E(ELEC)=-23368.939 | | E(HARM)=0.000 E(CDIH)=3.850 E(NCS )=0.000 E(NOE )=21.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-18503.129 grad(E)=1.617 E(BOND)=587.232 E(ANGL)=220.052 | | E(DIHE)=2234.481 E(IMPR)=55.772 E(VDW )=1748.132 E(ELEC)=-23374.127 | | E(HARM)=0.000 E(CDIH)=3.497 E(NCS )=0.000 E(NOE )=21.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-18503.587 grad(E)=1.949 E(BOND)=587.753 E(ANGL)=220.269 | | E(DIHE)=2234.500 E(IMPR)=56.197 E(VDW )=1747.922 E(ELEC)=-23375.507 | | E(HARM)=0.000 E(CDIH)=3.452 E(NCS )=0.000 E(NOE )=21.828 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-18507.270 grad(E)=2.880 E(BOND)=586.935 E(ANGL)=219.027 | | E(DIHE)=2234.636 E(IMPR)=57.382 E(VDW )=1747.416 E(ELEC)=-23378.004 | | E(HARM)=0.000 E(CDIH)=3.559 E(NCS )=0.000 E(NOE )=21.779 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-18508.306 grad(E)=1.860 E(BOND)=586.847 E(ANGL)=219.189 | | E(DIHE)=2234.584 E(IMPR)=55.435 E(VDW )=1747.541 E(ELEC)=-23377.212 | | E(HARM)=0.000 E(CDIH)=3.517 E(NCS )=0.000 E(NOE )=21.794 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-18514.204 grad(E)=1.374 E(BOND)=585.303 E(ANGL)=217.959 | | E(DIHE)=2234.442 E(IMPR)=54.079 E(VDW )=1747.239 E(ELEC)=-23378.733 | | E(HARM)=0.000 E(CDIH)=3.765 E(NCS )=0.000 E(NOE )=21.742 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-18515.155 grad(E)=1.892 E(BOND)=585.040 E(ANGL)=217.681 | | E(DIHE)=2234.377 E(IMPR)=54.557 E(VDW )=1747.125 E(ELEC)=-23379.629 | | E(HARM)=0.000 E(CDIH)=3.979 E(NCS )=0.000 E(NOE )=21.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-18522.435 grad(E)=2.133 E(BOND)=583.628 E(ANGL)=217.500 | | E(DIHE)=2234.019 E(IMPR)=54.521 E(VDW )=1746.589 E(ELEC)=-23384.287 | | E(HARM)=0.000 E(CDIH)=3.985 E(NCS )=0.000 E(NOE )=21.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-18522.464 grad(E)=2.273 E(BOND)=583.633 E(ANGL)=217.560 | | E(DIHE)=2233.997 E(IMPR)=54.787 E(VDW )=1746.566 E(ELEC)=-23384.599 | | E(HARM)=0.000 E(CDIH)=3.988 E(NCS )=0.000 E(NOE )=21.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-18528.604 grad(E)=2.005 E(BOND)=584.222 E(ANGL)=218.853 | | E(DIHE)=2233.900 E(IMPR)=53.997 E(VDW )=1746.103 E(ELEC)=-23391.005 | | E(HARM)=0.000 E(CDIH)=3.828 E(NCS )=0.000 E(NOE )=21.498 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-18528.765 grad(E)=1.700 E(BOND)=583.928 E(ANGL)=218.540 | | E(DIHE)=2233.909 E(IMPR)=53.495 E(VDW )=1746.140 E(ELEC)=-23390.124 | | E(HARM)=0.000 E(CDIH)=3.836 E(NCS )=0.000 E(NOE )=21.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-18533.648 grad(E)=1.117 E(BOND)=583.716 E(ANGL)=218.223 | | E(DIHE)=2233.713 E(IMPR)=52.724 E(VDW )=1745.879 E(ELEC)=-23393.175 | | E(HARM)=0.000 E(CDIH)=3.804 E(NCS )=0.000 E(NOE )=21.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-18534.498 grad(E)=1.472 E(BOND)=584.293 E(ANGL)=218.400 | | E(DIHE)=2233.607 E(IMPR)=53.262 E(VDW )=1745.773 E(ELEC)=-23395.080 | | E(HARM)=0.000 E(CDIH)=3.803 E(NCS )=0.000 E(NOE )=21.445 | | 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= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-18537.945 grad(E)=1.801 E(BOND)=584.446 E(ANGL)=217.485 | | E(DIHE)=2233.297 E(IMPR)=53.697 E(VDW )=1745.738 E(ELEC)=-23398.011 | | E(HARM)=0.000 E(CDIH)=3.957 E(NCS )=0.000 E(NOE )=21.446 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-18538.085 grad(E)=1.484 E(BOND)=584.280 E(ANGL)=217.547 | | E(DIHE)=2233.343 E(IMPR)=53.174 E(VDW )=1745.732 E(ELEC)=-23397.529 | | E(HARM)=0.000 E(CDIH)=3.922 E(NCS )=0.000 E(NOE )=21.445 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-18542.815 grad(E)=1.174 E(BOND)=584.073 E(ANGL)=216.520 | | E(DIHE)=2233.388 E(IMPR)=52.270 E(VDW )=1745.807 E(ELEC)=-23400.293 | | E(HARM)=0.000 E(CDIH)=3.935 E(NCS )=0.000 E(NOE )=21.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-18543.349 grad(E)=1.576 E(BOND)=584.407 E(ANGL)=216.334 | | E(DIHE)=2233.425 E(IMPR)=52.715 E(VDW )=1745.889 E(ELEC)=-23401.575 | | E(HARM)=0.000 E(CDIH)=3.948 E(NCS )=0.000 E(NOE )=21.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-18549.602 grad(E)=1.317 E(BOND)=585.718 E(ANGL)=216.575 | | E(DIHE)=2233.290 E(IMPR)=52.162 E(VDW )=1746.019 E(ELEC)=-23408.777 | | E(HARM)=0.000 E(CDIH)=3.813 E(NCS )=0.000 E(NOE )=21.598 | | 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= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-18549.831 grad(E)=1.580 E(BOND)=586.386 E(ANGL)=216.883 | | E(DIHE)=2233.276 E(IMPR)=52.535 E(VDW )=1746.096 E(ELEC)=-23410.435 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=21.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0004 ----------------------- | Etotal =-18551.299 grad(E)=3.337 E(BOND)=588.367 E(ANGL)=217.774 | | E(DIHE)=2232.865 E(IMPR)=56.792 E(VDW )=1747.309 E(ELEC)=-23420.206 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=21.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0002 ----------------------- | Etotal =-18553.486 grad(E)=1.751 E(BOND)=587.028 E(ANGL)=217.089 | | E(DIHE)=2233.029 E(IMPR)=52.998 E(VDW )=1746.715 E(ELEC)=-23415.958 | | E(HARM)=0.000 E(CDIH)=3.921 E(NCS )=0.000 E(NOE )=21.692 | | 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-18557.997 grad(E)=1.120 E(BOND)=587.295 E(ANGL)=216.917 | | E(DIHE)=2232.971 E(IMPR)=52.233 E(VDW )=1747.563 E(ELEC)=-23420.920 | | E(HARM)=0.000 E(CDIH)=4.166 E(NCS )=0.000 E(NOE )=21.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-18558.260 grad(E)=1.361 E(BOND)=587.699 E(ANGL)=217.066 | | E(DIHE)=2232.964 E(IMPR)=52.513 E(VDW )=1747.858 E(ELEC)=-23422.431 | | E(HARM)=0.000 E(CDIH)=4.265 E(NCS )=0.000 E(NOE )=21.806 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-18561.943 grad(E)=1.215 E(BOND)=586.464 E(ANGL)=215.783 | | E(DIHE)=2233.093 E(IMPR)=52.558 E(VDW )=1748.468 E(ELEC)=-23424.328 | | E(HARM)=0.000 E(CDIH)=4.118 E(NCS )=0.000 E(NOE )=21.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-18562.247 grad(E)=1.596 E(BOND)=586.279 E(ANGL)=215.480 | | E(DIHE)=2233.158 E(IMPR)=53.129 E(VDW )=1748.732 E(ELEC)=-23425.045 | | E(HARM)=0.000 E(CDIH)=4.079 E(NCS )=0.000 E(NOE )=21.941 | | 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 =-18564.947 grad(E)=1.783 E(BOND)=586.052 E(ANGL)=214.440 | | E(DIHE)=2233.281 E(IMPR)=53.181 E(VDW )=1749.728 E(ELEC)=-23427.669 | | E(HARM)=0.000 E(CDIH)=3.951 E(NCS )=0.000 E(NOE )=22.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-18565.260 grad(E)=1.292 E(BOND)=585.907 E(ANGL)=214.577 | | E(DIHE)=2233.247 E(IMPR)=52.556 E(VDW )=1749.463 E(ELEC)=-23427.035 | | E(HARM)=0.000 E(CDIH)=3.973 E(NCS )=0.000 E(NOE )=22.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-18568.102 grad(E)=0.903 E(BOND)=585.831 E(ANGL)=213.930 | | E(DIHE)=2233.118 E(IMPR)=52.173 E(VDW )=1749.963 E(ELEC)=-23429.191 | | E(HARM)=0.000 E(CDIH)=3.966 E(NCS )=0.000 E(NOE )=22.108 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-18568.771 grad(E)=1.251 E(BOND)=586.187 E(ANGL)=213.685 | | E(DIHE)=2233.051 E(IMPR)=52.637 E(VDW )=1750.392 E(ELEC)=-23430.852 | | E(HARM)=0.000 E(CDIH)=3.975 E(NCS )=0.000 E(NOE )=22.154 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-18571.616 grad(E)=1.521 E(BOND)=586.734 E(ANGL)=213.707 | | E(DIHE)=2232.729 E(IMPR)=52.904 E(VDW )=1751.376 E(ELEC)=-23435.291 | | E(HARM)=0.000 E(CDIH)=4.033 E(NCS )=0.000 E(NOE )=22.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-18571.669 grad(E)=1.333 E(BOND)=586.582 E(ANGL)=213.649 | | E(DIHE)=2232.763 E(IMPR)=52.645 E(VDW )=1751.250 E(ELEC)=-23434.767 | | E(HARM)=0.000 E(CDIH)=4.022 E(NCS )=0.000 E(NOE )=22.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-18574.744 grad(E)=1.189 E(BOND)=586.464 E(ANGL)=213.739 | | E(DIHE)=2232.674 E(IMPR)=52.378 E(VDW )=1752.084 E(ELEC)=-23438.147 | | E(HARM)=0.000 E(CDIH)=3.881 E(NCS )=0.000 E(NOE )=22.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-18574.756 grad(E)=1.264 E(BOND)=586.498 E(ANGL)=213.772 | | E(DIHE)=2232.670 E(IMPR)=52.472 E(VDW )=1752.143 E(ELEC)=-23438.368 | | E(HARM)=0.000 E(CDIH)=3.873 E(NCS )=0.000 E(NOE )=22.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-18578.302 grad(E)=0.840 E(BOND)=585.403 E(ANGL)=213.364 | | E(DIHE)=2232.462 E(IMPR)=51.844 E(VDW )=1753.006 E(ELEC)=-23440.287 | | E(HARM)=0.000 E(CDIH)=3.745 E(NCS )=0.000 E(NOE )=22.161 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-18578.598 grad(E)=1.056 E(BOND)=585.336 E(ANGL)=213.440 | | E(DIHE)=2232.401 E(IMPR)=52.000 E(VDW )=1753.374 E(ELEC)=-23441.017 | | E(HARM)=0.000 E(CDIH)=3.713 E(NCS )=0.000 E(NOE )=22.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-18581.213 grad(E)=1.189 E(BOND)=584.373 E(ANGL)=212.642 | | E(DIHE)=2232.222 E(IMPR)=52.099 E(VDW )=1754.258 E(ELEC)=-23442.801 | | E(HARM)=0.000 E(CDIH)=3.879 E(NCS )=0.000 E(NOE )=22.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-18581.215 grad(E)=1.159 E(BOND)=584.376 E(ANGL)=212.648 | | E(DIHE)=2232.225 E(IMPR)=52.069 E(VDW )=1754.234 E(ELEC)=-23442.757 | | E(HARM)=0.000 E(CDIH)=3.873 E(NCS )=0.000 E(NOE )=22.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-18581.669 grad(E)=2.059 E(BOND)=585.045 E(ANGL)=213.150 | | E(DIHE)=2232.086 E(IMPR)=53.178 E(VDW )=1755.221 E(ELEC)=-23446.410 | | E(HARM)=0.000 E(CDIH)=3.998 E(NCS )=0.000 E(NOE )=22.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-18582.648 grad(E)=1.000 E(BOND)=584.573 E(ANGL)=212.780 | | E(DIHE)=2232.144 E(IMPR)=51.836 E(VDW )=1754.758 E(ELEC)=-23444.760 | | E(HARM)=0.000 E(CDIH)=3.936 E(NCS )=0.000 E(NOE )=22.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0001 ----------------------- | Etotal =-18584.316 grad(E)=0.731 E(BOND)=584.874 E(ANGL)=212.965 | | E(DIHE)=2232.077 E(IMPR)=51.716 E(VDW )=1755.195 E(ELEC)=-23447.066 | | E(HARM)=0.000 E(CDIH)=3.875 E(NCS )=0.000 E(NOE )=22.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0002 ----------------------- | Etotal =-18585.079 grad(E)=1.069 E(BOND)=585.657 E(ANGL)=213.493 | | E(DIHE)=2232.007 E(IMPR)=52.158 E(VDW )=1755.785 E(ELEC)=-23449.994 | | E(HARM)=0.000 E(CDIH)=3.813 E(NCS )=0.000 E(NOE )=22.002 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-18586.869 grad(E)=1.540 E(BOND)=586.704 E(ANGL)=213.540 | | E(DIHE)=2231.983 E(IMPR)=53.128 E(VDW )=1756.988 E(ELEC)=-23454.879 | | E(HARM)=0.000 E(CDIH)=3.759 E(NCS )=0.000 E(NOE )=21.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-18587.003 grad(E)=1.198 E(BOND)=586.399 E(ANGL)=213.465 | | E(DIHE)=2231.984 E(IMPR)=52.591 E(VDW )=1756.726 E(ELEC)=-23453.863 | | E(HARM)=0.000 E(CDIH)=3.769 E(NCS )=0.000 E(NOE )=21.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-18589.288 grad(E)=0.853 E(BOND)=586.825 E(ANGL)=212.979 | | E(DIHE)=2232.065 E(IMPR)=52.454 E(VDW )=1757.825 E(ELEC)=-23457.080 | | E(HARM)=0.000 E(CDIH)=3.789 E(NCS )=0.000 E(NOE )=21.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-18589.371 grad(E)=1.012 E(BOND)=587.038 E(ANGL)=212.940 | | E(DIHE)=2232.088 E(IMPR)=52.659 E(VDW )=1758.091 E(ELEC)=-23457.821 | | E(HARM)=0.000 E(CDIH)=3.795 E(NCS )=0.000 E(NOE )=21.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-18591.354 grad(E)=0.863 E(BOND)=586.872 E(ANGL)=212.317 | | E(DIHE)=2232.197 E(IMPR)=52.390 E(VDW )=1759.243 E(ELEC)=-23460.006 | | E(HARM)=0.000 E(CDIH)=3.845 E(NCS )=0.000 E(NOE )=21.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-18591.414 grad(E)=1.020 E(BOND)=586.925 E(ANGL)=212.243 | | E(DIHE)=2232.226 E(IMPR)=52.524 E(VDW )=1759.491 E(ELEC)=-23460.457 | | E(HARM)=0.000 E(CDIH)=3.858 E(NCS )=0.000 E(NOE )=21.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-18593.013 grad(E)=1.189 E(BOND)=587.121 E(ANGL)=212.393 | | E(DIHE)=2231.957 E(IMPR)=52.666 E(VDW )=1761.283 E(ELEC)=-23463.975 | | E(HARM)=0.000 E(CDIH)=3.819 E(NCS )=0.000 E(NOE )=21.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-18593.092 grad(E)=0.959 E(BOND)=587.004 E(ANGL)=212.321 | | E(DIHE)=2232.003 E(IMPR)=52.416 E(VDW )=1760.954 E(ELEC)=-23463.348 | | E(HARM)=0.000 E(CDIH)=3.824 E(NCS )=0.000 E(NOE )=21.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-18594.917 grad(E)=0.730 E(BOND)=587.370 E(ANGL)=212.760 | | E(DIHE)=2231.998 E(IMPR)=51.788 E(VDW )=1762.478 E(ELEC)=-23466.767 | | E(HARM)=0.000 E(CDIH)=3.754 E(NCS )=0.000 E(NOE )=21.702 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-18595.021 grad(E)=0.905 E(BOND)=587.606 E(ANGL)=212.974 | | E(DIHE)=2232.004 E(IMPR)=51.814 E(VDW )=1762.953 E(ELEC)=-23467.802 | | E(HARM)=0.000 E(CDIH)=3.737 E(NCS )=0.000 E(NOE )=21.694 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-18596.783 grad(E)=1.023 E(BOND)=587.641 E(ANGL)=213.141 | | E(DIHE)=2232.127 E(IMPR)=51.588 E(VDW )=1764.807 E(ELEC)=-23471.552 | | E(HARM)=0.000 E(CDIH)=3.781 E(NCS )=0.000 E(NOE )=21.684 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-18596.784 grad(E)=1.046 E(BOND)=587.651 E(ANGL)=213.151 | | E(DIHE)=2232.130 E(IMPR)=51.604 E(VDW )=1764.849 E(ELEC)=-23471.636 | | E(HARM)=0.000 E(CDIH)=3.782 E(NCS )=0.000 E(NOE )=21.684 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-18598.082 grad(E)=1.151 E(BOND)=587.437 E(ANGL)=213.023 | | E(DIHE)=2232.155 E(IMPR)=51.812 E(VDW )=1766.773 E(ELEC)=-23474.842 | | E(HARM)=0.000 E(CDIH)=3.859 E(NCS )=0.000 E(NOE )=21.701 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-18598.179 grad(E)=0.885 E(BOND)=587.413 E(ANGL)=213.005 | | E(DIHE)=2232.147 E(IMPR)=51.529 E(VDW )=1766.364 E(ELEC)=-23474.175 | | E(HARM)=0.000 E(CDIH)=3.841 E(NCS )=0.000 E(NOE )=21.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-18599.615 grad(E)=0.637 E(BOND)=586.695 E(ANGL)=212.455 | | E(DIHE)=2232.037 E(IMPR)=51.449 E(VDW )=1767.530 E(ELEC)=-23475.346 | | E(HARM)=0.000 E(CDIH)=3.845 E(NCS )=0.000 E(NOE )=21.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-18599.943 grad(E)=0.896 E(BOND)=586.369 E(ANGL)=212.185 | | E(DIHE)=2231.967 E(IMPR)=51.739 E(VDW )=1768.435 E(ELEC)=-23476.229 | | E(HARM)=0.000 E(CDIH)=3.853 E(NCS )=0.000 E(NOE )=21.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-18600.837 grad(E)=1.492 E(BOND)=586.202 E(ANGL)=211.812 | | E(DIHE)=2231.922 E(IMPR)=52.521 E(VDW )=1770.494 E(ELEC)=-23479.347 | | E(HARM)=0.000 E(CDIH)=3.777 E(NCS )=0.000 E(NOE )=21.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-18601.124 grad(E)=0.954 E(BOND)=586.159 E(ANGL)=211.872 | | E(DIHE)=2231.934 E(IMPR)=51.861 E(VDW )=1769.803 E(ELEC)=-23478.320 | | E(HARM)=0.000 E(CDIH)=3.799 E(NCS )=0.000 E(NOE )=21.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-18602.507 grad(E)=0.693 E(BOND)=586.626 E(ANGL)=211.916 | | E(DIHE)=2231.920 E(IMPR)=51.667 E(VDW )=1771.113 E(ELEC)=-23481.303 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=21.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-18602.549 grad(E)=0.813 E(BOND)=586.782 E(ANGL)=211.964 | | E(DIHE)=2231.921 E(IMPR)=51.760 E(VDW )=1771.390 E(ELEC)=-23481.919 | | E(HARM)=0.000 E(CDIH)=3.747 E(NCS )=0.000 E(NOE )=21.806 | | 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= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-18603.711 grad(E)=0.747 E(BOND)=587.568 E(ANGL)=212.217 | | E(DIHE)=2231.845 E(IMPR)=51.486 E(VDW )=1772.535 E(ELEC)=-23484.975 | | E(HARM)=0.000 E(CDIH)=3.762 E(NCS )=0.000 E(NOE )=21.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-18603.730 grad(E)=0.845 E(BOND)=587.713 E(ANGL)=212.273 | | E(DIHE)=2231.835 E(IMPR)=51.536 E(VDW )=1772.703 E(ELEC)=-23485.414 | | E(HARM)=0.000 E(CDIH)=3.765 E(NCS )=0.000 E(NOE )=21.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-18604.937 grad(E)=0.756 E(BOND)=588.368 E(ANGL)=212.046 | | E(DIHE)=2231.847 E(IMPR)=51.381 E(VDW )=1773.969 E(ELEC)=-23488.255 | | E(HARM)=0.000 E(CDIH)=3.771 E(NCS )=0.000 E(NOE )=21.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-18604.938 grad(E)=0.773 E(BOND)=588.390 E(ANGL)=212.044 | | E(DIHE)=2231.847 E(IMPR)=51.394 E(VDW )=1774.000 E(ELEC)=-23488.322 | | E(HARM)=0.000 E(CDIH)=3.771 E(NCS )=0.000 E(NOE )=21.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-18606.271 grad(E)=0.576 E(BOND)=588.393 E(ANGL)=211.279 | | E(DIHE)=2232.006 E(IMPR)=51.191 E(VDW )=1775.005 E(ELEC)=-23489.841 | | E(HARM)=0.000 E(CDIH)=3.679 E(NCS )=0.000 E(NOE )=22.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-18606.428 grad(E)=0.765 E(BOND)=588.536 E(ANGL)=211.006 | | E(DIHE)=2232.090 E(IMPR)=51.310 E(VDW )=1775.501 E(ELEC)=-23490.569 | | E(HARM)=0.000 E(CDIH)=3.639 E(NCS )=0.000 E(NOE )=22.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-18607.761 grad(E)=0.954 E(BOND)=589.074 E(ANGL)=210.100 | | E(DIHE)=2232.189 E(IMPR)=51.545 E(VDW )=1776.857 E(ELEC)=-23493.318 | | E(HARM)=0.000 E(CDIH)=3.627 E(NCS )=0.000 E(NOE )=22.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-18607.772 grad(E)=0.875 E(BOND)=589.000 E(ANGL)=210.155 | | E(DIHE)=2232.180 E(IMPR)=51.462 E(VDW )=1776.744 E(ELEC)=-23493.096 | | E(HARM)=0.000 E(CDIH)=3.627 E(NCS )=0.000 E(NOE )=22.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-18608.806 grad(E)=0.956 E(BOND)=589.998 E(ANGL)=209.944 | | E(DIHE)=2232.214 E(IMPR)=51.776 E(VDW )=1777.926 E(ELEC)=-23496.629 | | E(HARM)=0.000 E(CDIH)=3.715 E(NCS )=0.000 E(NOE )=22.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-18608.864 grad(E)=0.759 E(BOND)=589.763 E(ANGL)=209.952 | | E(DIHE)=2232.206 E(IMPR)=51.556 E(VDW )=1777.699 E(ELEC)=-23495.968 | | E(HARM)=0.000 E(CDIH)=3.697 E(NCS )=0.000 E(NOE )=22.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-18609.965 grad(E)=0.614 E(BOND)=590.046 E(ANGL)=210.109 | | E(DIHE)=2232.231 E(IMPR)=51.521 E(VDW )=1778.419 E(ELEC)=-23498.317 | | E(HARM)=0.000 E(CDIH)=3.744 E(NCS )=0.000 E(NOE )=22.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-18610.109 grad(E)=0.844 E(BOND)=590.306 E(ANGL)=210.267 | | E(DIHE)=2232.248 E(IMPR)=51.717 E(VDW )=1778.800 E(ELEC)=-23499.526 | | E(HARM)=0.000 E(CDIH)=3.770 E(NCS )=0.000 E(NOE )=22.309 | | 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-18610.799 grad(E)=1.155 E(BOND)=590.170 E(ANGL)=210.756 | | E(DIHE)=2232.224 E(IMPR)=51.989 E(VDW )=1779.999 E(ELEC)=-23502.070 | | E(HARM)=0.000 E(CDIH)=3.751 E(NCS )=0.000 E(NOE )=22.381 | | 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= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-18610.970 grad(E)=0.756 E(BOND)=590.147 E(ANGL)=210.567 | | E(DIHE)=2232.230 E(IMPR)=51.636 E(VDW )=1779.622 E(ELEC)=-23501.287 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=22.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-18612.000 grad(E)=0.537 E(BOND)=589.304 E(ANGL)=210.500 | | E(DIHE)=2232.136 E(IMPR)=51.519 E(VDW )=1780.352 E(ELEC)=-23501.917 | | E(HARM)=0.000 E(CDIH)=3.721 E(NCS )=0.000 E(NOE )=22.386 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0002 ----------------------- | Etotal =-18612.316 grad(E)=0.762 E(BOND)=588.712 E(ANGL)=210.574 | | E(DIHE)=2232.056 E(IMPR)=51.682 E(VDW )=1781.055 E(ELEC)=-23502.505 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=22.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 686120 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-18613.071 grad(E)=1.311 E(BOND)=587.855 E(ANGL)=210.624 | | E(DIHE)=2231.785 E(IMPR)=52.334 E(VDW )=1782.734 E(ELEC)=-23504.603 | | E(HARM)=0.000 E(CDIH)=3.747 E(NCS )=0.000 E(NOE )=22.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-18613.251 grad(E)=0.881 E(BOND)=588.047 E(ANGL)=210.562 | | E(DIHE)=2231.865 E(IMPR)=51.858 E(VDW )=1782.213 E(ELEC)=-23503.964 | | E(HARM)=0.000 E(CDIH)=3.729 E(NCS )=0.000 E(NOE )=22.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-18614.397 grad(E)=0.564 E(BOND)=587.869 E(ANGL)=210.768 | | E(DIHE)=2231.595 E(IMPR)=51.746 E(VDW )=1783.494 E(ELEC)=-23506.112 | | E(HARM)=0.000 E(CDIH)=3.782 E(NCS )=0.000 E(NOE )=22.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-18614.457 grad(E)=0.680 E(BOND)=587.888 E(ANGL)=210.876 | | E(DIHE)=2231.519 E(IMPR)=51.850 E(VDW )=1783.872 E(ELEC)=-23506.733 | | E(HARM)=0.000 E(CDIH)=3.801 E(NCS )=0.000 E(NOE )=22.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-18615.496 grad(E)=0.472 E(BOND)=587.899 E(ANGL)=211.172 | | E(DIHE)=2231.369 E(IMPR)=51.805 E(VDW )=1784.999 E(ELEC)=-23508.953 | | E(HARM)=0.000 E(CDIH)=3.716 E(NCS )=0.000 E(NOE )=22.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0002 ----------------------- | Etotal =-18615.755 grad(E)=0.653 E(BOND)=588.105 E(ANGL)=211.536 | | E(DIHE)=2231.261 E(IMPR)=51.979 E(VDW )=1785.929 E(ELEC)=-23510.745 | | E(HARM)=0.000 E(CDIH)=3.659 E(NCS )=0.000 E(NOE )=22.521 | | 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= 105 ------ stepsize= 0.0004 ----------------------- | Etotal =-18616.683 grad(E)=0.875 E(BOND)=588.059 E(ANGL)=211.376 | | E(DIHE)=2231.137 E(IMPR)=51.971 E(VDW )=1787.944 E(ELEC)=-23513.452 | | E(HARM)=0.000 E(CDIH)=3.699 E(NCS )=0.000 E(NOE )=22.583 | | 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= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-18616.731 grad(E)=0.707 E(BOND)=588.009 E(ANGL)=211.372 | | E(DIHE)=2231.154 E(IMPR)=51.860 E(VDW )=1787.573 E(ELEC)=-23512.962 | | E(HARM)=0.000 E(CDIH)=3.691 E(NCS )=0.000 E(NOE )=22.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-18617.434 grad(E)=0.947 E(BOND)=588.020 E(ANGL)=211.043 | | E(DIHE)=2230.992 E(IMPR)=51.951 E(VDW )=1789.251 E(ELEC)=-23515.107 | | E(HARM)=0.000 E(CDIH)=3.808 E(NCS )=0.000 E(NOE )=22.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-18617.494 grad(E)=0.725 E(BOND)=587.979 E(ANGL)=211.087 | | E(DIHE)=2231.026 E(IMPR)=51.792 E(VDW )=1788.881 E(ELEC)=-23514.640 | | E(HARM)=0.000 E(CDIH)=3.781 E(NCS )=0.000 E(NOE )=22.600 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-18618.446 grad(E)=0.559 E(BOND)=588.173 E(ANGL)=210.926 | | E(DIHE)=2230.975 E(IMPR)=51.465 E(VDW )=1790.225 E(ELEC)=-23516.652 | | E(HARM)=0.000 E(CDIH)=3.838 E(NCS )=0.000 E(NOE )=22.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-18618.509 grad(E)=0.705 E(BOND)=588.307 E(ANGL)=210.915 | | E(DIHE)=2230.965 E(IMPR)=51.483 E(VDW )=1790.675 E(ELEC)=-23517.315 | | E(HARM)=0.000 E(CDIH)=3.858 E(NCS )=0.000 E(NOE )=22.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-18619.345 grad(E)=0.890 E(BOND)=589.317 E(ANGL)=211.280 | | E(DIHE)=2231.032 E(IMPR)=51.356 E(VDW )=1792.421 E(ELEC)=-23521.107 | | E(HARM)=0.000 E(CDIH)=3.794 E(NCS )=0.000 E(NOE )=22.563 | | 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= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-18619.356 grad(E)=0.794 E(BOND)=589.189 E(ANGL)=211.228 | | E(DIHE)=2231.024 E(IMPR)=51.309 E(VDW )=1792.235 E(ELEC)=-23520.709 | | E(HARM)=0.000 E(CDIH)=3.800 E(NCS )=0.000 E(NOE )=22.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-18620.249 grad(E)=0.633 E(BOND)=590.217 E(ANGL)=211.476 | | E(DIHE)=2231.022 E(IMPR)=51.238 E(VDW )=1793.772 E(ELEC)=-23524.249 | | E(HARM)=0.000 E(CDIH)=3.767 E(NCS )=0.000 E(NOE )=22.508 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-18620.251 grad(E)=0.667 E(BOND)=590.286 E(ANGL)=211.496 | | E(DIHE)=2231.023 E(IMPR)=51.262 E(VDW )=1793.859 E(ELEC)=-23524.447 | | E(HARM)=0.000 E(CDIH)=3.766 E(NCS )=0.000 E(NOE )=22.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-18621.101 grad(E)=0.543 E(BOND)=590.592 E(ANGL)=211.253 | | E(DIHE)=2230.972 E(IMPR)=51.336 E(VDW )=1794.940 E(ELEC)=-23526.454 | | E(HARM)=0.000 E(CDIH)=3.809 E(NCS )=0.000 E(NOE )=22.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-18621.221 grad(E)=0.754 E(BOND)=590.846 E(ANGL)=211.180 | | E(DIHE)=2230.950 E(IMPR)=51.549 E(VDW )=1795.534 E(ELEC)=-23527.540 | | E(HARM)=0.000 E(CDIH)=3.839 E(NCS )=0.000 E(NOE )=22.423 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-18621.918 grad(E)=0.864 E(BOND)=591.018 E(ANGL)=210.856 | | E(DIHE)=2230.887 E(IMPR)=51.745 E(VDW )=1797.130 E(ELEC)=-23529.762 | | E(HARM)=0.000 E(CDIH)=3.860 E(NCS )=0.000 E(NOE )=22.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-18621.978 grad(E)=0.656 E(BOND)=590.939 E(ANGL)=210.899 | | E(DIHE)=2230.899 E(IMPR)=51.567 E(VDW )=1796.777 E(ELEC)=-23529.277 | | E(HARM)=0.000 E(CDIH)=3.854 E(NCS )=0.000 E(NOE )=22.364 | | 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= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-18622.820 grad(E)=0.454 E(BOND)=590.539 E(ANGL)=210.756 | | E(DIHE)=2230.866 E(IMPR)=51.477 E(VDW )=1797.644 E(ELEC)=-23530.217 | | E(HARM)=0.000 E(CDIH)=3.786 E(NCS )=0.000 E(NOE )=22.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-18623.033 grad(E)=0.628 E(BOND)=590.368 E(ANGL)=210.735 | | E(DIHE)=2230.849 E(IMPR)=51.593 E(VDW )=1798.364 E(ELEC)=-23530.981 | | E(HARM)=0.000 E(CDIH)=3.739 E(NCS )=0.000 E(NOE )=22.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-18623.954 grad(E)=0.757 E(BOND)=590.135 E(ANGL)=211.158 | | E(DIHE)=2231.049 E(IMPR)=51.626 E(VDW )=1799.788 E(ELEC)=-23533.760 | | E(HARM)=0.000 E(CDIH)=3.788 E(NCS )=0.000 E(NOE )=22.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-18623.956 grad(E)=0.727 E(BOND)=590.135 E(ANGL)=211.136 | | E(DIHE)=2231.041 E(IMPR)=51.604 E(VDW )=1799.732 E(ELEC)=-23533.652 | | E(HARM)=0.000 E(CDIH)=3.786 E(NCS )=0.000 E(NOE )=22.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-18624.697 grad(E)=0.812 E(BOND)=590.190 E(ANGL)=211.823 | | E(DIHE)=2231.248 E(IMPR)=51.387 E(VDW )=1801.185 E(ELEC)=-23536.658 | | E(HARM)=0.000 E(CDIH)=3.888 E(NCS )=0.000 E(NOE )=22.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-18624.727 grad(E)=0.669 E(BOND)=590.152 E(ANGL)=211.690 | | E(DIHE)=2231.213 E(IMPR)=51.328 E(VDW )=1800.944 E(ELEC)=-23536.167 | | E(HARM)=0.000 E(CDIH)=3.870 E(NCS )=0.000 E(NOE )=22.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-18625.578 grad(E)=0.522 E(BOND)=589.991 E(ANGL)=211.833 | | E(DIHE)=2231.227 E(IMPR)=51.204 E(VDW )=1801.970 E(ELEC)=-23537.927 | | E(HARM)=0.000 E(CDIH)=3.886 E(NCS )=0.000 E(NOE )=22.238 | | 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= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-18625.660 grad(E)=0.687 E(BOND)=589.998 E(ANGL)=211.938 | | E(DIHE)=2231.236 E(IMPR)=51.293 E(VDW )=1802.407 E(ELEC)=-23538.665 | | E(HARM)=0.000 E(CDIH)=3.895 E(NCS )=0.000 E(NOE )=22.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-18626.137 grad(E)=1.022 E(BOND)=589.680 E(ANGL)=211.832 | | E(DIHE)=2231.138 E(IMPR)=51.775 E(VDW )=1803.885 E(ELEC)=-23540.516 | | E(HARM)=0.000 E(CDIH)=3.822 E(NCS )=0.000 E(NOE )=22.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-18626.287 grad(E)=0.650 E(BOND)=589.730 E(ANGL)=211.831 | | E(DIHE)=2231.169 E(IMPR)=51.411 E(VDW )=1803.395 E(ELEC)=-23539.910 | | E(HARM)=0.000 E(CDIH)=3.843 E(NCS )=0.000 E(NOE )=22.244 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-18626.985 grad(E)=0.464 E(BOND)=589.379 E(ANGL)=211.442 | | E(DIHE)=2231.150 E(IMPR)=51.482 E(VDW )=1804.296 E(ELEC)=-23540.795 | | E(HARM)=0.000 E(CDIH)=3.804 E(NCS )=0.000 E(NOE )=22.257 | | 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= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-18627.024 grad(E)=0.571 E(BOND)=589.319 E(ANGL)=211.352 | | E(DIHE)=2231.147 E(IMPR)=51.593 E(VDW )=1804.569 E(ELEC)=-23541.059 | | E(HARM)=0.000 E(CDIH)=3.794 E(NCS )=0.000 E(NOE )=22.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-18627.663 grad(E)=0.632 E(BOND)=589.451 E(ANGL)=211.181 | | E(DIHE)=2231.139 E(IMPR)=51.758 E(VDW )=1805.523 E(ELEC)=-23542.812 | | E(HARM)=0.000 E(CDIH)=3.819 E(NCS )=0.000 E(NOE )=22.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-18627.675 grad(E)=0.722 E(BOND)=589.490 E(ANGL)=211.167 | | E(DIHE)=2231.138 E(IMPR)=51.834 E(VDW )=1805.669 E(ELEC)=-23543.075 | | E(HARM)=0.000 E(CDIH)=3.823 E(NCS )=0.000 E(NOE )=22.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-18628.362 grad(E)=0.543 E(BOND)=590.211 E(ANGL)=211.386 | | E(DIHE)=2231.034 E(IMPR)=51.867 E(VDW )=1806.767 E(ELEC)=-23545.753 | | E(HARM)=0.000 E(CDIH)=3.829 E(NCS )=0.000 E(NOE )=22.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-18628.364 grad(E)=0.574 E(BOND)=590.263 E(ANGL)=211.405 | | E(DIHE)=2231.028 E(IMPR)=51.893 E(VDW )=1806.834 E(ELEC)=-23545.915 | | E(HARM)=0.000 E(CDIH)=3.830 E(NCS )=0.000 E(NOE )=22.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-18629.036 grad(E)=0.402 E(BOND)=590.882 E(ANGL)=211.621 | | E(DIHE)=2230.951 E(IMPR)=51.840 E(VDW )=1807.498 E(ELEC)=-23547.882 | | E(HARM)=0.000 E(CDIH)=3.745 E(NCS )=0.000 E(NOE )=22.309 | | 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= 136 ------ stepsize= 0.0002 ----------------------- | Etotal =-18629.320 grad(E)=0.548 E(BOND)=591.817 E(ANGL)=212.007 | | E(DIHE)=2230.867 E(IMPR)=51.939 E(VDW )=1808.309 E(ELEC)=-23550.239 | | E(HARM)=0.000 E(CDIH)=3.657 E(NCS )=0.000 E(NOE )=22.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0004 ----------------------- | Etotal =-18630.136 grad(E)=0.639 E(BOND)=591.702 E(ANGL)=211.561 | | E(DIHE)=2230.734 E(IMPR)=51.952 E(VDW )=1809.779 E(ELEC)=-23551.953 | | E(HARM)=0.000 E(CDIH)=3.734 E(NCS )=0.000 E(NOE )=22.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-18630.140 grad(E)=0.597 E(BOND)=591.691 E(ANGL)=211.579 | | E(DIHE)=2230.742 E(IMPR)=51.929 E(VDW )=1809.684 E(ELEC)=-23551.844 | | E(HARM)=0.000 E(CDIH)=3.728 E(NCS )=0.000 E(NOE )=22.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-18630.533 grad(E)=0.958 E(BOND)=591.428 E(ANGL)=211.197 | | E(DIHE)=2230.759 E(IMPR)=51.916 E(VDW )=1810.989 E(ELEC)=-23553.022 | | E(HARM)=0.000 E(CDIH)=3.790 E(NCS )=0.000 E(NOE )=22.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-18630.679 grad(E)=0.600 E(BOND)=591.464 E(ANGL)=211.286 | | E(DIHE)=2230.752 E(IMPR)=51.744 E(VDW )=1810.538 E(ELEC)=-23552.621 | | E(HARM)=0.000 E(CDIH)=3.768 E(NCS )=0.000 E(NOE )=22.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-18631.303 grad(E)=0.523 E(BOND)=591.281 E(ANGL)=211.096 | | E(DIHE)=2230.772 E(IMPR)=51.653 E(VDW )=1811.274 E(ELEC)=-23553.568 | | E(HARM)=0.000 E(CDIH)=3.746 E(NCS )=0.000 E(NOE )=22.443 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-18631.319 grad(E)=0.612 E(BOND)=591.272 E(ANGL)=211.077 | | E(DIHE)=2230.777 E(IMPR)=51.690 E(VDW )=1811.413 E(ELEC)=-23553.743 | | E(HARM)=0.000 E(CDIH)=3.742 E(NCS )=0.000 E(NOE )=22.453 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-18631.835 grad(E)=0.719 E(BOND)=591.321 E(ANGL)=211.315 | | E(DIHE)=2230.688 E(IMPR)=51.763 E(VDW )=1812.252 E(ELEC)=-23555.405 | | E(HARM)=0.000 E(CDIH)=3.695 E(NCS )=0.000 E(NOE )=22.538 | | 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= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-18631.855 grad(E)=0.595 E(BOND)=591.293 E(ANGL)=211.262 | | E(DIHE)=2230.701 E(IMPR)=51.685 E(VDW )=1812.114 E(ELEC)=-23555.136 | | E(HARM)=0.000 E(CDIH)=3.702 E(NCS )=0.000 E(NOE )=22.524 | | 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-18632.437 grad(E)=0.461 E(BOND)=591.173 E(ANGL)=211.528 | | E(DIHE)=2230.604 E(IMPR)=51.562 E(VDW )=1812.756 E(ELEC)=-23556.350 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=22.598 | | 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= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-18632.450 grad(E)=0.531 E(BOND)=591.173 E(ANGL)=211.587 | | E(DIHE)=2230.589 E(IMPR)=51.590 E(VDW )=1812.869 E(ELEC)=-23556.560 | | E(HARM)=0.000 E(CDIH)=3.690 E(NCS )=0.000 E(NOE )=22.611 | | 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= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-18633.035 grad(E)=0.464 E(BOND)=590.653 E(ANGL)=211.450 | | E(DIHE)=2230.652 E(IMPR)=51.470 E(VDW )=1813.406 E(ELEC)=-23557.051 | | E(HARM)=0.000 E(CDIH)=3.705 E(NCS )=0.000 E(NOE )=22.680 | | 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= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-18633.067 grad(E)=0.580 E(BOND)=590.539 E(ANGL)=211.433 | | E(DIHE)=2230.673 E(IMPR)=51.503 E(VDW )=1813.567 E(ELEC)=-23557.195 | | E(HARM)=0.000 E(CDIH)=3.711 E(NCS )=0.000 E(NOE )=22.701 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-18633.545 grad(E)=0.719 E(BOND)=590.139 E(ANGL)=211.156 | | E(DIHE)=2230.745 E(IMPR)=51.636 E(VDW )=1814.217 E(ELEC)=-23557.873 | | E(HARM)=0.000 E(CDIH)=3.652 E(NCS )=0.000 E(NOE )=22.784 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-18633.571 grad(E)=0.578 E(BOND)=590.192 E(ANGL)=211.193 | | E(DIHE)=2230.731 E(IMPR)=51.536 E(VDW )=1814.095 E(ELEC)=-23557.748 | | E(HARM)=0.000 E(CDIH)=3.662 E(NCS )=0.000 E(NOE )=22.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-18634.212 grad(E)=0.403 E(BOND)=590.225 E(ANGL)=210.993 | | E(DIHE)=2230.672 E(IMPR)=51.529 E(VDW )=1814.614 E(ELEC)=-23558.669 | | E(HARM)=0.000 E(CDIH)=3.598 E(NCS )=0.000 E(NOE )=22.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-18634.263 grad(E)=0.511 E(BOND)=590.295 E(ANGL)=210.954 | | E(DIHE)=2230.654 E(IMPR)=51.607 E(VDW )=1814.813 E(ELEC)=-23559.013 | | E(HARM)=0.000 E(CDIH)=3.577 E(NCS )=0.000 E(NOE )=22.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-18634.879 grad(E)=0.499 E(BOND)=590.755 E(ANGL)=211.033 | | E(DIHE)=2230.557 E(IMPR)=51.731 E(VDW )=1815.320 E(ELEC)=-23560.813 | | E(HARM)=0.000 E(CDIH)=3.643 E(NCS )=0.000 E(NOE )=22.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-18634.893 grad(E)=0.579 E(BOND)=590.860 E(ANGL)=211.064 | | E(DIHE)=2230.541 E(IMPR)=51.799 E(VDW )=1815.410 E(ELEC)=-23561.126 | | E(HARM)=0.000 E(CDIH)=3.656 E(NCS )=0.000 E(NOE )=22.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-18635.282 grad(E)=0.767 E(BOND)=591.442 E(ANGL)=211.307 | | E(DIHE)=2230.577 E(IMPR)=51.799 E(VDW )=1816.012 E(ELEC)=-23563.102 | | E(HARM)=0.000 E(CDIH)=3.748 E(NCS )=0.000 E(NOE )=22.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-18635.349 grad(E)=0.534 E(BOND)=591.249 E(ANGL)=211.220 | | E(DIHE)=2230.566 E(IMPR)=51.684 E(VDW )=1815.843 E(ELEC)=-23562.558 | | E(HARM)=0.000 E(CDIH)=3.722 E(NCS )=0.000 E(NOE )=22.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-18635.874 grad(E)=0.415 E(BOND)=591.343 E(ANGL)=211.148 | | E(DIHE)=2230.574 E(IMPR)=51.553 E(VDW )=1816.196 E(ELEC)=-23563.314 | | E(HARM)=0.000 E(CDIH)=3.706 E(NCS )=0.000 E(NOE )=22.920 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-18635.941 grad(E)=0.563 E(BOND)=591.448 E(ANGL)=211.147 | | E(DIHE)=2230.581 E(IMPR)=51.585 E(VDW )=1816.379 E(ELEC)=-23563.697 | | E(HARM)=0.000 E(CDIH)=3.699 E(NCS )=0.000 E(NOE )=22.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-18636.242 grad(E)=0.849 E(BOND)=591.747 E(ANGL)=211.030 | | E(DIHE)=2230.519 E(IMPR)=51.813 E(VDW )=1816.917 E(ELEC)=-23564.763 | | E(HARM)=0.000 E(CDIH)=3.617 E(NCS )=0.000 E(NOE )=22.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-18636.338 grad(E)=0.540 E(BOND)=591.618 E(ANGL)=211.048 | | E(DIHE)=2230.538 E(IMPR)=51.599 E(VDW )=1816.737 E(ELEC)=-23564.412 | | E(HARM)=0.000 E(CDIH)=3.643 E(NCS )=0.000 E(NOE )=22.890 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-18636.855 grad(E)=0.361 E(BOND)=591.806 E(ANGL)=210.912 | | E(DIHE)=2230.543 E(IMPR)=51.556 E(VDW )=1817.082 E(ELEC)=-23565.197 | | E(HARM)=0.000 E(CDIH)=3.599 E(NCS )=0.000 E(NOE )=22.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-18636.955 grad(E)=0.481 E(BOND)=592.010 E(ANGL)=210.868 | | E(DIHE)=2230.550 E(IMPR)=51.635 E(VDW )=1817.321 E(ELEC)=-23565.723 | | E(HARM)=0.000 E(CDIH)=3.570 E(NCS )=0.000 E(NOE )=22.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-18637.431 grad(E)=0.577 E(BOND)=592.311 E(ANGL)=210.992 | | E(DIHE)=2230.670 E(IMPR)=51.688 E(VDW )=1817.885 E(ELEC)=-23567.317 | | E(HARM)=0.000 E(CDIH)=3.595 E(NCS )=0.000 E(NOE )=22.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-18637.431 grad(E)=0.567 E(BOND)=592.304 E(ANGL)=210.989 | | E(DIHE)=2230.667 E(IMPR)=51.682 E(VDW )=1817.875 E(ELEC)=-23567.289 | | E(HARM)=0.000 E(CDIH)=3.594 E(NCS )=0.000 E(NOE )=22.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-18637.894 grad(E)=0.518 E(BOND)=592.430 E(ANGL)=211.233 | | E(DIHE)=2230.699 E(IMPR)=51.698 E(VDW )=1818.489 E(ELEC)=-23568.747 | | E(HARM)=0.000 E(CDIH)=3.621 E(NCS )=0.000 E(NOE )=22.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-18637.894 grad(E)=0.503 E(BOND)=592.424 E(ANGL)=211.225 | | E(DIHE)=2230.698 E(IMPR)=51.689 E(VDW )=1818.471 E(ELEC)=-23568.706 | | E(HARM)=0.000 E(CDIH)=3.621 E(NCS )=0.000 E(NOE )=22.684 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-18638.363 grad(E)=0.383 E(BOND)=592.171 E(ANGL)=211.157 | | E(DIHE)=2230.741 E(IMPR)=51.638 E(VDW )=1818.887 E(ELEC)=-23569.205 | | E(HARM)=0.000 E(CDIH)=3.605 E(NCS )=0.000 E(NOE )=22.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-18638.406 grad(E)=0.497 E(BOND)=592.108 E(ANGL)=211.152 | | E(DIHE)=2230.761 E(IMPR)=51.694 E(VDW )=1819.060 E(ELEC)=-23569.409 | | E(HARM)=0.000 E(CDIH)=3.601 E(NCS )=0.000 E(NOE )=22.627 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-18638.857 grad(E)=0.581 E(BOND)=591.530 E(ANGL)=210.823 | | E(DIHE)=2230.808 E(IMPR)=51.720 E(VDW )=1819.476 E(ELEC)=-23569.403 | | E(HARM)=0.000 E(CDIH)=3.604 E(NCS )=0.000 E(NOE )=22.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-18638.861 grad(E)=0.527 E(BOND)=591.571 E(ANGL)=210.847 | | E(DIHE)=2230.803 E(IMPR)=51.691 E(VDW )=1819.438 E(ELEC)=-23569.404 | | E(HARM)=0.000 E(CDIH)=3.603 E(NCS )=0.000 E(NOE )=22.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-18639.337 grad(E)=0.450 E(BOND)=591.117 E(ANGL)=210.678 | | E(DIHE)=2230.835 E(IMPR)=51.719 E(VDW )=1819.717 E(ELEC)=-23569.597 | | E(HARM)=0.000 E(CDIH)=3.627 E(NCS )=0.000 E(NOE )=22.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-18639.338 grad(E)=0.470 E(BOND)=591.101 E(ANGL)=210.673 | | E(DIHE)=2230.837 E(IMPR)=51.732 E(VDW )=1819.730 E(ELEC)=-23569.605 | | E(HARM)=0.000 E(CDIH)=3.628 E(NCS )=0.000 E(NOE )=22.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-18639.808 grad(E)=0.423 E(BOND)=590.976 E(ANGL)=210.875 | | E(DIHE)=2230.887 E(IMPR)=51.680 E(VDW )=1819.965 E(ELEC)=-23570.379 | | E(HARM)=0.000 E(CDIH)=3.620 E(NCS )=0.000 E(NOE )=22.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-18639.836 grad(E)=0.534 E(BOND)=590.970 E(ANGL)=210.959 | | E(DIHE)=2230.904 E(IMPR)=51.721 E(VDW )=1820.040 E(ELEC)=-23570.617 | | E(HARM)=0.000 E(CDIH)=3.619 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 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-18640.042 grad(E)=0.817 E(BOND)=591.161 E(ANGL)=211.369 | | E(DIHE)=2230.978 E(IMPR)=51.887 E(VDW )=1820.308 E(ELEC)=-23571.902 | | E(HARM)=0.000 E(CDIH)=3.569 E(NCS )=0.000 E(NOE )=22.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-18640.149 grad(E)=0.480 E(BOND)=591.063 E(ANGL)=211.199 | | E(DIHE)=2230.950 E(IMPR)=51.694 E(VDW )=1820.207 E(ELEC)=-23571.429 | | E(HARM)=0.000 E(CDIH)=3.587 E(NCS )=0.000 E(NOE )=22.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-18640.537 grad(E)=0.319 E(BOND)=591.119 E(ANGL)=211.192 | | E(DIHE)=2230.959 E(IMPR)=51.698 E(VDW )=1820.286 E(ELEC)=-23571.945 | | E(HARM)=0.000 E(CDIH)=3.558 E(NCS )=0.000 E(NOE )=22.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0002 ----------------------- | Etotal =-18640.672 grad(E)=0.417 E(BOND)=591.267 E(ANGL)=211.243 | | E(DIHE)=2230.973 E(IMPR)=51.802 E(VDW )=1820.373 E(ELEC)=-23572.474 | | E(HARM)=0.000 E(CDIH)=3.532 E(NCS )=0.000 E(NOE )=22.611 | | 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= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-18641.139 grad(E)=0.366 E(BOND)=591.283 E(ANGL)=210.908 | | E(DIHE)=2230.980 E(IMPR)=51.760 E(VDW )=1820.491 E(ELEC)=-23572.760 | | E(HARM)=0.000 E(CDIH)=3.561 E(NCS )=0.000 E(NOE )=22.639 | | 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= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-18641.159 grad(E)=0.444 E(BOND)=591.319 E(ANGL)=210.844 | | E(DIHE)=2230.984 E(IMPR)=51.787 E(VDW )=1820.523 E(ELEC)=-23572.830 | | E(HARM)=0.000 E(CDIH)=3.569 E(NCS )=0.000 E(NOE )=22.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-18641.463 grad(E)=0.703 E(BOND)=591.668 E(ANGL)=210.632 | | E(DIHE)=2231.087 E(IMPR)=51.877 E(VDW )=1820.666 E(ELEC)=-23573.674 | | E(HARM)=0.000 E(CDIH)=3.576 E(NCS )=0.000 E(NOE )=22.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-18641.513 grad(E)=0.499 E(BOND)=591.547 E(ANGL)=210.672 | | E(DIHE)=2231.058 E(IMPR)=51.770 E(VDW )=1820.625 E(ELEC)=-23573.446 | | E(HARM)=0.000 E(CDIH)=3.574 E(NCS )=0.000 E(NOE )=22.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-18641.881 grad(E)=0.415 E(BOND)=591.973 E(ANGL)=210.710 | | E(DIHE)=2231.195 E(IMPR)=51.631 E(VDW )=1820.714 E(ELEC)=-23574.416 | | E(HARM)=0.000 E(CDIH)=3.568 E(NCS )=0.000 E(NOE )=22.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-18641.882 grad(E)=0.432 E(BOND)=591.995 E(ANGL)=210.715 | | E(DIHE)=2231.201 E(IMPR)=51.634 E(VDW )=1820.718 E(ELEC)=-23574.458 | | E(HARM)=0.000 E(CDIH)=3.567 E(NCS )=0.000 E(NOE )=22.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-18642.244 grad(E)=0.338 E(BOND)=592.321 E(ANGL)=210.791 | | E(DIHE)=2231.262 E(IMPR)=51.592 E(VDW )=1820.763 E(ELEC)=-23575.343 | | E(HARM)=0.000 E(CDIH)=3.584 E(NCS )=0.000 E(NOE )=22.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-18642.285 grad(E)=0.449 E(BOND)=592.510 E(ANGL)=210.849 | | E(DIHE)=2231.293 E(IMPR)=51.636 E(VDW )=1820.786 E(ELEC)=-23575.753 | | E(HARM)=0.000 E(CDIH)=3.592 E(NCS )=0.000 E(NOE )=22.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-18642.557 grad(E)=0.646 E(BOND)=592.503 E(ANGL)=210.763 | | E(DIHE)=2231.343 E(IMPR)=51.846 E(VDW )=1820.815 E(ELEC)=-23576.287 | | E(HARM)=0.000 E(CDIH)=3.631 E(NCS )=0.000 E(NOE )=22.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-18642.589 grad(E)=0.476 E(BOND)=592.487 E(ANGL)=210.773 | | E(DIHE)=2231.330 E(IMPR)=51.728 E(VDW )=1820.807 E(ELEC)=-23576.157 | | E(HARM)=0.000 E(CDIH)=3.621 E(NCS )=0.000 E(NOE )=22.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-18642.976 grad(E)=0.355 E(BOND)=592.121 E(ANGL)=210.582 | | E(DIHE)=2231.379 E(IMPR)=51.671 E(VDW )=1820.837 E(ELEC)=-23576.015 | | E(HARM)=0.000 E(CDIH)=3.630 E(NCS )=0.000 E(NOE )=22.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-18643.006 grad(E)=0.452 E(BOND)=592.017 E(ANGL)=210.533 | | E(DIHE)=2231.398 E(IMPR)=51.704 E(VDW )=1820.851 E(ELEC)=-23575.961 | | E(HARM)=0.000 E(CDIH)=3.634 E(NCS )=0.000 E(NOE )=22.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-18643.281 grad(E)=0.607 E(BOND)=591.689 E(ANGL)=210.514 | | E(DIHE)=2231.398 E(IMPR)=51.727 E(VDW )=1820.936 E(ELEC)=-23575.943 | | E(HARM)=0.000 E(CDIH)=3.595 E(NCS )=0.000 E(NOE )=22.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-18643.300 grad(E)=0.478 E(BOND)=591.742 E(ANGL)=210.508 | | E(DIHE)=2231.398 E(IMPR)=51.673 E(VDW )=1820.917 E(ELEC)=-23575.947 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=22.806 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-18643.681 grad(E)=0.312 E(BOND)=591.609 E(ANGL)=210.549 | | E(DIHE)=2231.336 E(IMPR)=51.649 E(VDW )=1820.974 E(ELEC)=-23576.171 | | E(HARM)=0.000 E(CDIH)=3.581 E(NCS )=0.000 E(NOE )=22.792 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-18643.718 grad(E)=0.397 E(BOND)=591.589 E(ANGL)=210.592 | | E(DIHE)=2231.311 E(IMPR)=51.695 E(VDW )=1821.001 E(ELEC)=-23576.265 | | E(HARM)=0.000 E(CDIH)=3.574 E(NCS )=0.000 E(NOE )=22.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-18644.072 grad(E)=0.346 E(BOND)=591.623 E(ANGL)=210.696 | | E(DIHE)=2231.326 E(IMPR)=51.653 E(VDW )=1820.969 E(ELEC)=-23576.703 | | E(HARM)=0.000 E(CDIH)=3.596 E(NCS )=0.000 E(NOE )=22.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-18644.098 grad(E)=0.444 E(BOND)=591.663 E(ANGL)=210.751 | | E(DIHE)=2231.333 E(IMPR)=51.686 E(VDW )=1820.960 E(ELEC)=-23576.857 | | E(HARM)=0.000 E(CDIH)=3.606 E(NCS )=0.000 E(NOE )=22.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-18644.341 grad(E)=0.587 E(BOND)=591.592 E(ANGL)=210.902 | | E(DIHE)=2231.331 E(IMPR)=51.678 E(VDW )=1820.844 E(ELEC)=-23577.013 | | E(HARM)=0.000 E(CDIH)=3.598 E(NCS )=0.000 E(NOE )=22.726 | | 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= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-18644.377 grad(E)=0.418 E(BOND)=591.592 E(ANGL)=210.850 | | E(DIHE)=2231.331 E(IMPR)=51.615 E(VDW )=1820.874 E(ELEC)=-23576.973 | | E(HARM)=0.000 E(CDIH)=3.600 E(NCS )=0.000 E(NOE )=22.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-18644.703 grad(E)=0.312 E(BOND)=591.339 E(ANGL)=210.770 | | E(DIHE)=2231.331 E(IMPR)=51.574 E(VDW )=1820.736 E(ELEC)=-23576.725 | | E(HARM)=0.000 E(CDIH)=3.566 E(NCS )=0.000 E(NOE )=22.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-18644.734 grad(E)=0.406 E(BOND)=591.262 E(ANGL)=210.756 | | E(DIHE)=2231.332 E(IMPR)=51.608 E(VDW )=1820.680 E(ELEC)=-23576.621 | | E(HARM)=0.000 E(CDIH)=3.553 E(NCS )=0.000 E(NOE )=22.695 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.5)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.5)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.4)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.4)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.3)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.3)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 117 ========== set-i-atoms 34 LEU HN set-j-atoms 34 LEU HG R= 4.109 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.219 E(NOE)= 2.391 ========== spectrum 1 restraint 583 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.347 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.237 E(NOE)= 2.814 NOEPRI: RMS diff. = 0.020, #(violat.> 0.2)= 2 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.2)= 2 of 1129 NOEs X-PLOR> evaluate ($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 22 ========== set-i-atoms 63 LYS HN set-j-atoms 63 LYS HB1 R= 3.517 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.127 E(NOE)= 0.813 ========== spectrum 1 restraint 50 ========== set-i-atoms 74 TYR HN set-j-atoms 74 TYR HB1 R= 3.624 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.104 E(NOE)= 0.542 ========== spectrum 1 restraint 84 ========== set-i-atoms 90 VAL HA set-j-atoms 91 ILE HB R= 4.070 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.120 E(NOE)= 0.725 ========== spectrum 1 restraint 101 ========== set-i-atoms 55 GLU HA set-j-atoms 55 GLU HG1 R= 4.186 NOE= 0.00 (- 0.00/+ 4.07) Delta= -0.116 E(NOE)= 0.671 ========== spectrum 1 restraint 117 ========== set-i-atoms 34 LEU HN set-j-atoms 34 LEU HG R= 4.109 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.219 E(NOE)= 2.391 ========== spectrum 1 restraint 230 ========== set-i-atoms 39 ILE HG21 39 ILE HG22 39 ILE HG23 set-j-atoms 52 THR HB R= 4.418 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.118 E(NOE)= 0.696 ========== spectrum 1 restraint 241 ========== set-i-atoms 36 GLU HA set-j-atoms 39 ILE HD11 39 ILE HD12 39 ILE HD13 R= 4.099 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.109 E(NOE)= 0.590 ========== spectrum 1 restraint 512 ========== set-i-atoms 15 THR HB set-j-atoms 16 ASP HN R= 4.065 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.115 E(NOE)= 0.657 ========== spectrum 1 restraint 517 ========== set-i-atoms 19 ASP HN set-j-atoms 19 ASP HB2 R= 3.778 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.108 E(NOE)= 0.581 ========== spectrum 1 restraint 526 ========== set-i-atoms 78 VAL HN set-j-atoms 78 VAL HB R= 3.354 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.184 E(NOE)= 1.696 ========== spectrum 1 restraint 567 ========== set-i-atoms 53 VAL HN set-j-atoms 55 GLU HN R= 4.473 NOE= 0.00 (- 0.00/+ 4.32) Delta= -0.153 E(NOE)= 1.171 ========== spectrum 1 restraint 583 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.347 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.237 E(NOE)= 2.814 ========== spectrum 1 restraint 593 ========== set-i-atoms 77 PRO HB2 set-j-atoms 78 VAL HN R= 3.940 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.110 E(NOE)= 0.602 ========== spectrum 1 restraint 710 ========== set-i-atoms 10 ILE HB set-j-atoms 25 PHE HZ R= 3.616 NOE= 0.00 (- 0.00/+ 3.44) Delta= -0.176 E(NOE)= 1.541 ========== spectrum 1 restraint 924 ========== set-i-atoms 35 LYS HG1 35 LYS HG2 set-j-atoms 53 VAL HB R= 5.366 NOE= 0.00 (- 0.00/+ 5.23) Delta= -0.136 E(NOE)= 0.919 NOEPRI: RMS diff. = 0.020, #(violat.> 0.1)= 15 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.1)= 15 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 15.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.200510E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.691 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.691416 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 10 CA | 10 CB ) 1.592 1.540 0.052 0.663 250.000 ( 49 N | 49 CA ) 1.401 1.451 -0.050 0.631 250.000 ( 59 CA | 59 CB ) 1.590 1.540 0.050 0.628 250.000 ( 101 CB | 101 CG ) 1.572 1.520 0.052 0.682 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 4 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.190425E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 4.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 13 CZ | 13 NH1 | 13 HH11) 126.225 119.999 6.226 0.590 50.000 ( 13 HH11| 13 NH1 | 13 HH12) 111.946 120.002 -8.056 0.988 50.000 ( 13 HH21| 13 NH2 | 13 HH22) 114.498 120.002 -5.504 0.461 50.000 ( 15 C | 16 N | 16 HN ) 113.971 119.249 -5.278 0.424 50.000 ( 23 N | 23 CA | 23 C ) 105.406 111.140 -5.734 2.504 250.000 ( 34 HN | 34 N | 34 CA ) 113.679 119.237 -5.558 0.471 50.000 ( 34 CB | 34 CG | 34 HG ) 102.185 109.249 -7.063 0.760 50.000 ( 47 N | 47 CA | 47 HA ) 101.146 108.051 -6.904 0.726 50.000 ( 51 N | 51 CA | 51 C ) 105.816 111.140 -5.324 2.158 250.000 ( 63 HN | 63 N | 63 CA ) 113.850 119.237 -5.387 0.442 50.000 ( 78 CA | 78 CB | 78 HB ) 100.261 108.278 -8.016 0.979 50.000 ( 77 C | 78 N | 78 HN ) 112.972 119.249 -6.277 0.600 50.000 ( 81 HN | 81 N | 81 CA ) 111.963 119.237 -7.274 0.806 50.000 ( 91 CA | 91 CB | 91 HB ) 102.815 108.278 -5.463 0.454 50.000 ( 101 N | 101 CA | 101 C ) 106.064 111.140 -5.075 1.962 250.000 ( 101 CA | 101 CB | 101 CG ) 119.379 114.059 5.320 2.155 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 16 RMS deviation= 1.059 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.05854 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 16.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 10 CA | 10 C | 11 N | 11 CA ) 173.951 180.000 6.049 1.115 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) 174.097 180.000 5.903 1.062 100.000 0 ( 25 CA | 25 C | 26 N | 26 CA ) 172.236 180.000 7.764 1.836 100.000 0 ( 41 CA | 41 C | 42 N | 42 CA ) -173.555 180.000 -6.445 1.265 100.000 0 ( 42 CA | 42 C | 43 N | 43 CA ) 171.533 180.000 8.467 2.184 100.000 0 ( 43 CA | 43 C | 44 N | 44 CA ) -174.440 180.000 -5.560 0.942 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) 170.435 180.000 9.565 2.787 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) 174.457 180.000 5.543 0.936 100.000 0 ( 64 CA | 64 C | 65 N | 65 CA ) -171.278 180.000 -8.722 2.318 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) -171.388 180.000 -8.612 2.259 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) 174.318 180.000 5.682 0.983 100.000 0 ( 78 CA | 78 C | 79 N | 79 CA ) 172.292 180.000 7.708 1.810 100.000 0 ( 82 CA | 82 C | 83 N | 83 CA ) -173.818 180.000 -6.182 1.164 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 13 RMS deviation= 1.312 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.31198 (real) X-PLOR> evaluate ($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 4928 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1586 atoms have been selected out of 4928 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 162150 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3673.402 grad(E)=3.023 E(BOND)=51.694 E(ANGL)=167.719 | | E(DIHE)=446.266 E(IMPR)=51.608 E(VDW )=-396.803 E(ELEC)=-4020.135 | | E(HARM)=0.000 E(CDIH)=3.553 E(NCS )=0.000 E(NOE )=22.695 | | 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 | ------------------------------------------------------------------------------- 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 4928 ASSFIL: file /u/lytle/at3g01050/valid/c168c2/refined_input/refined_5.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= 4928 current= 0 HEAP: maximum use= 2508047 current use= 822672 X-PLOR: total CPU time= 930.5500 s X-PLOR: entry time at 02:08:05 12-Jan-04 X-PLOR: exit time at 02:23:38 12-Jan-04