XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 12-Jan-04 08:09:45 X-PLOR>remarks Solvent refinement protocol from ARIA1.2 (Nilges and Linge), modified for XPLOR-NIH X-PLOR>remarks Site the following references: X-PLOR> X-PLOR>set message on echo on end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*====================== SET FILENAMES AND VARIABLES =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>{* type of non-bonded parameters *} X-PLOR>{* choice: "PROLSQ" "PARMALLH6" "PARALLHDG" "OPLSX" *} X-PLOR>{* The water refinement uses the OPLSX parameters *} X-PLOR> X-PLOR>evaluate ( $par_nonbonded = "OPLSX" ) EVALUATE: symbol $PAR_NONBONDED set to "OPLSX" (string) X-PLOR> X-PLOR>{* parameter file(s) *} X-PLOR>evaluate ( $par.1 = "TOPPAR:parallhdg5.3.pro" ) EVALUATE: symbol $PAR.1 set to "TOPPAR:parallhdg5.3.pro" (string) X-PLOR>evaluate ( $par.2 = "TOPPAR:parallhdg5.3.sol" ) EVALUATE: symbol $PAR.2 set to "TOPPAR:parallhdg5.3.sol" (string) X-PLOR>evaluate ( $par.3 = "" ) EVALUATE: symbol $PAR.3 set to "" (string) X-PLOR>evaluate ( $par.4 = "" ) EVALUATE: symbol $PAR.4 set to "" (string) X-PLOR>evaluate ( $par.5 = "" ) EVALUATE: symbol $PAR.5 set to "" (string) X-PLOR> X-PLOR>{* solvent topology file *} X-PLOR>evaluate ( $solvent_topology = "TOPPAR:topallhdg5.3.sol" ) EVALUATE: symbol $SOLVENT_TOPOLOGY set to "TOPPAR:topallhdg5.3.sol" (string) X-PLOR> X-PLOR>{* structure file(s) *} X-PLOR>evaluate ( $struct.1 = "STRUCTURES:1xxx.psf" ) EVALUATE: symbol $STRUCT.1 set to "STRUCTURES:1xxx.psf" (string) X-PLOR>evaluate ( $struct.2 = "" ) EVALUATE: symbol $STRUCT.2 set to "" (string) X-PLOR>evaluate ( $struct.3 = "" ) EVALUATE: symbol $STRUCT.3 set to "" (string) X-PLOR>evaluate ( $struct.4 = "" ) EVALUATE: symbol $STRUCT.4 set to "" (string) X-PLOR>evaluate ( $struct.5 = "" ) EVALUATE: symbol $STRUCT.5 set to "" (string) X-PLOR> X-PLOR>{* input coordinate file(s) *} X-PLOR>evaluate ( $pdb.in.file.1 = "INPUTCOORDINATES:analyzed_3.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_3.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_3.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_3.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/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_3.pd" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 2697.86 COOR>REMARK E-NOE_restraints: 13.1693 COOR>REMARK E-CDIH_restraints: 0.319958 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.527386E-02 COOR>REMARK RMS-CDIH_restraints: 0.207479 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 1 10 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 08:18:35 created by user: COOR>ATOM 1 HA GLU 1 1.380 -0.231 -2.043 1.00 0.00 COOR>ATOM 2 CB GLU 1 2.692 1.373 -1.513 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 9.712000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -41.368000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 3.242000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -29.676000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 4.309000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -23.328000 X-PLOR>evaluate ($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= 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= 1649(MAXA= 36000) NBOND= 1640(MAXB= 36000) NTHETA= 2946(MAXT= 36000) NGRP= 124(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= 2297(MAXA= 36000) NBOND= 2072(MAXB= 36000) NTHETA= 3162(MAXT= 36000) NGRP= 340(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= 1649(MAXA= 36000) NBOND= 1640(MAXB= 36000) NTHETA= 2946(MAXT= 36000) NGRP= 124(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= 2297(MAXA= 36000) NBOND= 2072(MAXB= 36000) NTHETA= 3162(MAXT= 36000) NGRP= 340(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= 1745(MAXA= 36000) NBOND= 1704(MAXB= 36000) NTHETA= 2978(MAXT= 36000) NGRP= 156(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= 2393(MAXA= 36000) NBOND= 2136(MAXB= 36000) NTHETA= 3194(MAXT= 36000) NGRP= 372(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= 1973(MAXA= 36000) NBOND= 1856(MAXB= 36000) NTHETA= 3054(MAXT= 36000) NGRP= 232(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1988(MAXA= 36000) NBOND= 1866(MAXB= 36000) NTHETA= 3059(MAXT= 36000) NGRP= 237(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= 2636(MAXA= 36000) NBOND= 2298(MAXB= 36000) NTHETA= 3275(MAXT= 36000) NGRP= 453(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= 1997(MAXA= 36000) NBOND= 1872(MAXB= 36000) NTHETA= 3062(MAXT= 36000) NGRP= 240(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= 2645(MAXA= 36000) NBOND= 2304(MAXB= 36000) NTHETA= 3278(MAXT= 36000) NGRP= 456(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= 2096(MAXA= 36000) NBOND= 1938(MAXB= 36000) NTHETA= 3095(MAXT= 36000) NGRP= 273(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= 2744(MAXA= 36000) NBOND= 2370(MAXB= 36000) NTHETA= 3311(MAXT= 36000) NGRP= 489(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= 2105(MAXA= 36000) NBOND= 1944(MAXB= 36000) NTHETA= 3098(MAXT= 36000) NGRP= 276(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= 2753(MAXA= 36000) NBOND= 2376(MAXB= 36000) NTHETA= 3314(MAXT= 36000) NGRP= 492(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2198(MAXA= 36000) NBOND= 2006(MAXB= 36000) NTHETA= 3129(MAXT= 36000) NGRP= 307(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2846(MAXA= 36000) NBOND= 2438(MAXB= 36000) NTHETA= 3345(MAXT= 36000) NGRP= 523(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2390(MAXA= 36000) NBOND= 2134(MAXB= 36000) NTHETA= 3193(MAXT= 36000) NGRP= 371(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3038(MAXA= 36000) NBOND= 2566(MAXB= 36000) NTHETA= 3409(MAXT= 36000) NGRP= 587(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2405(MAXA= 36000) NBOND= 2144(MAXB= 36000) NTHETA= 3198(MAXT= 36000) NGRP= 376(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3053(MAXA= 36000) NBOND= 2576(MAXB= 36000) NTHETA= 3414(MAXT= 36000) NGRP= 592(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= 2585(MAXA= 36000) NBOND= 2264(MAXB= 36000) NTHETA= 3258(MAXT= 36000) NGRP= 436(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= 3233(MAXA= 36000) NBOND= 2696(MAXB= 36000) NTHETA= 3474(MAXT= 36000) NGRP= 652(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= 2654(MAXA= 36000) NBOND= 2310(MAXB= 36000) NTHETA= 3281(MAXT= 36000) NGRP= 459(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= 3302(MAXA= 36000) NBOND= 2742(MAXB= 36000) NTHETA= 3497(MAXT= 36000) NGRP= 675(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= 2810(MAXA= 36000) NBOND= 2414(MAXB= 36000) NTHETA= 3333(MAXT= 36000) NGRP= 511(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= 3458(MAXA= 36000) NBOND= 2846(MAXB= 36000) NTHETA= 3549(MAXT= 36000) NGRP= 727(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= 2882(MAXA= 36000) NBOND= 2462(MAXB= 36000) NTHETA= 3357(MAXT= 36000) NGRP= 535(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= 3530(MAXA= 36000) NBOND= 2894(MAXB= 36000) NTHETA= 3573(MAXT= 36000) NGRP= 751(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= 3080(MAXA= 36000) NBOND= 2594(MAXB= 36000) NTHETA= 3423(MAXT= 36000) NGRP= 601(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= 3728(MAXA= 36000) NBOND= 3026(MAXB= 36000) NTHETA= 3639(MAXT= 36000) NGRP= 817(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= 3122(MAXA= 36000) NBOND= 2622(MAXB= 36000) NTHETA= 3437(MAXT= 36000) NGRP= 615(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= 3770(MAXA= 36000) NBOND= 3054(MAXB= 36000) NTHETA= 3653(MAXT= 36000) NGRP= 831(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= 3266(MAXA= 36000) NBOND= 2718(MAXB= 36000) NTHETA= 3485(MAXT= 36000) NGRP= 663(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= 3914(MAXA= 36000) NBOND= 3150(MAXB= 36000) NTHETA= 3701(MAXT= 36000) NGRP= 879(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= 3461(MAXA= 36000) NBOND= 2848(MAXB= 36000) NTHETA= 3550(MAXT= 36000) NGRP= 728(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= 4109(MAXA= 36000) NBOND= 3280(MAXB= 36000) NTHETA= 3766(MAXT= 36000) NGRP= 944(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= 3503(MAXA= 36000) NBOND= 2876(MAXB= 36000) NTHETA= 3564(MAXT= 36000) NGRP= 742(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= 4151(MAXA= 36000) NBOND= 3308(MAXB= 36000) NTHETA= 3780(MAXT= 36000) NGRP= 958(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= 3689(MAXA= 36000) NBOND= 3000(MAXB= 36000) NTHETA= 3626(MAXT= 36000) NGRP= 804(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= 4337(MAXA= 36000) NBOND= 3432(MAXB= 36000) NTHETA= 3842(MAXT= 36000) NGRP= 1020(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= 3743(MAXA= 36000) NBOND= 3036(MAXB= 36000) NTHETA= 3644(MAXT= 36000) NGRP= 822(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= 4391(MAXA= 36000) NBOND= 3468(MAXB= 36000) NTHETA= 3860(MAXT= 36000) NGRP= 1038(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= 3875(MAXA= 36000) NBOND= 3124(MAXB= 36000) NTHETA= 3688(MAXT= 36000) NGRP= 866(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= 4523(MAXA= 36000) NBOND= 3556(MAXB= 36000) NTHETA= 3904(MAXT= 36000) NGRP= 1082(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3935(MAXA= 36000) NBOND= 3164(MAXB= 36000) NTHETA= 3708(MAXT= 36000) NGRP= 886(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= 4583(MAXA= 36000) NBOND= 3596(MAXB= 36000) NTHETA= 3924(MAXT= 36000) NGRP= 1102(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= 4145(MAXA= 36000) NBOND= 3304(MAXB= 36000) NTHETA= 3778(MAXT= 36000) NGRP= 956(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= 4793(MAXA= 36000) NBOND= 3736(MAXB= 36000) NTHETA= 3994(MAXT= 36000) NGRP= 1172(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= 4172(MAXA= 36000) NBOND= 3322(MAXB= 36000) NTHETA= 3787(MAXT= 36000) NGRP= 965(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= 4820(MAXA= 36000) NBOND= 3754(MAXB= 36000) NTHETA= 4003(MAXT= 36000) NGRP= 1181(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= 4256(MAXA= 36000) NBOND= 3378(MAXB= 36000) NTHETA= 3815(MAXT= 36000) NGRP= 993(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= 4904(MAXA= 36000) NBOND= 3810(MAXB= 36000) NTHETA= 4031(MAXT= 36000) NGRP= 1209(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= 4367(MAXA= 36000) NBOND= 3452(MAXB= 36000) NTHETA= 3852(MAXT= 36000) NGRP= 1030(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= 5015(MAXA= 36000) NBOND= 3884(MAXB= 36000) NTHETA= 4068(MAXT= 36000) NGRP= 1246(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= 4424(MAXA= 36000) NBOND= 3490(MAXB= 36000) NTHETA= 3871(MAXT= 36000) NGRP= 1049(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= 5072(MAXA= 36000) NBOND= 3922(MAXB= 36000) NTHETA= 4087(MAXT= 36000) NGRP= 1265(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= 4601(MAXA= 36000) NBOND= 3608(MAXB= 36000) NTHETA= 3930(MAXT= 36000) NGRP= 1108(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= 5249(MAXA= 36000) NBOND= 4040(MAXB= 36000) NTHETA= 4146(MAXT= 36000) NGRP= 1324(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= 4661(MAXA= 36000) NBOND= 3648(MAXB= 36000) NTHETA= 3950(MAXT= 36000) NGRP= 1128(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= 5309(MAXA= 36000) NBOND= 4080(MAXB= 36000) NTHETA= 4166(MAXT= 36000) NGRP= 1344(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= 4661(MAXA= 36000) NBOND= 3648(MAXB= 36000) NTHETA= 3950(MAXT= 36000) NGRP= 1128(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= 5309(MAXA= 36000) NBOND= 4080(MAXB= 36000) NTHETA= 4166(MAXT= 36000) NGRP= 1344(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= 4742(MAXA= 36000) NBOND= 3702(MAXB= 36000) NTHETA= 3977(MAXT= 36000) NGRP= 1155(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= 5390(MAXA= 36000) NBOND= 4134(MAXB= 36000) NTHETA= 4193(MAXT= 36000) NGRP= 1371(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= 4748(MAXA= 36000) NBOND= 3706(MAXB= 36000) NTHETA= 3979(MAXT= 36000) NGRP= 1157(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= 4748(MAXA= 36000) NBOND= 3706(MAXB= 36000) NTHETA= 3979(MAXT= 36000) NGRP= 1157(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 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 3 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN: 2 atoms have been selected out of 4748 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 4748 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -112 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -102 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 134 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -137 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -107 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -25 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 84 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 14 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -102 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 146 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -139 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 155 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -124 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 139 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -134 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 147 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -105 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -124 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 145 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -28 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -91 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 4 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -74 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 134 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -37 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -46 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -84 30 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 134 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -40 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -75 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -12 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -105 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 161 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -28 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -117 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -105 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 125 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -110 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 136 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -122 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -118 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 140 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -93 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 126 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -32 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -95 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 154 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -103 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 162 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -92 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -18 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -91 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 149 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4748 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 4748 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -106 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -104 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -110 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -109 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 131 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -103 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -122 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 135 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -117 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -104 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 116 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -114 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 125 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4748 force-constant= 1 -82 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4748 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4748 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3162 atoms have been selected out of 4748 SELRPN: 3162 atoms have been selected out of 4748 SELRPN: 3162 atoms have been selected out of 4748 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4748 SELRPN: 1586 atoms have been selected out of 4748 SELRPN: 1586 atoms have been selected out of 4748 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 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 4748 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9486 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12157 exclusions, 4145 interactions(1-4) and 8012 GB exclusions NBONDS: found 457057 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8741.066 grad(E)=19.219 E(BOND)=448.709 E(ANGL)=128.047 | | E(DIHE)=737.474 E(IMPR)=33.509 E(VDW )=895.965 E(ELEC)=-10998.259 | | E(HARM)=0.000 E(CDIH)=0.320 E(NCS )=0.000 E(NOE )=13.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8828.210 grad(E)=18.261 E(BOND)=453.843 E(ANGL)=135.703 | | E(DIHE)=737.474 E(IMPR)=33.509 E(VDW )=887.553 E(ELEC)=-11089.781 | | E(HARM)=0.000 E(CDIH)=0.320 E(NCS )=0.000 E(NOE )=13.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8936.392 grad(E)=17.973 E(BOND)=528.148 E(ANGL)=243.729 | | E(DIHE)=737.474 E(IMPR)=33.509 E(VDW )=864.144 E(ELEC)=-11356.886 | | E(HARM)=0.000 E(CDIH)=0.320 E(NCS )=0.000 E(NOE )=13.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-9077.241 grad(E)=17.328 E(BOND)=633.224 E(ANGL)=178.451 | | E(DIHE)=737.474 E(IMPR)=33.509 E(VDW )=846.394 E(ELEC)=-11519.783 | | E(HARM)=0.000 E(CDIH)=0.320 E(NCS )=0.000 E(NOE )=13.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-9140.740 grad(E)=17.501 E(BOND)=836.235 E(ANGL)=136.425 | | E(DIHE)=737.474 E(IMPR)=33.509 E(VDW )=826.109 E(ELEC)=-11723.981 | | E(HARM)=0.000 E(CDIH)=0.320 E(NCS )=0.000 E(NOE )=13.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9336.386 grad(E)=17.281 E(BOND)=871.555 E(ANGL)=138.227 | | E(DIHE)=737.474 E(IMPR)=33.509 E(VDW )=828.226 E(ELEC)=-11958.867 | | E(HARM)=0.000 E(CDIH)=0.320 E(NCS )=0.000 E(NOE )=13.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9465.751 grad(E)=18.269 E(BOND)=1133.182 E(ANGL)=154.213 | | E(DIHE)=737.474 E(IMPR)=33.509 E(VDW )=843.837 E(ELEC)=-12381.455 | | E(HARM)=0.000 E(CDIH)=0.320 E(NCS )=0.000 E(NOE )=13.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9802.074 grad(E)=19.822 E(BOND)=1006.903 E(ANGL)=204.856 | | E(DIHE)=737.474 E(IMPR)=33.509 E(VDW )=880.643 E(ELEC)=-12678.949 | | E(HARM)=0.000 E(CDIH)=0.320 E(NCS )=0.000 E(NOE )=13.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9802.260 grad(E)=19.956 E(BOND)=1006.698 E(ANGL)=210.310 | | E(DIHE)=737.474 E(IMPR)=33.509 E(VDW )=882.112 E(ELEC)=-12685.854 | | E(HARM)=0.000 E(CDIH)=0.320 E(NCS )=0.000 E(NOE )=13.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-10150.650 grad(E)=18.687 E(BOND)=983.537 E(ANGL)=202.739 | | E(DIHE)=737.474 E(IMPR)=33.509 E(VDW )=918.512 E(ELEC)=-13039.910 | | E(HARM)=0.000 E(CDIH)=0.320 E(NCS )=0.000 E(NOE )=13.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10152.206 grad(E)=18.478 E(BOND)=977.633 E(ANGL)=189.991 | | E(DIHE)=737.474 E(IMPR)=33.509 E(VDW )=914.724 E(ELEC)=-13019.026 | | E(HARM)=0.000 E(CDIH)=0.320 E(NCS )=0.000 E(NOE )=13.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-10275.300 grad(E)=17.758 E(BOND)=771.190 E(ANGL)=171.569 | | E(DIHE)=737.474 E(IMPR)=33.509 E(VDW )=901.503 E(ELEC)=-12904.035 | | E(HARM)=0.000 E(CDIH)=0.320 E(NCS )=0.000 E(NOE )=13.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-10283.835 grad(E)=17.283 E(BOND)=802.189 E(ANGL)=153.175 | | E(DIHE)=737.474 E(IMPR)=33.509 E(VDW )=903.825 E(ELEC)=-12927.495 | | E(HARM)=0.000 E(CDIH)=0.320 E(NCS )=0.000 E(NOE )=13.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-10339.497 grad(E)=17.031 E(BOND)=729.022 E(ANGL)=139.764 | | E(DIHE)=737.474 E(IMPR)=33.509 E(VDW )=900.986 E(ELEC)=-12893.742 | | E(HARM)=0.000 E(CDIH)=0.320 E(NCS )=0.000 E(NOE )=13.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-10359.940 grad(E)=17.259 E(BOND)=671.751 E(ANGL)=142.936 | | E(DIHE)=737.474 E(IMPR)=33.509 E(VDW )=898.344 E(ELEC)=-12857.444 | | E(HARM)=0.000 E(CDIH)=0.320 E(NCS )=0.000 E(NOE )=13.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-10406.256 grad(E)=17.576 E(BOND)=612.948 E(ANGL)=225.691 | | E(DIHE)=737.474 E(IMPR)=33.509 E(VDW )=883.457 E(ELEC)=-12912.825 | | E(HARM)=0.000 E(CDIH)=0.320 E(NCS )=0.000 E(NOE )=13.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0002 ----------------------- | Etotal =-10413.335 grad(E)=17.186 E(BOND)=624.954 E(ANGL)=188.219 | | E(DIHE)=737.474 E(IMPR)=33.509 E(VDW )=887.084 E(ELEC)=-12898.065 | | E(HARM)=0.000 E(CDIH)=0.320 E(NCS )=0.000 E(NOE )=13.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10488.210 grad(E)=17.109 E(BOND)=592.647 E(ANGL)=186.491 | | E(DIHE)=737.474 E(IMPR)=33.509 E(VDW )=882.609 E(ELEC)=-12934.430 | | E(HARM)=0.000 E(CDIH)=0.320 E(NCS )=0.000 E(NOE )=13.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0015 ----------------------- | Etotal =-10585.938 grad(E)=17.809 E(BOND)=600.117 E(ANGL)=193.777 | | E(DIHE)=737.474 E(IMPR)=33.509 E(VDW )=880.277 E(ELEC)=-13044.581 | | E(HARM)=0.000 E(CDIH)=0.320 E(NCS )=0.000 E(NOE )=13.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10767.076 grad(E)=18.200 E(BOND)=740.239 E(ANGL)=178.078 | | E(DIHE)=737.474 E(IMPR)=33.509 E(VDW )=864.330 E(ELEC)=-13334.195 | | E(HARM)=0.000 E(CDIH)=0.320 E(NCS )=0.000 E(NOE )=13.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-10767.270 grad(E)=18.266 E(BOND)=747.885 E(ANGL)=180.147 | | E(DIHE)=737.474 E(IMPR)=33.509 E(VDW )=864.290 E(ELEC)=-13344.065 | | E(HARM)=0.000 E(CDIH)=0.320 E(NCS )=0.000 E(NOE )=13.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 457347 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-10863.119 grad(E)=17.744 E(BOND)=961.088 E(ANGL)=168.128 | | E(DIHE)=737.474 E(IMPR)=33.509 E(VDW )=839.116 E(ELEC)=-13615.924 | | E(HARM)=0.000 E(CDIH)=0.320 E(NCS )=0.000 E(NOE )=13.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-10889.615 grad(E)=17.097 E(BOND)=868.073 E(ANGL)=142.015 | | E(DIHE)=737.474 E(IMPR)=33.509 E(VDW )=845.345 E(ELEC)=-13529.521 | | E(HARM)=0.000 E(CDIH)=0.320 E(NCS )=0.000 E(NOE )=13.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10927.040 grad(E)=16.956 E(BOND)=821.510 E(ANGL)=142.386 | | E(DIHE)=737.474 E(IMPR)=33.509 E(VDW )=842.262 E(ELEC)=-13517.671 | | E(HARM)=0.000 E(CDIH)=0.320 E(NCS )=0.000 E(NOE )=13.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-10945.941 grad(E)=17.113 E(BOND)=782.929 E(ANGL)=149.781 | | E(DIHE)=737.474 E(IMPR)=33.509 E(VDW )=838.358 E(ELEC)=-13501.482 | | E(HARM)=0.000 E(CDIH)=0.320 E(NCS )=0.000 E(NOE )=13.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-10991.685 grad(E)=17.562 E(BOND)=713.096 E(ANGL)=178.522 | | E(DIHE)=737.474 E(IMPR)=33.509 E(VDW )=846.165 E(ELEC)=-13513.941 | | E(HARM)=0.000 E(CDIH)=0.320 E(NCS )=0.000 E(NOE )=13.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-10993.724 grad(E)=17.322 E(BOND)=722.642 E(ANGL)=166.344 | | E(DIHE)=737.474 E(IMPR)=33.509 E(VDW )=844.585 E(ELEC)=-13511.767 | | E(HARM)=0.000 E(CDIH)=0.320 E(NCS )=0.000 E(NOE )=13.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-11064.343 grad(E)=17.241 E(BOND)=689.570 E(ANGL)=171.617 | | E(DIHE)=737.474 E(IMPR)=33.509 E(VDW )=863.242 E(ELEC)=-13573.244 | | E(HARM)=0.000 E(CDIH)=0.320 E(NCS )=0.000 E(NOE )=13.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-11083.936 grad(E)=17.560 E(BOND)=687.606 E(ANGL)=190.278 | | E(DIHE)=737.474 E(IMPR)=33.509 E(VDW )=886.233 E(ELEC)=-13632.526 | | E(HARM)=0.000 E(CDIH)=0.320 E(NCS )=0.000 E(NOE )=13.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-11118.271 grad(E)=17.928 E(BOND)=674.124 E(ANGL)=180.012 | | E(DIHE)=737.474 E(IMPR)=33.509 E(VDW )=905.620 E(ELEC)=-13662.499 | | E(HARM)=0.000 E(CDIH)=0.320 E(NCS )=0.000 E(NOE )=13.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-11139.376 grad(E)=17.095 E(BOND)=674.619 E(ANGL)=154.900 | | E(DIHE)=737.474 E(IMPR)=33.509 E(VDW )=897.517 E(ELEC)=-13650.885 | | E(HARM)=0.000 E(CDIH)=0.320 E(NCS )=0.000 E(NOE )=13.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-11180.187 grad(E)=16.970 E(BOND)=686.077 E(ANGL)=150.099 | | E(DIHE)=737.474 E(IMPR)=33.509 E(VDW )=903.356 E(ELEC)=-13704.192 | | E(HARM)=0.000 E(CDIH)=0.320 E(NCS )=0.000 E(NOE )=13.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0012 ----------------------- | Etotal =-11235.925 grad(E)=17.388 E(BOND)=784.510 E(ANGL)=163.272 | | E(DIHE)=737.474 E(IMPR)=33.509 E(VDW )=930.941 E(ELEC)=-13899.122 | | E(HARM)=0.000 E(CDIH)=0.320 E(NCS )=0.000 E(NOE )=13.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0009 ----------------------- | Etotal =-11248.178 grad(E)=18.148 E(BOND)=964.234 E(ANGL)=193.499 | | E(DIHE)=737.474 E(IMPR)=33.509 E(VDW )=998.974 E(ELEC)=-14189.358 | | E(HARM)=0.000 E(CDIH)=0.320 E(NCS )=0.000 E(NOE )=13.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0004 ----------------------- | Etotal =-11291.008 grad(E)=17.211 E(BOND)=859.350 E(ANGL)=155.893 | | E(DIHE)=737.474 E(IMPR)=33.509 E(VDW )=962.711 E(ELEC)=-14053.434 | | E(HARM)=0.000 E(CDIH)=0.320 E(NCS )=0.000 E(NOE )=13.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-11354.199 grad(E)=17.081 E(BOND)=781.957 E(ANGL)=145.344 | | E(DIHE)=737.474 E(IMPR)=33.509 E(VDW )=980.991 E(ELEC)=-14046.962 | | E(HARM)=0.000 E(CDIH)=0.320 E(NCS )=0.000 E(NOE )=13.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-11362.824 grad(E)=17.358 E(BOND)=753.569 E(ANGL)=151.300 | | E(DIHE)=737.474 E(IMPR)=33.509 E(VDW )=991.376 E(ELEC)=-14043.541 | | E(HARM)=0.000 E(CDIH)=0.320 E(NCS )=0.000 E(NOE )=13.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 457778 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-11427.195 grad(E)=17.243 E(BOND)=707.472 E(ANGL)=167.276 | | E(DIHE)=737.474 E(IMPR)=33.509 E(VDW )=1022.129 E(ELEC)=-14108.545 | | E(HARM)=0.000 E(CDIH)=0.320 E(NCS )=0.000 E(NOE )=13.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-11428.677 grad(E)=17.126 E(BOND)=709.370 E(ANGL)=159.842 | | E(DIHE)=737.474 E(IMPR)=33.509 E(VDW )=1017.761 E(ELEC)=-14100.124 | | E(HARM)=0.000 E(CDIH)=0.320 E(NCS )=0.000 E(NOE )=13.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-11477.065 grad(E)=16.984 E(BOND)=655.566 E(ANGL)=162.931 | | E(DIHE)=737.474 E(IMPR)=33.509 E(VDW )=1005.310 E(ELEC)=-14085.344 | | E(HARM)=0.000 E(CDIH)=0.320 E(NCS )=0.000 E(NOE )=13.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4748 X-PLOR> vector do (refx=x) (all) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (refy=y) (all) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (refz=z) (all) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1833 atoms have been selected out of 4748 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4748 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4748 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4748 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4748 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4748 SELRPN: 0 atoms have been selected out of 4748 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14244 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12157 exclusions, 4145 interactions(1-4) and 8012 GB exclusions NBONDS: found 457773 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 =-11477.065 grad(E)=16.984 E(BOND)=655.566 E(ANGL)=162.931 | | E(DIHE)=737.474 E(IMPR)=33.509 E(VDW )=1005.310 E(ELEC)=-14085.344 | | E(HARM)=0.000 E(CDIH)=0.320 E(NCS )=0.000 E(NOE )=13.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11493.884 grad(E)=16.654 E(BOND)=641.066 E(ANGL)=162.200 | | E(DIHE)=737.413 E(IMPR)=33.391 E(VDW )=1004.408 E(ELEC)=-14085.820 | | E(HARM)=0.000 E(CDIH)=0.314 E(NCS )=0.000 E(NOE )=13.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11630.353 grad(E)=13.742 E(BOND)=524.746 E(ANGL)=156.210 | | E(DIHE)=736.857 E(IMPR)=32.343 E(VDW )=996.371 E(ELEC)=-14090.105 | | E(HARM)=0.044 E(CDIH)=0.268 E(NCS )=0.000 E(NOE )=12.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-11913.797 grad(E)=7.014 E(BOND)=317.315 E(ANGL)=142.171 | | E(DIHE)=734.227 E(IMPR)=27.852 E(VDW )=961.272 E(ELEC)=-14109.889 | | E(HARM)=1.152 E(CDIH)=0.217 E(NCS )=0.000 E(NOE )=11.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-12026.490 grad(E)=4.559 E(BOND)=272.709 E(ANGL)=139.344 | | E(DIHE)=733.228 E(IMPR)=22.377 E(VDW )=932.517 E(ELEC)=-14139.347 | | E(HARM)=1.518 E(CDIH)=0.290 E(NCS )=0.000 E(NOE )=10.873 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0002 ----------------------- | Etotal =-12065.652 grad(E)=5.980 E(BOND)=292.910 E(ANGL)=143.038 | | E(DIHE)=732.199 E(IMPR)=18.083 E(VDW )=905.131 E(ELEC)=-14169.797 | | E(HARM)=2.402 E(CDIH)=0.497 E(NCS )=0.000 E(NOE )=9.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-12129.642 grad(E)=5.267 E(BOND)=317.484 E(ANGL)=123.483 | | E(DIHE)=729.709 E(IMPR)=88.757 E(VDW )=849.409 E(ELEC)=-14252.209 | | E(HARM)=5.070 E(CDIH)=0.995 E(NCS )=0.000 E(NOE )=7.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 457838 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 8 ------ stepsize= 0.0039 ----------------------- | Etotal =-5219.076 grad(E)=71.136 E(BOND)=6738.529 E(ANGL)=1240.889 | | E(DIHE)=707.859 E(IMPR)=176.313 E(VDW )=689.808 E(ELEC)=-14994.397 | | E(HARM)=133.426 E(CDIH)=87.121 E(NCS )=0.000 E(NOE )=1.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 457763 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 9 ------ stepsize= 0.0004 ----------------------- | Etotal =-12268.908 grad(E)=3.950 E(BOND)=323.329 E(ANGL)=120.298 | | E(DIHE)=726.460 E(IMPR)=71.864 E(VDW )=796.534 E(ELEC)=-14324.793 | | E(HARM)=9.674 E(CDIH)=1.856 E(NCS )=0.000 E(NOE )=5.872 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0003 ----------------------- | Etotal =-12296.144 grad(E)=5.705 E(BOND)=368.401 E(ANGL)=129.802 | | E(DIHE)=724.322 E(IMPR)=66.960 E(VDW )=766.203 E(ELEC)=-14374.169 | | E(HARM)=14.256 E(CDIH)=3.169 E(NCS )=0.000 E(NOE )=4.914 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0007 ----------------------- | Etotal =-12344.164 grad(E)=9.411 E(BOND)=462.020 E(ANGL)=206.805 | | E(DIHE)=717.562 E(IMPR)=62.741 E(VDW )=685.400 E(ELEC)=-14529.066 | | E(HARM)=39.959 E(CDIH)=7.486 E(NCS )=0.000 E(NOE )=2.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= -0.0003 ----------------------- | Etotal =-12394.099 grad(E)=5.113 E(BOND)=377.609 E(ANGL)=161.850 | | E(DIHE)=720.247 E(IMPR)=62.060 E(VDW )=713.776 E(ELEC)=-14465.294 | | E(HARM)=27.394 E(CDIH)=4.730 E(NCS )=0.000 E(NOE )=3.530 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0004 ----------------------- | Etotal =-12485.813 grad(E)=3.224 E(BOND)=341.888 E(ANGL)=194.091 | | E(DIHE)=716.236 E(IMPR)=63.323 E(VDW )=677.442 E(ELEC)=-14529.408 | | E(HARM)=42.903 E(CDIH)=4.832 E(NCS )=0.000 E(NOE )=2.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-12489.773 grad(E)=3.794 E(BOND)=345.344 E(ANGL)=205.534 | | E(DIHE)=715.256 E(IMPR)=64.344 E(VDW )=669.645 E(ELEC)=-14545.482 | | E(HARM)=47.470 E(CDIH)=5.340 E(NCS )=0.000 E(NOE )=2.777 | | 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= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-12549.976 grad(E)=3.411 E(BOND)=309.106 E(ANGL)=225.568 | | E(DIHE)=712.719 E(IMPR)=66.955 E(VDW )=649.498 E(ELEC)=-14581.867 | | E(HARM)=62.109 E(CDIH)=3.174 E(NCS )=0.000 E(NOE )=2.762 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-12551.063 grad(E)=3.859 E(BOND)=309.507 E(ANGL)=229.869 | | E(DIHE)=712.334 E(IMPR)=67.553 E(VDW )=646.743 E(ELEC)=-14587.418 | | E(HARM)=64.608 E(CDIH)=2.968 E(NCS )=0.000 E(NOE )=2.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 457739 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 17 ------ stepsize= 0.0006 ----------------------- | Etotal =-12595.674 grad(E)=4.666 E(BOND)=295.328 E(ANGL)=253.970 | | E(DIHE)=709.673 E(IMPR)=74.464 E(VDW )=624.975 E(ELEC)=-14647.267 | | E(HARM)=88.530 E(CDIH)=1.737 E(NCS )=0.000 E(NOE )=2.915 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= -0.0001 ----------------------- | Etotal =-12597.733 grad(E)=3.963 E(BOND)=291.162 E(ANGL)=247.935 | | E(DIHE)=710.127 E(IMPR)=73.097 E(VDW )=628.264 E(ELEC)=-14637.006 | | E(HARM)=84.001 E(CDIH)=1.812 E(NCS )=0.000 E(NOE )=2.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0004 ----------------------- | Etotal =-12656.185 grad(E)=2.932 E(BOND)=273.787 E(ANGL)=240.599 | | E(DIHE)=708.469 E(IMPR)=74.981 E(VDW )=616.415 E(ELEC)=-14673.363 | | E(HARM)=98.624 E(CDIH)=1.171 E(NCS )=0.000 E(NOE )=3.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0002 ----------------------- | Etotal =-12660.694 grad(E)=3.740 E(BOND)=279.052 E(ANGL)=241.188 | | E(DIHE)=707.884 E(IMPR)=75.852 E(VDW )=612.707 E(ELEC)=-14686.413 | | E(HARM)=104.511 E(CDIH)=1.279 E(NCS )=0.000 E(NOE )=3.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-12726.777 grad(E)=3.340 E(BOND)=274.189 E(ANGL)=235.182 | | E(DIHE)=706.435 E(IMPR)=77.385 E(VDW )=606.250 E(ELEC)=-14755.540 | | E(HARM)=124.615 E(CDIH)=0.886 E(NCS )=0.000 E(NOE )=3.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-12728.611 grad(E)=3.960 E(BOND)=280.532 E(ANGL)=236.720 | | E(DIHE)=706.178 E(IMPR)=77.818 E(VDW )=605.412 E(ELEC)=-14769.134 | | E(HARM)=129.061 E(CDIH)=0.848 E(NCS )=0.000 E(NOE )=3.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-12785.797 grad(E)=4.724 E(BOND)=320.456 E(ANGL)=204.685 | | E(DIHE)=707.005 E(IMPR)=72.055 E(VDW )=606.895 E(ELEC)=-14844.637 | | E(HARM)=141.318 E(CDIH)=1.796 E(NCS )=0.000 E(NOE )=4.629 | | 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= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-12787.182 grad(E)=4.059 E(BOND)=308.753 E(ANGL)=206.950 | | E(DIHE)=706.875 E(IMPR)=72.733 E(VDW )=606.497 E(ELEC)=-14834.560 | | E(HARM)=139.473 E(CDIH)=1.574 E(NCS )=0.000 E(NOE )=4.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-12853.498 grad(E)=2.911 E(BOND)=326.782 E(ANGL)=172.696 | | E(DIHE)=708.056 E(IMPR)=68.571 E(VDW )=612.286 E(ELEC)=-14889.386 | | E(HARM)=139.766 E(CDIH)=2.725 E(NCS )=0.000 E(NOE )=5.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-12854.761 grad(E)=3.305 E(BOND)=335.775 E(ANGL)=169.435 | | E(DIHE)=708.263 E(IMPR)=68.106 E(VDW )=613.519 E(ELEC)=-14898.086 | | E(HARM)=140.054 E(CDIH)=3.064 E(NCS )=0.000 E(NOE )=5.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-12900.345 grad(E)=3.245 E(BOND)=341.722 E(ANGL)=153.737 | | E(DIHE)=708.979 E(IMPR)=62.793 E(VDW )=620.445 E(ELEC)=-14936.268 | | E(HARM)=140.788 E(CDIH)=2.079 E(NCS )=0.000 E(NOE )=5.381 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-12900.345 grad(E)=3.235 E(BOND)=341.616 E(ANGL)=153.753 | | E(DIHE)=708.977 E(IMPR)=62.805 E(VDW )=620.422 E(ELEC)=-14936.162 | | E(HARM)=140.783 E(CDIH)=2.081 E(NCS )=0.000 E(NOE )=5.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-12940.867 grad(E)=3.103 E(BOND)=321.767 E(ANGL)=148.111 | | E(DIHE)=708.996 E(IMPR)=58.933 E(VDW )=626.019 E(ELEC)=-14960.716 | | E(HARM)=149.668 E(CDIH)=0.775 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-12941.085 grad(E)=2.888 E(BOND)=320.917 E(ANGL)=147.950 | | E(DIHE)=708.992 E(IMPR)=59.167 E(VDW )=625.568 E(ELEC)=-14959.046 | | E(HARM)=148.994 E(CDIH)=0.815 E(NCS )=0.000 E(NOE )=5.559 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-12977.319 grad(E)=2.508 E(BOND)=288.845 E(ANGL)=149.221 | | E(DIHE)=707.937 E(IMPR)=58.884 E(VDW )=629.470 E(ELEC)=-14977.494 | | E(HARM)=159.806 E(CDIH)=0.352 E(NCS )=0.000 E(NOE )=5.661 | | 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= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-12977.859 grad(E)=2.827 E(BOND)=287.899 E(ANGL)=150.078 | | E(DIHE)=707.795 E(IMPR)=58.879 E(VDW )=630.103 E(ELEC)=-14980.047 | | E(HARM)=161.418 E(CDIH)=0.331 E(NCS )=0.000 E(NOE )=5.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-13010.787 grad(E)=3.342 E(BOND)=276.299 E(ANGL)=160.553 | | E(DIHE)=705.919 E(IMPR)=58.566 E(VDW )=634.794 E(ELEC)=-15029.121 | | E(HARM)=176.164 E(CDIH)=0.480 E(NCS )=0.000 E(NOE )=5.559 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-13010.953 grad(E)=3.114 E(BOND)=275.256 E(ANGL)=159.481 | | E(DIHE)=706.041 E(IMPR)=58.564 E(VDW )=634.439 E(ELEC)=-15025.877 | | E(HARM)=175.128 E(CDIH)=0.454 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-13052.848 grad(E)=2.522 E(BOND)=272.078 E(ANGL)=166.724 | | E(DIHE)=703.586 E(IMPR)=60.740 E(VDW )=637.079 E(ELEC)=-15091.886 | | E(HARM)=192.786 E(CDIH)=0.761 E(NCS )=0.000 E(NOE )=5.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0002 ----------------------- | Etotal =-13056.155 grad(E)=3.259 E(BOND)=278.953 E(ANGL)=172.331 | | E(DIHE)=702.696 E(IMPR)=61.747 E(VDW )=638.446 E(ELEC)=-15116.457 | | E(HARM)=199.862 E(CDIH)=1.030 E(NCS )=0.000 E(NOE )=5.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 458045 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-13101.132 grad(E)=3.018 E(BOND)=297.595 E(ANGL)=189.531 | | E(DIHE)=698.804 E(IMPR)=63.732 E(VDW )=641.094 E(ELEC)=-15228.453 | | E(HARM)=229.976 E(CDIH)=1.514 E(NCS )=0.000 E(NOE )=5.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-13101.133 grad(E)=3.005 E(BOND)=297.387 E(ANGL)=189.429 | | E(DIHE)=698.819 E(IMPR)=63.722 E(VDW )=641.077 E(ELEC)=-15227.995 | | E(HARM)=229.845 E(CDIH)=1.509 E(NCS )=0.000 E(NOE )=5.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-13132.614 grad(E)=3.254 E(BOND)=333.445 E(ANGL)=203.734 | | E(DIHE)=695.243 E(IMPR)=66.924 E(VDW )=647.078 E(ELEC)=-15345.936 | | E(HARM)=260.460 E(CDIH)=1.252 E(NCS )=0.000 E(NOE )=5.186 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-13133.656 grad(E)=2.721 E(BOND)=323.481 E(ANGL)=200.674 | | E(DIHE)=695.776 E(IMPR)=66.393 E(VDW )=645.999 E(ELEC)=-15327.962 | | E(HARM)=255.594 E(CDIH)=1.238 E(NCS )=0.000 E(NOE )=5.151 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14244 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13389.249 grad(E)=2.769 E(BOND)=323.481 E(ANGL)=200.674 | | E(DIHE)=695.776 E(IMPR)=66.393 E(VDW )=645.999 E(ELEC)=-15327.962 | | E(HARM)=0.000 E(CDIH)=1.238 E(NCS )=0.000 E(NOE )=5.151 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13397.760 grad(E)=2.039 E(BOND)=316.224 E(ANGL)=198.337 | | E(DIHE)=695.760 E(IMPR)=66.182 E(VDW )=645.839 E(ELEC)=-15326.404 | | E(HARM)=0.006 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=5.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13406.036 grad(E)=2.065 E(BOND)=309.570 E(ANGL)=194.002 | | E(DIHE)=695.723 E(IMPR)=65.706 E(VDW )=645.493 E(ELEC)=-15322.732 | | E(HARM)=0.072 E(CDIH)=1.001 E(NCS )=0.000 E(NOE )=5.130 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13420.961 grad(E)=1.564 E(BOND)=301.324 E(ANGL)=187.315 | | E(DIHE)=695.598 E(IMPR)=65.529 E(VDW )=646.074 E(ELEC)=-15322.710 | | E(HARM)=0.172 E(CDIH)=0.613 E(NCS )=0.000 E(NOE )=5.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0005 ----------------------- | Etotal =-13429.263 grad(E)=2.353 E(BOND)=298.988 E(ANGL)=180.296 | | E(DIHE)=695.423 E(IMPR)=65.416 E(VDW )=647.072 E(ELEC)=-15322.681 | | E(HARM)=0.496 E(CDIH)=0.550 E(NCS )=0.000 E(NOE )=5.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-13454.184 grad(E)=2.255 E(BOND)=292.793 E(ANGL)=172.885 | | E(DIHE)=695.070 E(IMPR)=64.787 E(VDW )=649.426 E(ELEC)=-15337.027 | | E(HARM)=1.615 E(CDIH)=0.801 E(NCS )=0.000 E(NOE )=5.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-13454.333 grad(E)=2.436 E(BOND)=293.514 E(ANGL)=172.820 | | E(DIHE)=695.043 E(IMPR)=64.777 E(VDW )=649.654 E(ELEC)=-15338.226 | | E(HARM)=1.747 E(CDIH)=0.835 E(NCS )=0.000 E(NOE )=5.503 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-13476.995 grad(E)=2.486 E(BOND)=294.946 E(ANGL)=172.468 | | E(DIHE)=694.101 E(IMPR)=65.571 E(VDW )=650.157 E(ELEC)=-15365.385 | | E(HARM)=4.093 E(CDIH)=1.093 E(NCS )=0.000 E(NOE )=5.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-13477.198 grad(E)=2.262 E(BOND)=293.310 E(ANGL)=172.015 | | E(DIHE)=694.180 E(IMPR)=65.461 E(VDW )=650.075 E(ELEC)=-15363.045 | | E(HARM)=3.841 E(CDIH)=1.052 E(NCS )=0.000 E(NOE )=5.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-13501.126 grad(E)=2.087 E(BOND)=303.199 E(ANGL)=176.534 | | E(DIHE)=692.893 E(IMPR)=67.054 E(VDW )=651.436 E(ELEC)=-15405.737 | | E(HARM)=6.563 E(CDIH)=0.787 E(NCS )=0.000 E(NOE )=6.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-13502.274 grad(E)=2.585 E(BOND)=309.803 E(ANGL)=178.736 | | E(DIHE)=692.544 E(IMPR)=67.571 E(VDW )=651.933 E(ELEC)=-15417.374 | | E(HARM)=7.474 E(CDIH)=0.820 E(NCS )=0.000 E(NOE )=6.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-13530.889 grad(E)=2.287 E(BOND)=320.979 E(ANGL)=186.224 | | E(DIHE)=690.878 E(IMPR)=70.859 E(VDW )=657.658 E(ELEC)=-15477.744 | | E(HARM)=12.769 E(CDIH)=1.023 E(NCS )=0.000 E(NOE )=6.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-13531.488 grad(E)=2.636 E(BOND)=325.922 E(ANGL)=188.212 | | E(DIHE)=690.599 E(IMPR)=71.471 E(VDW )=658.735 E(ELEC)=-15487.880 | | E(HARM)=13.830 E(CDIH)=1.111 E(NCS )=0.000 E(NOE )=6.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-13558.114 grad(E)=2.850 E(BOND)=332.544 E(ANGL)=195.292 | | E(DIHE)=688.112 E(IMPR)=75.047 E(VDW )=667.784 E(ELEC)=-15547.333 | | E(HARM)=22.814 E(CDIH)=1.052 E(NCS )=0.000 E(NOE )=6.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-13558.331 grad(E)=2.608 E(BOND)=330.171 E(ANGL)=194.307 | | E(DIHE)=688.318 E(IMPR)=74.728 E(VDW )=666.963 E(ELEC)=-15542.389 | | E(HARM)=21.963 E(CDIH)=1.044 E(NCS )=0.000 E(NOE )=6.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-13594.068 grad(E)=2.301 E(BOND)=324.049 E(ANGL)=202.197 | | E(DIHE)=685.791 E(IMPR)=76.706 E(VDW )=676.272 E(ELEC)=-15598.376 | | E(HARM)=32.117 E(CDIH)=0.730 E(NCS )=0.000 E(NOE )=6.446 | | 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= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-13599.486 grad(E)=3.269 E(BOND)=330.286 E(ANGL)=210.079 | | E(DIHE)=684.351 E(IMPR)=77.988 E(VDW )=682.442 E(ELEC)=-15630.898 | | E(HARM)=39.069 E(CDIH)=0.764 E(NCS )=0.000 E(NOE )=6.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 458417 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-13632.824 grad(E)=3.171 E(BOND)=324.015 E(ANGL)=230.877 | | E(DIHE)=680.533 E(IMPR)=81.478 E(VDW )=699.224 E(ELEC)=-15717.519 | | E(HARM)=61.479 E(CDIH)=0.792 E(NCS )=0.000 E(NOE )=6.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= -0.0001 ----------------------- | Etotal =-13634.133 grad(E)=2.636 E(BOND)=320.312 E(ANGL)=226.239 | | E(DIHE)=681.148 E(IMPR)=80.877 E(VDW )=696.121 E(ELEC)=-15703.288 | | E(HARM)=57.416 E(CDIH)=0.742 E(NCS )=0.000 E(NOE )=6.299 | | 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= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-13661.103 grad(E)=2.229 E(BOND)=310.160 E(ANGL)=227.402 | | E(DIHE)=679.315 E(IMPR)=81.250 E(VDW )=702.912 E(ELEC)=-15738.920 | | E(HARM)=69.892 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=6.231 | | 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= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-13662.400 grad(E)=2.722 E(BOND)=312.072 E(ANGL)=228.591 | | E(DIHE)=678.821 E(IMPR)=81.382 E(VDW )=704.965 E(ELEC)=-15748.698 | | E(HARM)=73.575 E(CDIH)=0.668 E(NCS )=0.000 E(NOE )=6.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-13696.764 grad(E)=2.483 E(BOND)=312.297 E(ANGL)=230.652 | | E(DIHE)=676.581 E(IMPR)=81.111 E(VDW )=714.501 E(ELEC)=-15810.462 | | E(HARM)=91.482 E(CDIH)=0.908 E(NCS )=0.000 E(NOE )=6.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-13698.317 grad(E)=3.039 E(BOND)=317.677 E(ANGL)=232.450 | | E(DIHE)=676.001 E(IMPR)=81.112 E(VDW )=717.193 E(ELEC)=-15826.782 | | E(HARM)=96.625 E(CDIH)=1.240 E(NCS )=0.000 E(NOE )=6.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-13741.485 grad(E)=2.566 E(BOND)=317.918 E(ANGL)=230.006 | | E(DIHE)=673.474 E(IMPR)=79.816 E(VDW )=731.031 E(ELEC)=-15903.982 | | E(HARM)=122.072 E(CDIH)=2.026 E(NCS )=0.000 E(NOE )=6.154 | | 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= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-13743.366 grad(E)=3.130 E(BOND)=324.361 E(ANGL)=231.159 | | E(DIHE)=672.835 E(IMPR)=79.645 E(VDW )=734.827 E(ELEC)=-15924.111 | | E(HARM)=129.346 E(CDIH)=2.386 E(NCS )=0.000 E(NOE )=6.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-13778.677 grad(E)=3.408 E(BOND)=328.198 E(ANGL)=225.985 | | E(DIHE)=670.004 E(IMPR)=79.143 E(VDW )=751.785 E(ELEC)=-16009.003 | | E(HARM)=165.649 E(CDIH)=3.110 E(NCS )=0.000 E(NOE )=6.452 | | 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= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-13780.260 grad(E)=2.773 E(BOND)=322.106 E(ANGL)=225.481 | | E(DIHE)=670.483 E(IMPR)=79.086 E(VDW )=748.676 E(ELEC)=-15994.267 | | E(HARM)=158.915 E(CDIH)=2.876 E(NCS )=0.000 E(NOE )=6.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-13810.853 grad(E)=2.419 E(BOND)=333.710 E(ANGL)=225.446 | | E(DIHE)=668.541 E(IMPR)=78.269 E(VDW )=757.634 E(ELEC)=-16064.953 | | E(HARM)=182.930 E(CDIH)=0.895 E(NCS )=0.000 E(NOE )=6.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-13810.943 grad(E)=2.552 E(BOND)=335.544 E(ANGL)=225.709 | | E(DIHE)=668.432 E(IMPR)=78.252 E(VDW )=758.204 E(ELEC)=-16069.031 | | E(HARM)=184.393 E(CDIH)=0.858 E(NCS )=0.000 E(NOE )=6.696 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-13835.651 grad(E)=2.423 E(BOND)=346.584 E(ANGL)=219.963 | | E(DIHE)=667.131 E(IMPR)=77.589 E(VDW )=764.872 E(ELEC)=-16125.093 | | E(HARM)=205.517 E(CDIH)=0.685 E(NCS )=0.000 E(NOE )=7.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-13835.686 grad(E)=2.335 E(BOND)=345.481 E(ANGL)=220.021 | | E(DIHE)=667.177 E(IMPR)=77.602 E(VDW )=764.600 E(ELEC)=-16123.025 | | E(HARM)=204.702 E(CDIH)=0.674 E(NCS )=0.000 E(NOE )=7.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-13856.411 grad(E)=2.150 E(BOND)=343.180 E(ANGL)=214.221 | | E(DIHE)=665.907 E(IMPR)=77.463 E(VDW )=767.992 E(ELEC)=-16153.883 | | E(HARM)=220.464 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=7.569 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-13856.412 grad(E)=2.168 E(BOND)=343.296 E(ANGL)=214.199 | | E(DIHE)=665.896 E(IMPR)=77.463 E(VDW )=768.027 E(ELEC)=-16154.155 | | E(HARM)=220.608 E(CDIH)=0.678 E(NCS )=0.000 E(NOE )=7.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-13875.961 grad(E)=1.974 E(BOND)=334.821 E(ANGL)=215.076 | | E(DIHE)=664.591 E(IMPR)=77.164 E(VDW )=771.960 E(ELEC)=-16181.491 | | E(HARM)=233.140 E(CDIH)=0.723 E(NCS )=0.000 E(NOE )=8.055 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-13876.150 grad(E)=2.167 E(BOND)=335.269 E(ANGL)=215.574 | | E(DIHE)=664.453 E(IMPR)=77.152 E(VDW )=772.441 E(ELEC)=-16184.460 | | E(HARM)=234.560 E(CDIH)=0.745 E(NCS )=0.000 E(NOE )=8.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 459199 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-13894.192 grad(E)=2.219 E(BOND)=320.311 E(ANGL)=217.607 | | E(DIHE)=663.120 E(IMPR)=77.101 E(VDW )=778.391 E(ELEC)=-16207.125 | | E(HARM)=246.967 E(CDIH)=0.933 E(NCS )=0.000 E(NOE )=8.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-13894.313 grad(E)=2.053 E(BOND)=320.396 E(ANGL)=217.141 | | E(DIHE)=663.219 E(IMPR)=77.092 E(VDW )=777.902 E(ELEC)=-16205.409 | | E(HARM)=245.984 E(CDIH)=0.897 E(NCS )=0.000 E(NOE )=8.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-13911.349 grad(E)=1.972 E(BOND)=314.215 E(ANGL)=218.988 | | E(DIHE)=661.765 E(IMPR)=76.968 E(VDW )=780.437 E(ELEC)=-16227.749 | | E(HARM)=254.541 E(CDIH)=0.922 E(NCS )=0.000 E(NOE )=8.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-13911.410 grad(E)=2.086 E(BOND)=314.560 E(ANGL)=219.298 | | E(DIHE)=661.674 E(IMPR)=76.971 E(VDW )=780.627 E(ELEC)=-16229.173 | | E(HARM)=255.116 E(CDIH)=0.943 E(NCS )=0.000 E(NOE )=8.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-13929.236 grad(E)=2.032 E(BOND)=324.004 E(ANGL)=225.800 | | E(DIHE)=659.886 E(IMPR)=77.584 E(VDW )=780.300 E(ELEC)=-16269.383 | | E(HARM)=262.619 E(CDIH)=1.478 E(NCS )=0.000 E(NOE )=8.475 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4748 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4748 atoms have been selected out of 4748 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1833 atoms have been selected out of 4748 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 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= 14244 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.33332 -13.48952 -8.04981 velocity [A/ps] : 0.00714 -0.00998 -0.01347 ang. mom. [amu A/ps] : 86059.00969 77442.61362 -1762.22991 kin. ener. [Kcal/mol] : 0.09426 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.33332 -13.48952 -8.04981 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)=-12817.908 E(kin)=1373.947 temperature=97.080 | | Etotal =-14191.855 grad(E)=2.109 E(BOND)=324.004 E(ANGL)=225.800 | | E(DIHE)=659.886 E(IMPR)=77.584 E(VDW )=780.300 E(ELEC)=-16269.383 | | E(HARM)=0.000 E(CDIH)=1.478 E(NCS )=0.000 E(NOE )=8.475 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 459559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460049 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11531.681 E(kin)=1252.538 temperature=88.501 | | Etotal =-12784.220 grad(E)=15.905 E(BOND)=751.861 E(ANGL)=529.526 | | E(DIHE)=658.192 E(IMPR)=88.728 E(VDW )=738.815 E(ELEC)=-16036.270 | | E(HARM)=471.151 E(CDIH)=2.101 E(NCS )=0.000 E(NOE )=11.676 | | 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)=-12002.334 E(kin)=1208.096 temperature=85.361 | | Etotal =-13210.430 grad(E)=13.188 E(BOND)=595.815 E(ANGL)=433.608 | | E(DIHE)=657.142 E(IMPR)=83.457 E(VDW )=807.506 E(ELEC)=-16158.574 | | E(HARM)=357.966 E(CDIH)=2.159 E(NCS )=0.000 E(NOE )=10.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=405.449 E(kin)=145.349 temperature=10.270 | | Etotal =324.785 grad(E)=2.318 E(BOND)=79.145 E(ANGL)=67.169 | | E(DIHE)=2.828 E(IMPR)=2.610 E(VDW )=36.000 E(ELEC)=92.958 | | E(HARM)=159.547 E(CDIH)=0.930 E(NCS )=0.000 E(NOE )=1.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 460239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460075 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11694.344 E(kin)=1432.906 temperature=101.246 | | Etotal =-13127.249 grad(E)=15.221 E(BOND)=612.883 E(ANGL)=554.102 | | E(DIHE)=649.930 E(IMPR)=103.217 E(VDW )=866.603 E(ELEC)=-16387.705 | | E(HARM)=458.931 E(CDIH)=3.821 E(NCS )=0.000 E(NOE )=10.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11592.469 E(kin)=1448.505 temperature=102.348 | | Etotal =-13040.973 grad(E)=14.356 E(BOND)=632.343 E(ANGL)=503.063 | | E(DIHE)=651.440 E(IMPR)=97.358 E(VDW )=796.881 E(ELEC)=-16220.516 | | E(HARM)=484.361 E(CDIH)=3.346 E(NCS )=0.000 E(NOE )=10.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.620 E(kin)=95.018 temperature=6.714 | | Etotal =109.745 grad(E)=1.472 E(BOND)=68.404 E(ANGL)=49.384 | | E(DIHE)=2.457 E(IMPR)=5.114 E(VDW )=38.785 E(ELEC)=114.668 | | E(HARM)=20.369 E(CDIH)=1.088 E(NCS )=0.000 E(NOE )=1.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11797.401 E(kin)=1328.300 temperature=93.854 | | Etotal =-13125.701 grad(E)=13.772 E(BOND)=614.079 E(ANGL)=468.335 | | E(DIHE)=654.291 E(IMPR)=90.407 E(VDW )=802.194 E(ELEC)=-16189.545 | | E(HARM)=421.164 E(CDIH)=2.752 E(NCS )=0.000 E(NOE )=10.621 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=354.756 E(kin)=171.833 temperature=12.141 | | Etotal =256.795 grad(E)=2.027 E(BOND)=76.191 E(ANGL)=68.420 | | E(DIHE)=3.891 E(IMPR)=8.050 E(VDW )=37.794 E(ELEC)=108.877 | | E(HARM)=130.112 E(CDIH)=1.173 E(NCS )=0.000 E(NOE )=1.149 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 459753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459342 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11677.448 E(kin)=1474.565 temperature=104.189 | | Etotal =-13152.013 grad(E)=13.130 E(BOND)=600.529 E(ANGL)=462.065 | | E(DIHE)=659.061 E(IMPR)=96.066 E(VDW )=789.533 E(ELEC)=-16219.317 | | E(HARM)=443.189 E(CDIH)=2.012 E(NCS )=0.000 E(NOE )=14.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11694.187 E(kin)=1413.917 temperature=99.904 | | Etotal =-13108.105 grad(E)=13.993 E(BOND)=623.307 E(ANGL)=502.317 | | E(DIHE)=653.209 E(IMPR)=103.108 E(VDW )=836.427 E(ELEC)=-16285.959 | | E(HARM)=446.202 E(CDIH)=2.613 E(NCS )=0.000 E(NOE )=10.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.150 E(kin)=81.478 temperature=5.757 | | Etotal =79.008 grad(E)=1.359 E(BOND)=60.830 E(ANGL)=34.979 | | E(DIHE)=3.395 E(IMPR)=2.994 E(VDW )=25.033 E(ELEC)=41.900 | | E(HARM)=3.730 E(CDIH)=0.684 E(NCS )=0.000 E(NOE )=2.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11762.997 E(kin)=1356.839 temperature=95.871 | | Etotal =-13119.836 grad(E)=13.846 E(BOND)=617.155 E(ANGL)=479.662 | | E(DIHE)=653.930 E(IMPR)=94.641 E(VDW )=813.605 E(ELEC)=-16221.683 | | E(HARM)=429.510 E(CDIH)=2.706 E(NCS )=0.000 E(NOE )=10.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=293.829 E(kin)=153.382 temperature=10.838 | | Etotal =214.737 grad(E)=1.835 E(BOND)=71.571 E(ANGL)=61.525 | | E(DIHE)=3.768 E(IMPR)=9.057 E(VDW )=37.703 E(ELEC)=102.731 | | E(HARM)=106.911 E(CDIH)=1.038 E(NCS )=0.000 E(NOE )=1.599 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 459596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459658 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11720.899 E(kin)=1360.271 temperature=96.113 | | Etotal =-13081.170 grad(E)=14.613 E(BOND)=625.511 E(ANGL)=473.240 | | E(DIHE)=668.012 E(IMPR)=89.146 E(VDW )=795.695 E(ELEC)=-16178.120 | | E(HARM)=431.180 E(CDIH)=2.445 E(NCS )=0.000 E(NOE )=11.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11698.511 E(kin)=1421.517 temperature=100.441 | | Etotal =-13120.028 grad(E)=14.049 E(BOND)=606.801 E(ANGL)=471.441 | | E(DIHE)=664.812 E(IMPR)=93.571 E(VDW )=786.780 E(ELEC)=-16186.829 | | E(HARM)=430.253 E(CDIH)=1.949 E(NCS )=0.000 E(NOE )=11.192 | | 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)=11.363 E(kin)=56.108 temperature=3.964 | | Etotal =53.398 grad(E)=0.727 E(BOND)=47.549 E(ANGL)=23.788 | | E(DIHE)=3.837 E(IMPR)=2.512 E(VDW )=5.291 E(ELEC)=20.673 | | E(HARM)=9.882 E(CDIH)=0.592 E(NCS )=0.000 E(NOE )=0.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11746.875 E(kin)=1373.009 temperature=97.013 | | Etotal =-13119.884 grad(E)=13.897 E(BOND)=614.567 E(ANGL)=477.607 | | E(DIHE)=656.651 E(IMPR)=94.373 E(VDW )=806.899 E(ELEC)=-16212.969 | | E(HARM)=429.696 E(CDIH)=2.517 E(NCS )=0.000 E(NOE )=10.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=256.054 E(kin)=138.622 temperature=9.795 | | Etotal =187.875 grad(E)=1.632 E(BOND)=66.537 E(ANGL)=54.709 | | E(DIHE)=6.044 E(IMPR)=7.957 E(VDW )=34.757 E(ELEC)=90.829 | | E(HARM)=92.720 E(CDIH)=1.002 E(NCS )=0.000 E(NOE )=1.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.33371 -13.48985 -8.05280 velocity [A/ps] : -0.02167 0.00776 -0.01543 ang. mom. [amu A/ps] : 51571.63399 63396.12440 -31071.17645 kin. ener. [Kcal/mol] : 0.21790 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: 4748 atoms have been selected out of 4748 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4748 atoms have been selected out of 4748 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1833 atoms have been selected out of 4748 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 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= 14244 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.33371 -13.48985 -8.05280 velocity [A/ps] : 0.03434 0.00722 0.01861 ang. mom. [amu A/ps] : 110674.81678 84943.70610-121475.75288 kin. ener. [Kcal/mol] : 0.44757 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.33371 -13.48985 -8.05280 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)=-10671.920 E(kin)=2840.430 temperature=200.698 | | Etotal =-13512.350 grad(E)=14.303 E(BOND)=625.511 E(ANGL)=473.240 | | E(DIHE)=668.012 E(IMPR)=89.146 E(VDW )=795.695 E(ELEC)=-16178.120 | | E(HARM)=0.000 E(CDIH)=2.445 E(NCS )=0.000 E(NOE )=11.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 459896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460098 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8784.000 E(kin)=2659.357 temperature=187.904 | | Etotal =-11443.357 grad(E)=23.511 E(BOND)=1203.230 E(ANGL)=893.466 | | E(DIHE)=655.674 E(IMPR)=115.814 E(VDW )=754.856 E(ELEC)=-15933.052 | | E(HARM)=847.134 E(CDIH)=5.793 E(NCS )=0.000 E(NOE )=13.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9520.071 E(kin)=2521.862 temperature=178.189 | | Etotal =-12041.933 grad(E)=21.213 E(BOND)=1016.193 E(ANGL)=757.148 | | E(DIHE)=662.120 E(IMPR)=99.884 E(VDW )=816.922 E(ELEC)=-16064.315 | | E(HARM)=655.312 E(CDIH)=3.333 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 50 steps ----------------------- | E(kin)+E(total)=616.457 E(kin)=180.014 temperature=12.719 | | Etotal =514.148 grad(E)=1.872 E(BOND)=102.348 E(ANGL)=94.082 | | E(DIHE)=3.427 E(IMPR)=8.626 E(VDW )=48.195 E(ELEC)=108.152 | | E(HARM)=286.960 E(CDIH)=1.117 E(NCS )=0.000 E(NOE )=0.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 460301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460311 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8942.278 E(kin)=2846.055 temperature=201.095 | | Etotal =-11788.333 grad(E)=23.384 E(BOND)=1118.516 E(ANGL)=887.989 | | E(DIHE)=647.234 E(IMPR)=108.017 E(VDW )=910.876 E(ELEC)=-16248.759 | | E(HARM)=764.088 E(CDIH)=7.459 E(NCS )=0.000 E(NOE )=16.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8825.440 E(kin)=2862.895 temperature=202.285 | | Etotal =-11688.335 grad(E)=22.690 E(BOND)=1111.172 E(ANGL)=856.471 | | E(DIHE)=649.568 E(IMPR)=112.425 E(VDW )=835.716 E(ELEC)=-16074.428 | | E(HARM)=803.131 E(CDIH)=4.588 E(NCS )=0.000 E(NOE )=13.021 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.055 E(kin)=96.227 temperature=6.799 | | Etotal =113.999 grad(E)=1.024 E(BOND)=70.633 E(ANGL)=55.937 | | E(DIHE)=2.384 E(IMPR)=2.050 E(VDW )=39.619 E(ELEC)=77.919 | | E(HARM)=19.500 E(CDIH)=1.757 E(NCS )=0.000 E(NOE )=1.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9172.755 E(kin)=2692.379 temperature=190.237 | | Etotal =-11865.134 grad(E)=21.952 E(BOND)=1063.683 E(ANGL)=806.810 | | E(DIHE)=655.844 E(IMPR)=106.155 E(VDW )=826.319 E(ELEC)=-16069.372 | | E(HARM)=729.221 E(CDIH)=3.960 E(NCS )=0.000 E(NOE )=12.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=558.610 E(kin)=223.402 temperature=15.785 | | Etotal =412.225 grad(E)=1.680 E(BOND)=99.937 E(ANGL)=91.959 | | E(DIHE)=6.936 E(IMPR)=8.867 E(VDW )=45.105 E(ELEC)=94.391 | | E(HARM)=216.392 E(CDIH)=1.601 E(NCS )=0.000 E(NOE )=1.598 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 460168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459997 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8882.446 E(kin)=2838.763 temperature=200.580 | | Etotal =-11721.210 grad(E)=22.205 E(BOND)=1118.092 E(ANGL)=807.161 | | E(DIHE)=663.087 E(IMPR)=103.156 E(VDW )=754.291 E(ELEC)=-15948.440 | | E(HARM)=764.827 E(CDIH)=2.904 E(NCS )=0.000 E(NOE )=13.712 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8943.497 E(kin)=2818.963 temperature=199.181 | | Etotal =-11762.460 grad(E)=22.439 E(BOND)=1095.795 E(ANGL)=824.777 | | E(DIHE)=654.099 E(IMPR)=104.931 E(VDW )=856.830 E(ELEC)=-16080.045 | | E(HARM)=759.944 E(CDIH)=4.842 E(NCS )=0.000 E(NOE )=16.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.722 E(kin)=76.330 temperature=5.393 | | Etotal =81.421 grad(E)=0.864 E(BOND)=60.717 E(ANGL)=45.317 | | E(DIHE)=4.981 E(IMPR)=3.305 E(VDW )=55.138 E(ELEC)=93.908 | | E(HARM)=6.687 E(CDIH)=1.503 E(NCS )=0.000 E(NOE )=1.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9096.336 E(kin)=2734.573 temperature=193.218 | | Etotal =-11830.909 grad(E)=22.114 E(BOND)=1074.387 E(ANGL)=812.799 | | E(DIHE)=655.262 E(IMPR)=105.747 E(VDW )=836.490 E(ELEC)=-16072.929 | | E(HARM)=739.462 E(CDIH)=4.254 E(NCS )=0.000 E(NOE )=13.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=468.932 E(kin)=196.914 temperature=13.913 | | Etotal =343.277 grad(E)=1.478 E(BOND)=90.090 E(ANGL)=79.962 | | E(DIHE)=6.404 E(IMPR)=7.509 E(VDW )=50.760 E(ELEC)=94.365 | | E(HARM)=177.318 E(CDIH)=1.623 E(NCS )=0.000 E(NOE )=2.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 459919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460113 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8964.521 E(kin)=2901.132 temperature=204.987 | | Etotal =-11865.652 grad(E)=21.596 E(BOND)=1046.810 E(ANGL)=749.433 | | E(DIHE)=670.047 E(IMPR)=99.604 E(VDW )=868.254 E(ELEC)=-16033.402 | | E(HARM)=717.880 E(CDIH)=3.838 E(NCS )=0.000 E(NOE )=11.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8924.717 E(kin)=2846.858 temperature=201.152 | | Etotal =-11771.575 grad(E)=22.429 E(BOND)=1089.152 E(ANGL)=801.073 | | E(DIHE)=668.677 E(IMPR)=103.047 E(VDW )=812.572 E(ELEC)=-16017.642 | | E(HARM)=756.230 E(CDIH)=3.869 E(NCS )=0.000 E(NOE )=11.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.724 E(kin)=60.879 temperature=4.302 | | Etotal =61.406 grad(E)=0.696 E(BOND)=54.631 E(ANGL)=35.721 | | E(DIHE)=4.607 E(IMPR)=1.090 E(VDW )=39.040 E(ELEC)=64.424 | | E(HARM)=11.810 E(CDIH)=1.396 E(NCS )=0.000 E(NOE )=1.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9053.431 E(kin)=2762.645 temperature=195.202 | | Etotal =-11816.076 grad(E)=22.193 E(BOND)=1078.078 E(ANGL)=809.867 | | E(DIHE)=658.616 E(IMPR)=105.072 E(VDW )=830.510 E(ELEC)=-16059.107 | | E(HARM)=743.654 E(CDIH)=4.158 E(NCS )=0.000 E(NOE )=13.076 | | 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 200 steps ----------------------- | E(kin)+E(total)=412.981 E(kin)=179.922 temperature=12.713 | | Etotal =299.970 grad(E)=1.333 E(BOND)=82.911 E(ANGL)=71.695 | | E(DIHE)=8.355 E(IMPR)=6.630 E(VDW )=49.201 E(ELEC)=91.045 | | E(HARM)=153.847 E(CDIH)=1.578 E(NCS )=0.000 E(NOE )=2.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.32968 -13.48569 -8.05395 velocity [A/ps] : 0.00567 0.02347 0.01267 ang. mom. [amu A/ps] :-105901.26248 79579.70393 -23130.31194 kin. ener. [Kcal/mol] : 0.21095 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: 4748 atoms have been selected out of 4748 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4748 atoms have been selected out of 4748 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1833 atoms have been selected out of 4748 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 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= 14244 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.32968 -13.48569 -8.05395 velocity [A/ps] : -0.00720 -0.00199 -0.01518 ang. mom. [amu A/ps] : 14219.58899-171683.73669 27520.02854 kin. ener. [Kcal/mol] : 0.08122 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.32968 -13.48569 -8.05395 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)=-8276.868 E(kin)=4306.665 temperature=304.298 | | Etotal =-12583.533 grad(E)=21.198 E(BOND)=1046.810 E(ANGL)=749.433 | | E(DIHE)=670.047 E(IMPR)=99.604 E(VDW )=868.254 E(ELEC)=-16033.402 | | E(HARM)=0.000 E(CDIH)=3.838 E(NCS )=0.000 E(NOE )=11.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 460297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460452 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5945.544 E(kin)=4114.827 temperature=290.743 | | Etotal =-10060.370 grad(E)=29.240 E(BOND)=1718.577 E(ANGL)=1207.398 | | E(DIHE)=664.014 E(IMPR)=111.320 E(VDW )=761.687 E(ELEC)=-15758.950 | | E(HARM)=1211.948 E(CDIH)=6.312 E(NCS )=0.000 E(NOE )=17.324 | | 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)=-6904.598 E(kin)=3864.472 temperature=273.054 | | Etotal =-10769.071 grad(E)=26.962 E(BOND)=1466.586 E(ANGL)=1068.961 | | E(DIHE)=667.671 E(IMPR)=100.263 E(VDW )=854.158 E(ELEC)=-15897.514 | | E(HARM)=950.486 E(CDIH)=5.083 E(NCS )=0.000 E(NOE )=15.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=775.894 E(kin)=211.094 temperature=14.915 | | Etotal =671.620 grad(E)=1.776 E(BOND)=124.538 E(ANGL)=113.133 | | E(DIHE)=2.985 E(IMPR)=4.360 E(VDW )=62.206 E(ELEC)=139.704 | | E(HARM)=412.683 E(CDIH)=1.651 E(NCS )=0.000 E(NOE )=2.778 | | 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 460551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460628 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6043.812 E(kin)=4190.017 temperature=296.056 | | Etotal =-10233.829 grad(E)=29.723 E(BOND)=1642.347 E(ANGL)=1252.128 | | E(DIHE)=652.718 E(IMPR)=116.053 E(VDW )=948.269 E(ELEC)=-15968.949 | | E(HARM)=1104.230 E(CDIH)=6.866 E(NCS )=0.000 E(NOE )=12.510 | | 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)=-5984.882 E(kin)=4265.378 temperature=301.381 | | Etotal =-10250.260 grad(E)=28.562 E(BOND)=1603.647 E(ANGL)=1192.174 | | E(DIHE)=657.269 E(IMPR)=108.956 E(VDW )=838.888 E(ELEC)=-15788.488 | | E(HARM)=1115.211 E(CDIH)=6.157 E(NCS )=0.000 E(NOE )=15.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.536 E(kin)=94.555 temperature=6.681 | | Etotal =97.954 grad(E)=0.904 E(BOND)=83.223 E(ANGL)=61.797 | | E(DIHE)=2.928 E(IMPR)=4.930 E(VDW )=45.514 E(ELEC)=87.749 | | E(HARM)=22.265 E(CDIH)=1.699 E(NCS )=0.000 E(NOE )=2.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6444.740 E(kin)=4064.925 temperature=287.218 | | Etotal =-10509.665 grad(E)=27.762 E(BOND)=1535.116 E(ANGL)=1130.567 | | E(DIHE)=662.470 E(IMPR)=104.610 E(VDW )=846.523 E(ELEC)=-15843.001 | | E(HARM)=1032.848 E(CDIH)=5.620 E(NCS )=0.000 E(NOE )=15.581 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=716.243 E(kin)=258.712 temperature=18.280 | | Etotal =545.551 grad(E)=1.621 E(BOND)=126.152 E(ANGL)=110.020 | | E(DIHE)=5.982 E(IMPR)=6.368 E(VDW )=55.035 E(ELEC)=128.764 | | E(HARM)=303.620 E(CDIH)=1.759 E(NCS )=0.000 E(NOE )=2.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 460582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460465 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6017.958 E(kin)=4259.598 temperature=300.973 | | Etotal =-10277.557 grad(E)=28.198 E(BOND)=1548.951 E(ANGL)=1147.659 | | E(DIHE)=663.428 E(IMPR)=112.881 E(VDW )=824.356 E(ELEC)=-15722.006 | | E(HARM)=1127.554 E(CDIH)=4.225 E(NCS )=0.000 E(NOE )=15.395 | | 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)=-6048.006 E(kin)=4241.307 temperature=299.680 | | Etotal =-10289.313 grad(E)=28.373 E(BOND)=1584.129 E(ANGL)=1185.527 | | E(DIHE)=658.915 E(IMPR)=121.363 E(VDW )=905.389 E(ELEC)=-15849.325 | | E(HARM)=1085.672 E(CDIH)=5.686 E(NCS )=0.000 E(NOE )=13.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.248 E(kin)=83.419 temperature=5.894 | | Etotal =84.262 grad(E)=0.915 E(BOND)=73.680 E(ANGL)=55.875 | | E(DIHE)=2.577 E(IMPR)=4.296 E(VDW )=59.462 E(ELEC)=63.314 | | E(HARM)=30.007 E(CDIH)=1.970 E(NCS )=0.000 E(NOE )=3.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6312.495 E(kin)=4123.719 temperature=291.372 | | Etotal =-10436.215 grad(E)=27.966 E(BOND)=1551.454 E(ANGL)=1148.887 | | E(DIHE)=661.285 E(IMPR)=110.194 E(VDW )=866.145 E(ELEC)=-15845.109 | | E(HARM)=1050.456 E(CDIH)=5.642 E(NCS )=0.000 E(NOE )=14.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=614.022 E(kin)=232.065 temperature=16.397 | | Etotal =459.971 grad(E)=1.453 E(BOND)=113.811 E(ANGL)=98.902 | | E(DIHE)=5.374 E(IMPR)=9.775 E(VDW )=62.991 E(ELEC)=111.349 | | E(HARM)=249.754 E(CDIH)=1.832 E(NCS )=0.000 E(NOE )=3.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 460312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460253 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6082.489 E(kin)=4330.308 temperature=305.969 | | Etotal =-10412.797 grad(E)=27.372 E(BOND)=1519.509 E(ANGL)=1121.582 | | E(DIHE)=683.607 E(IMPR)=99.974 E(VDW )=831.954 E(ELEC)=-15718.119 | | E(HARM)=1017.374 E(CDIH)=10.709 E(NCS )=0.000 E(NOE )=20.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6041.247 E(kin)=4258.378 temperature=300.886 | | Etotal =-10299.626 grad(E)=28.385 E(BOND)=1579.522 E(ANGL)=1163.154 | | E(DIHE)=676.355 E(IMPR)=110.419 E(VDW )=855.434 E(ELEC)=-15785.164 | | E(HARM)=1078.156 E(CDIH)=5.654 E(NCS )=0.000 E(NOE )=16.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.504 E(kin)=63.851 temperature=4.512 | | Etotal =66.405 grad(E)=0.683 E(BOND)=69.203 E(ANGL)=41.134 | | E(DIHE)=4.969 E(IMPR)=5.896 E(VDW )=17.767 E(ELEC)=59.973 | | E(HARM)=35.846 E(CDIH)=1.809 E(NCS )=0.000 E(NOE )=2.371 | | E(COUP)=0.000 E(CARB)=0.000 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)=-6244.683 E(kin)=4157.384 temperature=293.750 | | Etotal =-10402.067 grad(E)=28.071 E(BOND)=1558.471 E(ANGL)=1152.454 | | E(DIHE)=665.052 E(IMPR)=110.250 E(VDW )=863.467 E(ELEC)=-15830.123 | | E(HARM)=1057.381 E(CDIH)=5.645 E(NCS )=0.000 E(NOE )=15.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=544.638 E(kin)=211.684 temperature=14.957 | | Etotal =404.080 grad(E)=1.317 E(BOND)=105.165 E(ANGL)=88.302 | | E(DIHE)=8.392 E(IMPR)=8.965 E(VDW )=55.464 E(ELEC)=104.268 | | E(HARM)=217.366 E(CDIH)=1.827 E(NCS )=0.000 E(NOE )=3.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.33211 -13.48685 -8.04605 velocity [A/ps] : 0.00975 -0.03103 0.01586 ang. mom. [amu A/ps] : 128110.64434 -10419.26437 68884.10513 kin. ener. [Kcal/mol] : 0.37148 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: 4748 atoms have been selected out of 4748 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4748 atoms have been selected out of 4748 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1833 atoms have been selected out of 4748 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 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= 14244 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.33211 -13.48685 -8.04605 velocity [A/ps] : 0.02098 0.01447 0.00681 ang. mom. [amu A/ps] : 74550.60116 143912.89056 -60446.94806 kin. ener. [Kcal/mol] : 0.19747 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.33211 -13.48685 -8.04605 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)=-5762.281 E(kin)=5667.890 temperature=400.479 | | Etotal =-11430.172 grad(E)=26.921 E(BOND)=1519.509 E(ANGL)=1121.582 | | E(DIHE)=683.607 E(IMPR)=99.974 E(VDW )=831.954 E(ELEC)=-15718.119 | | E(HARM)=0.000 E(CDIH)=10.709 E(NCS )=0.000 E(NOE )=20.612 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 460382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460876 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3047.531 E(kin)=5565.108 temperature=393.217 | | Etotal =-8612.639 grad(E)=33.729 E(BOND)=2062.780 E(ANGL)=1580.653 | | E(DIHE)=677.854 E(IMPR)=111.213 E(VDW )=745.043 E(ELEC)=-15338.761 | | E(HARM)=1530.311 E(CDIH)=2.796 E(NCS )=0.000 E(NOE )=15.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4208.535 E(kin)=5216.904 temperature=368.613 | | Etotal =-9425.439 grad(E)=31.977 E(BOND)=1900.324 E(ANGL)=1426.213 | | E(DIHE)=683.824 E(IMPR)=108.318 E(VDW )=865.722 E(ELEC)=-15613.497 | | E(HARM)=1177.915 E(CDIH)=7.472 E(NCS )=0.000 E(NOE )=18.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=911.467 E(kin)=225.426 temperature=15.928 | | Etotal =812.592 grad(E)=1.727 E(BOND)=145.635 E(ANGL)=117.890 | | E(DIHE)=3.694 E(IMPR)=7.075 E(VDW )=58.561 E(ELEC)=144.580 | | E(HARM)=522.105 E(CDIH)=2.566 E(NCS )=0.000 E(NOE )=2.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 460882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460814 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2998.791 E(kin)=5605.974 temperature=396.104 | | Etotal =-8604.764 grad(E)=34.953 E(BOND)=2160.343 E(ANGL)=1662.682 | | E(DIHE)=664.497 E(IMPR)=121.030 E(VDW )=860.638 E(ELEC)=-15589.055 | | E(HARM)=1476.373 E(CDIH)=10.968 E(NCS )=0.000 E(NOE )=27.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3030.714 E(kin)=5656.385 temperature=399.666 | | Etotal =-8687.099 grad(E)=33.795 E(BOND)=2077.480 E(ANGL)=1570.170 | | E(DIHE)=671.261 E(IMPR)=122.519 E(VDW )=753.873 E(ELEC)=-15355.955 | | E(HARM)=1445.122 E(CDIH)=7.895 E(NCS )=0.000 E(NOE )=20.535 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.399 E(kin)=89.116 temperature=6.297 | | Etotal =93.049 grad(E)=0.859 E(BOND)=66.104 E(ANGL)=69.527 | | E(DIHE)=5.301 E(IMPR)=4.379 E(VDW )=50.167 E(ELEC)=91.166 | | E(HARM)=40.593 E(CDIH)=3.572 E(NCS )=0.000 E(NOE )=2.500 | | E(COUP)=0.000 E(CARB)=0.000 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)=-3619.625 E(kin)=5436.644 temperature=384.140 | | Etotal =-9056.269 grad(E)=32.886 E(BOND)=1988.902 E(ANGL)=1498.191 | | E(DIHE)=677.543 E(IMPR)=115.419 E(VDW )=809.798 E(ELEC)=-15484.726 | | E(HARM)=1311.519 E(CDIH)=7.683 E(NCS )=0.000 E(NOE )=19.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=873.256 E(kin)=278.685 temperature=19.691 | | Etotal =686.126 grad(E)=1.639 E(BOND)=143.652 E(ANGL)=120.611 | | E(DIHE)=7.767 E(IMPR)=9.221 E(VDW )=78.107 E(ELEC)=176.605 | | E(HARM)=393.663 E(CDIH)=3.117 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 460645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460570 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3191.778 E(kin)=5632.153 temperature=397.954 | | Etotal =-8823.932 grad(E)=33.307 E(BOND)=2062.193 E(ANGL)=1522.035 | | E(DIHE)=671.267 E(IMPR)=115.643 E(VDW )=843.714 E(ELEC)=-15463.065 | | E(HARM)=1387.424 E(CDIH)=14.155 E(NCS )=0.000 E(NOE )=22.703 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3135.545 E(kin)=5691.606 temperature=402.155 | | Etotal =-8827.151 grad(E)=33.566 E(BOND)=2064.644 E(ANGL)=1552.656 | | E(DIHE)=666.646 E(IMPR)=114.979 E(VDW )=851.454 E(ELEC)=-15507.029 | | E(HARM)=1397.405 E(CDIH)=7.479 E(NCS )=0.000 E(NOE )=24.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.832 E(kin)=87.569 temperature=6.187 | | Etotal =102.448 grad(E)=0.817 E(BOND)=69.026 E(ANGL)=64.839 | | E(DIHE)=3.281 E(IMPR)=6.139 E(VDW )=17.034 E(ELEC)=55.428 | | E(HARM)=39.357 E(CDIH)=2.967 E(NCS )=0.000 E(NOE )=4.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3458.265 E(kin)=5521.632 temperature=390.145 | | Etotal =-8979.896 grad(E)=33.113 E(BOND)=2014.149 E(ANGL)=1516.346 | | E(DIHE)=673.911 E(IMPR)=115.272 E(VDW )=823.683 E(ELEC)=-15492.160 | | E(HARM)=1340.147 E(CDIH)=7.615 E(NCS )=0.000 E(NOE )=21.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=749.951 E(kin)=262.257 temperature=18.530 | | Etotal =573.594 grad(E)=1.455 E(BOND)=128.920 E(ANGL)=108.437 | | E(DIHE)=8.378 E(IMPR)=8.324 E(VDW )=67.449 E(ELEC)=148.079 | | E(HARM)=324.760 E(CDIH)=3.070 E(NCS )=0.000 E(NOE )=4.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 460689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460563 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3239.161 E(kin)=5835.413 temperature=412.316 | | Etotal =-9074.574 grad(E)=32.134 E(BOND)=1902.642 E(ANGL)=1423.602 | | E(DIHE)=686.351 E(IMPR)=113.567 E(VDW )=883.337 E(ELEC)=-15431.543 | | E(HARM)=1317.139 E(CDIH)=10.108 E(NCS )=0.000 E(NOE )=20.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3202.657 E(kin)=5673.351 temperature=400.865 | | Etotal =-8876.008 grad(E)=33.471 E(BOND)=2047.561 E(ANGL)=1506.551 | | E(DIHE)=678.201 E(IMPR)=114.264 E(VDW )=819.425 E(ELEC)=-15432.648 | | E(HARM)=1360.678 E(CDIH)=7.629 E(NCS )=0.000 E(NOE )=22.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.628 E(kin)=64.329 temperature=4.545 | | Etotal =68.038 grad(E)=0.614 E(BOND)=73.020 E(ANGL)=54.348 | | E(DIHE)=3.967 E(IMPR)=1.876 E(VDW )=23.273 E(ELEC)=51.542 | | E(HARM)=27.251 E(CDIH)=2.770 E(NCS )=0.000 E(NOE )=3.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3394.363 E(kin)=5559.561 temperature=392.825 | | Etotal =-8953.924 grad(E)=33.202 E(BOND)=2022.502 E(ANGL)=1513.897 | | E(DIHE)=674.983 E(IMPR)=115.020 E(VDW )=822.618 E(ELEC)=-15477.282 | | E(HARM)=1345.280 E(CDIH)=7.619 E(NCS )=0.000 E(NOE )=21.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=658.881 E(kin)=238.610 temperature=16.860 | | Etotal =499.938 grad(E)=1.306 E(BOND)=118.353 E(ANGL)=97.853 | | E(DIHE)=7.748 E(IMPR)=7.283 E(VDW )=59.589 E(ELEC)=133.319 | | E(HARM)=281.721 E(CDIH)=2.997 E(NCS )=0.000 E(NOE )=4.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.32814 -13.48210 -8.04338 velocity [A/ps] : 0.00273 -0.01538 0.03457 ang. mom. [amu A/ps] : -93599.25591-188279.46472-234798.60570 kin. ener. [Kcal/mol] : 0.40824 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: 4748 atoms have been selected out of 4748 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4748 atoms have been selected out of 4748 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1833 atoms have been selected out of 4748 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 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= 14244 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.32814 -13.48210 -8.04338 velocity [A/ps] : 0.01364 -0.00153 -0.00579 ang. mom. [amu A/ps] :-109834.62626 132638.72239 -39067.17645 kin. ener. [Kcal/mol] : 0.06293 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.32814 -13.48210 -8.04338 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)=-3286.552 E(kin)=7105.161 temperature=502.033 | | Etotal =-10391.713 grad(E)=31.600 E(BOND)=1902.642 E(ANGL)=1423.602 | | E(DIHE)=686.351 E(IMPR)=113.567 E(VDW )=883.337 E(ELEC)=-15431.543 | | E(HARM)=0.000 E(CDIH)=10.108 E(NCS )=0.000 E(NOE )=20.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 460605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460903 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-72.676 E(kin)=6863.423 temperature=484.952 | | Etotal =-6936.098 grad(E)=38.861 E(BOND)=2595.656 E(ANGL)=1974.157 | | E(DIHE)=671.123 E(IMPR)=124.719 E(VDW )=697.350 E(ELEC)=-14965.629 | | E(HARM)=1937.383 E(CDIH)=10.443 E(NCS )=0.000 E(NOE )=18.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1507.768 E(kin)=6547.923 temperature=462.660 | | Etotal =-8055.692 grad(E)=36.377 E(BOND)=2350.915 E(ANGL)=1775.881 | | E(DIHE)=676.751 E(IMPR)=117.173 E(VDW )=828.273 E(ELEC)=-15262.955 | | E(HARM)=1429.493 E(CDIH)=8.702 E(NCS )=0.000 E(NOE )=20.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1072.760 E(kin)=236.336 temperature=16.699 | | Etotal =981.715 grad(E)=1.678 E(BOND)=182.242 E(ANGL)=137.996 | | E(DIHE)=5.465 E(IMPR)=4.731 E(VDW )=98.262 E(ELEC)=181.728 | | E(HARM)=651.750 E(CDIH)=2.374 E(NCS )=0.000 E(NOE )=2.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461245 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-203.190 E(kin)=7032.839 temperature=496.923 | | Etotal =-7236.029 grad(E)=38.662 E(BOND)=2686.147 E(ANGL)=1921.061 | | E(DIHE)=672.280 E(IMPR)=124.771 E(VDW )=865.612 E(ELEC)=-15241.150 | | E(HARM)=1705.088 E(CDIH)=8.747 E(NCS )=0.000 E(NOE )=21.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-127.432 E(kin)=7102.441 temperature=501.841 | | Etotal =-7229.873 grad(E)=38.276 E(BOND)=2565.909 E(ANGL)=1902.254 | | E(DIHE)=667.979 E(IMPR)=123.300 E(VDW )=764.780 E(ELEC)=-15022.659 | | E(HARM)=1732.907 E(CDIH)=8.606 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.022 E(kin)=98.342 temperature=6.949 | | Etotal =121.924 grad(E)=0.740 E(BOND)=100.535 E(ANGL)=78.445 | | E(DIHE)=4.011 E(IMPR)=3.071 E(VDW )=59.892 E(ELEC)=95.788 | | E(HARM)=80.189 E(CDIH)=3.261 E(NCS )=0.000 E(NOE )=5.057 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-817.600 E(kin)=6825.182 temperature=482.250 | | Etotal =-7642.782 grad(E)=37.327 E(BOND)=2458.412 E(ANGL)=1839.068 | | E(DIHE)=672.365 E(IMPR)=120.237 E(VDW )=796.526 E(ELEC)=-15142.807 | | E(HARM)=1581.200 E(CDIH)=8.654 E(NCS )=0.000 E(NOE )=23.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1027.026 E(kin)=331.113 temperature=23.396 | | Etotal =812.286 grad(E)=1.608 E(BOND)=182.251 E(ANGL)=128.805 | | E(DIHE)=6.497 E(IMPR)=5.029 E(VDW )=87.344 E(ELEC)=188.510 | | E(HARM)=488.487 E(CDIH)=2.852 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 461024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461123 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-265.132 E(kin)=7085.984 temperature=500.678 | | Etotal =-7351.116 grad(E)=38.107 E(BOND)=2541.258 E(ANGL)=1883.294 | | E(DIHE)=671.176 E(IMPR)=116.610 E(VDW )=817.488 E(ELEC)=-15072.108 | | E(HARM)=1654.709 E(CDIH)=7.973 E(NCS )=0.000 E(NOE )=28.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-248.459 E(kin)=7086.569 temperature=500.719 | | Etotal =-7335.029 grad(E)=38.124 E(BOND)=2553.600 E(ANGL)=1890.329 | | E(DIHE)=672.092 E(IMPR)=121.579 E(VDW )=880.876 E(ELEC)=-15178.258 | | E(HARM)=1695.982 E(CDIH)=8.850 E(NCS )=0.000 E(NOE )=19.920 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.660 E(kin)=74.090 temperature=5.235 | | Etotal =75.945 grad(E)=0.611 E(BOND)=93.254 E(ANGL)=62.559 | | E(DIHE)=2.027 E(IMPR)=2.917 E(VDW )=30.584 E(ELEC)=65.335 | | E(HARM)=26.122 E(CDIH)=1.917 E(NCS )=0.000 E(NOE )=3.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-627.886 E(kin)=6912.311 temperature=488.407 | | Etotal =-7540.198 grad(E)=37.592 E(BOND)=2490.141 E(ANGL)=1856.155 | | E(DIHE)=672.274 E(IMPR)=120.684 E(VDW )=824.643 E(ELEC)=-15154.624 | | E(HARM)=1619.461 E(CDIH)=8.719 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=880.583 E(kin)=300.172 temperature=21.209 | | Etotal =680.325 grad(E)=1.410 E(BOND)=164.486 E(ANGL)=113.794 | | E(DIHE)=5.434 E(IMPR)=4.483 E(VDW )=83.540 E(ELEC)=159.351 | | E(HARM)=402.784 E(CDIH)=2.580 E(NCS )=0.000 E(NOE )=5.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461115 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-228.784 E(kin)=7236.036 temperature=511.280 | | Etotal =-7464.821 grad(E)=37.193 E(BOND)=2376.399 E(ANGL)=1881.071 | | E(DIHE)=681.710 E(IMPR)=130.074 E(VDW )=794.799 E(ELEC)=-15003.900 | | E(HARM)=1639.130 E(CDIH)=11.097 E(NCS )=0.000 E(NOE )=24.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-240.863 E(kin)=7073.478 temperature=499.794 | | Etotal =-7314.341 grad(E)=38.158 E(BOND)=2529.795 E(ANGL)=1924.129 | | E(DIHE)=675.386 E(IMPR)=127.531 E(VDW )=812.977 E(ELEC)=-15073.049 | | E(HARM)=1654.630 E(CDIH)=10.152 E(NCS )=0.000 E(NOE )=24.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.444 E(kin)=69.719 temperature=4.926 | | Etotal =70.579 grad(E)=0.566 E(BOND)=88.967 E(ANGL)=60.242 | | E(DIHE)=3.430 E(IMPR)=4.201 E(VDW )=14.353 E(ELEC)=63.763 | | E(HARM)=23.336 E(CDIH)=3.168 E(NCS )=0.000 E(NOE )=3.287 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-531.130 E(kin)=6952.603 temperature=491.254 | | Etotal =-7483.734 grad(E)=37.734 E(BOND)=2500.055 E(ANGL)=1873.148 | | E(DIHE)=673.052 E(IMPR)=122.396 E(VDW )=821.726 E(ELEC)=-15134.230 | | E(HARM)=1628.253 E(CDIH)=9.078 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=780.853 E(kin)=271.409 temperature=19.177 | | Etotal =598.282 grad(E)=1.277 E(BOND)=150.218 E(ANGL)=107.170 | | E(DIHE)=5.187 E(IMPR)=5.318 E(VDW )=72.878 E(ELEC)=145.975 | | E(HARM)=349.348 E(CDIH)=2.808 E(NCS )=0.000 E(NOE )=4.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 velocity [A/ps] : 0.04213 0.01837 -0.00243 ang. mom. [amu A/ps] : 9732.01635-286325.84076-205030.87056 kin. ener. [Kcal/mol] : 0.60099 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: 4748 atoms have been selected out of 4748 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4748 atoms have been selected out of 4748 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4748 SELRPN: 0 atoms have been selected out of 4748 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 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= 14244 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 velocity [A/ps] : -0.06916 -0.00828 -0.02488 ang. mom. [amu A/ps] : 146492.76333 69787.71358 100942.93748 kin. ener. [Kcal/mol] : 1.55198 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 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 12157 exclusions, 4145 interactions(1-4) and 8012 GB exclusions NBONDS: found 461297 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)=-816.568 E(kin)=6923.962 temperature=489.230 | | Etotal =-7740.530 grad(E)=36.683 E(BOND)=2376.399 E(ANGL)=1881.071 | | E(DIHE)=2045.130 E(IMPR)=130.074 E(VDW )=794.799 E(ELEC)=-15003.900 | | E(HARM)=0.000 E(CDIH)=11.097 E(NCS )=0.000 E(NOE )=24.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461692 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-519.515 E(kin)=7157.694 temperature=505.745 | | Etotal =-7677.209 grad(E)=36.299 E(BOND)=2243.179 E(ANGL)=2139.190 | | E(DIHE)=1750.037 E(IMPR)=139.527 E(VDW )=604.097 E(ELEC)=-14595.439 | | E(HARM)=0.000 E(CDIH)=13.789 E(NCS )=0.000 E(NOE )=28.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-593.368 E(kin)=7043.094 temperature=497.648 | | Etotal =-7636.461 grad(E)=36.490 E(BOND)=2387.627 E(ANGL)=2005.318 | | E(DIHE)=1853.496 E(IMPR)=141.629 E(VDW )=798.093 E(ELEC)=-14861.385 | | E(HARM)=0.000 E(CDIH)=11.084 E(NCS )=0.000 E(NOE )=27.677 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.778 E(kin)=74.300 temperature=5.250 | | Etotal =101.892 grad(E)=0.314 E(BOND)=92.039 E(ANGL)=77.262 | | E(DIHE)=79.699 E(IMPR)=6.233 E(VDW )=91.548 E(ELEC)=150.710 | | E(HARM)=0.000 E(CDIH)=3.312 E(NCS )=0.000 E(NOE )=3.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463641 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1014.750 E(kin)=7137.837 temperature=504.342 | | Etotal =-8152.587 grad(E)=36.510 E(BOND)=2254.304 E(ANGL)=2067.749 | | E(DIHE)=1647.253 E(IMPR)=136.581 E(VDW )=463.355 E(ELEC)=-14763.423 | | E(HARM)=0.000 E(CDIH)=14.972 E(NCS )=0.000 E(NOE )=26.622 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-776.360 E(kin)=7140.016 temperature=504.496 | | Etotal =-7916.376 grad(E)=36.192 E(BOND)=2340.210 E(ANGL)=2054.862 | | E(DIHE)=1692.547 E(IMPR)=141.992 E(VDW )=513.715 E(ELEC)=-14704.683 | | E(HARM)=0.000 E(CDIH)=13.045 E(NCS )=0.000 E(NOE )=31.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.753 E(kin)=59.706 temperature=4.219 | | Etotal =156.918 grad(E)=0.357 E(BOND)=81.050 E(ANGL)=37.301 | | E(DIHE)=36.098 E(IMPR)=4.952 E(VDW )=38.831 E(ELEC)=71.059 | | E(HARM)=0.000 E(CDIH)=4.049 E(NCS )=0.000 E(NOE )=5.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-684.864 E(kin)=7091.555 temperature=501.072 | | Etotal =-7776.419 grad(E)=36.341 E(BOND)=2363.919 E(ANGL)=2030.090 | | E(DIHE)=1773.021 E(IMPR)=141.811 E(VDW )=655.904 E(ELEC)=-14783.034 | | E(HARM)=0.000 E(CDIH)=12.065 E(NCS )=0.000 E(NOE )=29.806 | | 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 100 steps ----------------------- | E(kin)+E(total)=157.875 E(kin)=83.013 temperature=5.865 | | Etotal =192.589 grad(E)=0.367 E(BOND)=89.901 E(ANGL)=65.529 | | E(DIHE)=101.507 E(IMPR)=5.632 E(VDW )=158.626 E(ELEC)=141.493 | | E(HARM)=0.000 E(CDIH)=3.827 E(NCS )=0.000 E(NOE )=5.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467417 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1164.163 E(kin)=7172.309 temperature=506.778 | | Etotal =-8336.472 grad(E)=36.070 E(BOND)=2211.696 E(ANGL)=2088.964 | | E(DIHE)=1613.901 E(IMPR)=151.485 E(VDW )=559.017 E(ELEC)=-15012.313 | | E(HARM)=0.000 E(CDIH)=19.157 E(NCS )=0.000 E(NOE )=31.620 | | 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)=-1129.455 E(kin)=7096.025 temperature=501.388 | | Etotal =-8225.479 grad(E)=35.716 E(BOND)=2291.223 E(ANGL)=2063.137 | | E(DIHE)=1605.032 E(IMPR)=145.865 E(VDW )=512.020 E(ELEC)=-14890.468 | | E(HARM)=0.000 E(CDIH)=14.457 E(NCS )=0.000 E(NOE )=33.254 | | 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 50 steps ----------------------- | E(kin)+E(total)=28.598 E(kin)=67.726 temperature=4.785 | | Etotal =68.893 grad(E)=0.489 E(BOND)=68.599 E(ANGL)=43.763 | | E(DIHE)=14.278 E(IMPR)=5.399 E(VDW )=27.333 E(ELEC)=71.441 | | E(HARM)=0.000 E(CDIH)=3.881 E(NCS )=0.000 E(NOE )=4.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-833.061 E(kin)=7093.045 temperature=501.177 | | Etotal =-7926.106 grad(E)=36.132 E(BOND)=2339.687 E(ANGL)=2041.106 | | E(DIHE)=1717.025 E(IMPR)=143.162 E(VDW )=607.943 E(ELEC)=-14818.845 | | E(HARM)=0.000 E(CDIH)=12.862 E(NCS )=0.000 E(NOE )=30.955 | | 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 150 steps ----------------------- | E(kin)+E(total)=246.604 E(kin)=78.278 temperature=5.531 | | Etotal =266.686 grad(E)=0.507 E(BOND)=90.173 E(ANGL)=61.187 | | E(DIHE)=114.927 E(IMPR)=5.875 E(VDW )=147.052 E(ELEC)=132.714 | | E(HARM)=0.000 E(CDIH)=4.007 E(NCS )=0.000 E(NOE )=5.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472057 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1408.398 E(kin)=7103.168 temperature=501.892 | | Etotal =-8511.566 grad(E)=35.500 E(BOND)=2221.383 E(ANGL)=2059.726 | | E(DIHE)=1621.685 E(IMPR)=160.500 E(VDW )=643.543 E(ELEC)=-15270.056 | | E(HARM)=0.000 E(CDIH)=15.037 E(NCS )=0.000 E(NOE )=36.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1288.216 E(kin)=7103.850 temperature=501.940 | | Etotal =-8392.066 grad(E)=35.570 E(BOND)=2282.392 E(ANGL)=2072.704 | | E(DIHE)=1612.560 E(IMPR)=160.182 E(VDW )=641.051 E(ELEC)=-15210.398 | | E(HARM)=0.000 E(CDIH)=12.792 E(NCS )=0.000 E(NOE )=36.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.571 E(kin)=47.676 temperature=3.369 | | Etotal =86.859 grad(E)=0.385 E(BOND)=70.639 E(ANGL)=41.283 | | E(DIHE)=9.147 E(IMPR)=5.380 E(VDW )=42.002 E(ELEC)=101.559 | | E(HARM)=0.000 E(CDIH)=4.235 E(NCS )=0.000 E(NOE )=3.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-946.850 E(kin)=7095.746 temperature=501.368 | | Etotal =-8042.596 grad(E)=35.992 E(BOND)=2325.363 E(ANGL)=2049.005 | | E(DIHE)=1690.909 E(IMPR)=147.417 E(VDW )=616.220 E(ELEC)=-14916.733 | | E(HARM)=0.000 E(CDIH)=12.845 E(NCS )=0.000 E(NOE )=32.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=292.453 E(kin)=72.012 temperature=5.088 | | Etotal =309.737 grad(E)=0.537 E(BOND)=89.226 E(ANGL)=58.490 | | E(DIHE)=109.422 E(IMPR)=9.351 E(VDW )=129.865 E(ELEC)=211.032 | | E(HARM)=0.000 E(CDIH)=4.065 E(NCS )=0.000 E(NOE )=5.547 | | 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 473168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478567 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1597.024 E(kin)=7101.140 temperature=501.749 | | Etotal =-8698.164 grad(E)=35.072 E(BOND)=2242.353 E(ANGL)=2087.829 | | E(DIHE)=1572.666 E(IMPR)=165.797 E(VDW )=678.444 E(ELEC)=-15502.747 | | E(HARM)=0.000 E(CDIH)=16.599 E(NCS )=0.000 E(NOE )=40.894 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1474.419 E(kin)=7098.645 temperature=501.573 | | Etotal =-8573.063 grad(E)=35.331 E(BOND)=2260.154 E(ANGL)=2093.317 | | E(DIHE)=1586.296 E(IMPR)=168.028 E(VDW )=693.980 E(ELEC)=-15422.017 | | E(HARM)=0.000 E(CDIH)=10.917 E(NCS )=0.000 E(NOE )=36.261 | | 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)=63.368 E(kin)=44.283 temperature=3.129 | | Etotal =86.330 grad(E)=0.348 E(BOND)=60.903 E(ANGL)=30.815 | | E(DIHE)=18.320 E(IMPR)=5.426 E(VDW )=51.217 E(ELEC)=100.107 | | E(HARM)=0.000 E(CDIH)=2.804 E(NCS )=0.000 E(NOE )=4.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1052.363 E(kin)=7096.326 temperature=501.409 | | Etotal =-8148.689 grad(E)=35.860 E(BOND)=2312.321 E(ANGL)=2057.868 | | E(DIHE)=1669.986 E(IMPR)=151.539 E(VDW )=631.772 E(ELEC)=-15017.790 | | E(HARM)=0.000 E(CDIH)=12.459 E(NCS )=0.000 E(NOE )=33.155 | | 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 250 steps ----------------------- | E(kin)+E(total)=337.281 E(kin)=67.395 temperature=4.762 | | Etotal =351.089 grad(E)=0.570 E(BOND)=88.268 E(ANGL)=56.930 | | E(DIHE)=106.756 E(IMPR)=11.992 E(VDW )=122.409 E(ELEC)=280.146 | | E(HARM)=0.000 E(CDIH)=3.923 E(NCS )=0.000 E(NOE )=5.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486161 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1604.286 E(kin)=7149.842 temperature=505.190 | | Etotal =-8754.128 grad(E)=34.646 E(BOND)=2211.816 E(ANGL)=2109.690 | | E(DIHE)=1578.108 E(IMPR)=155.038 E(VDW )=629.692 E(ELEC)=-15484.148 | | E(HARM)=0.000 E(CDIH)=19.043 E(NCS )=0.000 E(NOE )=26.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1604.134 E(kin)=7077.532 temperature=500.081 | | Etotal =-8681.666 grad(E)=35.145 E(BOND)=2245.321 E(ANGL)=2073.203 | | E(DIHE)=1582.129 E(IMPR)=160.449 E(VDW )=622.692 E(ELEC)=-15416.053 | | E(HARM)=0.000 E(CDIH)=14.671 E(NCS )=0.000 E(NOE )=35.922 | | 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)=18.770 E(kin)=42.234 temperature=2.984 | | Etotal =42.969 grad(E)=0.222 E(BOND)=66.911 E(ANGL)=31.801 | | E(DIHE)=7.778 E(IMPR)=3.362 E(VDW )=37.581 E(ELEC)=68.277 | | E(HARM)=0.000 E(CDIH)=3.599 E(NCS )=0.000 E(NOE )=7.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1144.325 E(kin)=7093.193 temperature=501.187 | | Etotal =-8237.519 grad(E)=35.741 E(BOND)=2301.155 E(ANGL)=2060.423 | | E(DIHE)=1655.343 E(IMPR)=153.024 E(VDW )=630.259 E(ELEC)=-15084.167 | | E(HARM)=0.000 E(CDIH)=12.828 E(NCS )=0.000 E(NOE )=33.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=370.328 E(kin)=64.276 temperature=4.542 | | Etotal =377.466 grad(E)=0.592 E(BOND)=88.670 E(ANGL)=53.871 | | E(DIHE)=102.856 E(IMPR)=11.522 E(VDW )=112.843 E(ELEC)=296.999 | | E(HARM)=0.000 E(CDIH)=3.957 E(NCS )=0.000 E(NOE )=5.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493027 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1886.117 E(kin)=7070.655 temperature=499.595 | | Etotal =-8956.772 grad(E)=34.830 E(BOND)=2342.607 E(ANGL)=2002.735 | | E(DIHE)=1560.989 E(IMPR)=181.044 E(VDW )=713.066 E(ELEC)=-15803.184 | | E(HARM)=0.000 E(CDIH)=10.140 E(NCS )=0.000 E(NOE )=35.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1738.195 E(kin)=7109.870 temperature=502.366 | | Etotal =-8848.066 grad(E)=34.996 E(BOND)=2237.373 E(ANGL)=2070.945 | | E(DIHE)=1564.739 E(IMPR)=179.130 E(VDW )=670.175 E(ELEC)=-15617.352 | | E(HARM)=0.000 E(CDIH)=13.395 E(NCS )=0.000 E(NOE )=33.530 | | 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)=72.289 E(kin)=42.707 temperature=3.018 | | Etotal =84.566 grad(E)=0.307 E(BOND)=65.575 E(ANGL)=29.690 | | E(DIHE)=8.039 E(IMPR)=9.998 E(VDW )=28.328 E(ELEC)=64.775 | | E(HARM)=0.000 E(CDIH)=4.213 E(NCS )=0.000 E(NOE )=4.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1229.164 E(kin)=7095.576 temperature=501.356 | | Etotal =-8324.740 grad(E)=35.634 E(BOND)=2292.043 E(ANGL)=2061.927 | | E(DIHE)=1642.400 E(IMPR)=156.754 E(VDW )=635.961 E(ELEC)=-15160.337 | | E(HARM)=0.000 E(CDIH)=12.909 E(NCS )=0.000 E(NOE )=33.604 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=401.849 E(kin)=61.934 temperature=4.376 | | Etotal =410.844 grad(E)=0.618 E(BOND)=88.609 E(ANGL)=51.254 | | E(DIHE)=100.412 E(IMPR)=14.544 E(VDW )=105.944 E(ELEC)=333.192 | | E(HARM)=0.000 E(CDIH)=4.000 E(NCS )=0.000 E(NOE )=5.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 494720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500859 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1855.816 E(kin)=7086.337 temperature=500.703 | | Etotal =-8942.154 grad(E)=34.471 E(BOND)=2285.046 E(ANGL)=2043.293 | | E(DIHE)=1554.817 E(IMPR)=184.523 E(VDW )=590.060 E(ELEC)=-15646.400 | | E(HARM)=0.000 E(CDIH)=10.951 E(NCS )=0.000 E(NOE )=35.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1849.508 E(kin)=7071.670 temperature=499.667 | | Etotal =-8921.178 grad(E)=34.949 E(BOND)=2227.472 E(ANGL)=2040.942 | | E(DIHE)=1564.307 E(IMPR)=177.894 E(VDW )=651.838 E(ELEC)=-15637.633 | | E(HARM)=0.000 E(CDIH)=12.342 E(NCS )=0.000 E(NOE )=41.659 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.472 E(kin)=61.115 temperature=4.318 | | Etotal =64.024 grad(E)=0.504 E(BOND)=70.900 E(ANGL)=47.263 | | E(DIHE)=5.043 E(IMPR)=4.654 E(VDW )=32.068 E(ELEC)=66.788 | | E(HARM)=0.000 E(CDIH)=3.223 E(NCS )=0.000 E(NOE )=6.072 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-1306.707 E(kin)=7092.588 temperature=501.145 | | Etotal =-8399.294 grad(E)=35.549 E(BOND)=2283.972 E(ANGL)=2059.303 | | E(DIHE)=1632.638 E(IMPR)=159.396 E(VDW )=637.946 E(ELEC)=-15219.999 | | E(HARM)=0.000 E(CDIH)=12.838 E(NCS )=0.000 E(NOE )=34.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=428.325 E(kin)=62.336 temperature=4.404 | | Etotal =432.568 grad(E)=0.646 E(BOND)=89.188 E(ANGL)=51.244 | | E(DIHE)=97.429 E(IMPR)=15.384 E(VDW )=99.886 E(ELEC)=350.163 | | E(HARM)=0.000 E(CDIH)=3.916 E(NCS )=0.000 E(NOE )=6.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 502842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508343 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1953.463 E(kin)=7087.683 temperature=500.798 | | Etotal =-9041.145 grad(E)=35.152 E(BOND)=2315.371 E(ANGL)=2050.594 | | E(DIHE)=1544.465 E(IMPR)=190.828 E(VDW )=624.973 E(ELEC)=-15811.620 | | E(HARM)=0.000 E(CDIH)=10.894 E(NCS )=0.000 E(NOE )=33.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1899.752 E(kin)=7090.983 temperature=501.031 | | Etotal =-8990.736 grad(E)=34.856 E(BOND)=2205.431 E(ANGL)=2079.034 | | E(DIHE)=1560.355 E(IMPR)=178.367 E(VDW )=599.763 E(ELEC)=-15659.972 | | E(HARM)=0.000 E(CDIH)=15.126 E(NCS )=0.000 E(NOE )=31.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.037 E(kin)=50.593 temperature=3.575 | | Etotal =58.251 grad(E)=0.390 E(BOND)=68.598 E(ANGL)=37.016 | | E(DIHE)=10.059 E(IMPR)=6.078 E(VDW )=24.624 E(ELEC)=59.501 | | E(HARM)=0.000 E(CDIH)=4.794 E(NCS )=0.000 E(NOE )=4.155 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1372.601 E(kin)=7092.409 temperature=501.132 | | Etotal =-8465.010 grad(E)=35.472 E(BOND)=2275.245 E(ANGL)=2061.496 | | E(DIHE)=1624.607 E(IMPR)=161.504 E(VDW )=633.703 E(ELEC)=-15268.885 | | E(HARM)=0.000 E(CDIH)=13.092 E(NCS )=0.000 E(NOE )=34.228 | | 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 450 steps ----------------------- | E(kin)+E(total)=444.883 E(kin)=61.145 temperature=4.320 | | Etotal =448.609 grad(E)=0.659 E(BOND)=90.569 E(ANGL)=50.248 | | E(DIHE)=94.684 E(IMPR)=15.812 E(VDW )=95.289 E(ELEC)=358.473 | | E(HARM)=0.000 E(CDIH)=4.087 E(NCS )=0.000 E(NOE )=6.312 | | 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 509922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517873 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2039.618 E(kin)=7069.976 temperature=499.547 | | Etotal =-9109.594 grad(E)=34.484 E(BOND)=2170.880 E(ANGL)=2126.598 | | E(DIHE)=1590.267 E(IMPR)=175.475 E(VDW )=575.818 E(ELEC)=-15809.941 | | E(HARM)=0.000 E(CDIH)=13.419 E(NCS )=0.000 E(NOE )=47.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2010.044 E(kin)=7085.416 temperature=500.638 | | Etotal =-9095.460 grad(E)=34.727 E(BOND)=2184.281 E(ANGL)=2056.885 | | E(DIHE)=1560.148 E(IMPR)=171.601 E(VDW )=636.727 E(ELEC)=-15758.940 | | E(HARM)=0.000 E(CDIH)=16.046 E(NCS )=0.000 E(NOE )=37.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.316 E(kin)=51.856 temperature=3.664 | | Etotal =53.170 grad(E)=0.391 E(BOND)=58.086 E(ANGL)=39.250 | | E(DIHE)=16.811 E(IMPR)=4.877 E(VDW )=33.062 E(ELEC)=58.147 | | E(HARM)=0.000 E(CDIH)=3.426 E(NCS )=0.000 E(NOE )=4.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1436.345 E(kin)=7091.710 temperature=501.083 | | Etotal =-8528.055 grad(E)=35.397 E(BOND)=2266.148 E(ANGL)=2061.035 | | E(DIHE)=1618.161 E(IMPR)=162.514 E(VDW )=634.006 E(ELEC)=-15317.890 | | E(HARM)=0.000 E(CDIH)=13.388 E(NCS )=0.000 E(NOE )=34.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=463.415 E(kin)=60.317 temperature=4.262 | | Etotal =466.026 grad(E)=0.676 E(BOND)=92.003 E(ANGL)=49.278 | | E(DIHE)=92.036 E(IMPR)=15.381 E(VDW )=91.006 E(ELEC)=370.951 | | E(HARM)=0.000 E(CDIH)=4.122 E(NCS )=0.000 E(NOE )=6.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 519516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524635 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2089.141 E(kin)=7023.734 temperature=496.280 | | Etotal =-9112.875 grad(E)=35.217 E(BOND)=2267.409 E(ANGL)=2052.614 | | E(DIHE)=1515.382 E(IMPR)=209.727 E(VDW )=653.601 E(ELEC)=-15867.386 | | E(HARM)=0.000 E(CDIH)=13.954 E(NCS )=0.000 E(NOE )=41.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2011.142 E(kin)=7083.865 temperature=500.528 | | Etotal =-9095.007 grad(E)=34.711 E(BOND)=2188.741 E(ANGL)=2077.523 | | E(DIHE)=1560.430 E(IMPR)=195.236 E(VDW )=573.707 E(ELEC)=-15745.394 | | E(HARM)=0.000 E(CDIH)=15.641 E(NCS )=0.000 E(NOE )=39.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.580 E(kin)=58.429 temperature=4.128 | | Etotal =71.317 grad(E)=0.411 E(BOND)=59.372 E(ANGL)=33.130 | | E(DIHE)=20.650 E(IMPR)=7.366 E(VDW )=43.283 E(ELEC)=58.217 | | E(HARM)=0.000 E(CDIH)=3.494 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 550 steps ----------------------------- | E(kin)+E(total)=-1488.599 E(kin)=7090.997 temperature=501.032 | | Etotal =-8579.596 grad(E)=35.335 E(BOND)=2259.111 E(ANGL)=2062.534 | | E(DIHE)=1612.913 E(IMPR)=165.489 E(VDW )=628.524 E(ELEC)=-15356.754 | | E(HARM)=0.000 E(CDIH)=13.592 E(NCS )=0.000 E(NOE )=34.995 | | 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 550 steps ----------------------- | E(kin)+E(total)=471.859 E(kin)=60.190 temperature=4.253 | | Etotal =473.776 grad(E)=0.685 E(BOND)=92.254 E(ANGL)=48.268 | | E(DIHE)=89.526 E(IMPR)=17.564 E(VDW )=89.443 E(ELEC)=374.843 | | E(HARM)=0.000 E(CDIH)=4.120 E(NCS )=0.000 E(NOE )=6.523 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 526384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533810 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2246.576 E(kin)=7057.070 temperature=498.635 | | Etotal =-9303.645 grad(E)=34.615 E(BOND)=2201.082 E(ANGL)=2034.102 | | E(DIHE)=1500.032 E(IMPR)=202.469 E(VDW )=639.086 E(ELEC)=-15930.699 | | E(HARM)=0.000 E(CDIH)=18.390 E(NCS )=0.000 E(NOE )=31.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2162.457 E(kin)=7095.517 temperature=501.352 | | Etotal =-9257.973 grad(E)=34.573 E(BOND)=2172.893 E(ANGL)=2024.224 | | E(DIHE)=1518.809 E(IMPR)=201.185 E(VDW )=578.721 E(ELEC)=-15810.766 | | E(HARM)=0.000 E(CDIH)=15.876 E(NCS )=0.000 E(NOE )=41.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.440 E(kin)=44.639 temperature=3.154 | | Etotal =57.690 grad(E)=0.199 E(BOND)=59.150 E(ANGL)=32.626 | | E(DIHE)=9.424 E(IMPR)=5.359 E(VDW )=45.725 E(ELEC)=81.653 | | E(HARM)=0.000 E(CDIH)=3.996 E(NCS )=0.000 E(NOE )=4.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1544.754 E(kin)=7091.374 temperature=501.059 | | Etotal =-8636.128 grad(E)=35.271 E(BOND)=2251.927 E(ANGL)=2059.341 | | E(DIHE)=1605.071 E(IMPR)=168.463 E(VDW )=624.374 E(ELEC)=-15394.588 | | E(HARM)=0.000 E(CDIH)=13.783 E(NCS )=0.000 E(NOE )=35.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=488.794 E(kin)=59.064 temperature=4.173 | | Etotal =491.110 grad(E)=0.691 E(BOND)=93.064 E(ANGL)=48.337 | | E(DIHE)=89.615 E(IMPR)=19.558 E(VDW )=87.733 E(ELEC)=380.919 | | E(HARM)=0.000 E(CDIH)=4.158 E(NCS )=0.000 E(NOE )=6.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 535505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2328.713 E(kin)=7092.404 temperature=501.132 | | Etotal =-9421.117 grad(E)=34.582 E(BOND)=2183.932 E(ANGL)=1987.047 | | E(DIHE)=1508.076 E(IMPR)=190.027 E(VDW )=612.147 E(ELEC)=-15957.110 | | E(HARM)=0.000 E(CDIH)=13.441 E(NCS )=0.000 E(NOE )=41.323 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2266.796 E(kin)=7087.002 temperature=500.750 | | Etotal =-9353.798 grad(E)=34.586 E(BOND)=2172.509 E(ANGL)=2026.072 | | E(DIHE)=1503.672 E(IMPR)=186.261 E(VDW )=644.050 E(ELEC)=-15935.178 | | E(HARM)=0.000 E(CDIH)=14.859 E(NCS )=0.000 E(NOE )=33.955 | | 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)=55.203 E(kin)=44.081 temperature=3.115 | | Etotal =70.513 grad(E)=0.194 E(BOND)=67.021 E(ANGL)=37.585 | | E(DIHE)=4.792 E(IMPR)=8.094 E(VDW )=21.698 E(ELEC)=60.903 | | E(HARM)=0.000 E(CDIH)=4.291 E(NCS )=0.000 E(NOE )=5.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1600.296 E(kin)=7091.037 temperature=501.035 | | Etotal =-8691.333 grad(E)=35.219 E(BOND)=2245.817 E(ANGL)=2056.782 | | E(DIHE)=1597.271 E(IMPR)=169.832 E(VDW )=625.887 E(ELEC)=-15436.172 | | E(HARM)=0.000 E(CDIH)=13.866 E(NCS )=0.000 E(NOE )=35.384 | | 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 650 steps ----------------------- | E(kin)+E(total)=507.734 E(kin)=58.060 temperature=4.102 | | Etotal =509.500 grad(E)=0.691 E(BOND)=93.745 E(ANGL)=48.415 | | E(DIHE)=90.249 E(IMPR)=19.510 E(VDW )=84.668 E(ELEC)=393.667 | | E(HARM)=0.000 E(CDIH)=4.178 E(NCS )=0.000 E(NOE )=6.565 | | 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 541582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547037 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2332.374 E(kin)=7155.997 temperature=505.625 | | Etotal =-9488.371 grad(E)=33.941 E(BOND)=2133.833 E(ANGL)=1979.874 | | E(DIHE)=1496.130 E(IMPR)=179.030 E(VDW )=637.841 E(ELEC)=-15961.603 | | E(HARM)=0.000 E(CDIH)=9.333 E(NCS )=0.000 E(NOE )=37.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2356.543 E(kin)=7077.174 temperature=500.056 | | Etotal =-9433.716 grad(E)=34.410 E(BOND)=2157.577 E(ANGL)=2035.616 | | E(DIHE)=1508.938 E(IMPR)=180.996 E(VDW )=611.088 E(ELEC)=-15981.691 | | E(HARM)=0.000 E(CDIH)=14.479 E(NCS )=0.000 E(NOE )=39.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.945 E(kin)=37.303 temperature=2.636 | | Etotal =40.336 grad(E)=0.166 E(BOND)=51.498 E(ANGL)=27.943 | | E(DIHE)=7.365 E(IMPR)=6.002 E(VDW )=23.840 E(ELEC)=35.550 | | E(HARM)=0.000 E(CDIH)=3.802 E(NCS )=0.000 E(NOE )=6.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1654.313 E(kin)=7090.047 temperature=500.965 | | Etotal =-8744.360 grad(E)=35.161 E(BOND)=2239.515 E(ANGL)=2055.270 | | E(DIHE)=1590.961 E(IMPR)=170.630 E(VDW )=624.830 E(ELEC)=-15475.138 | | E(HARM)=0.000 E(CDIH)=13.909 E(NCS )=0.000 E(NOE )=35.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=526.641 E(kin)=56.942 temperature=4.023 | | Etotal =526.991 grad(E)=0.699 E(BOND)=94.161 E(ANGL)=47.561 | | E(DIHE)=89.914 E(IMPR)=19.086 E(VDW )=81.925 E(ELEC)=404.639 | | E(HARM)=0.000 E(CDIH)=4.155 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 548229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551250 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2278.376 E(kin)=7120.270 temperature=503.101 | | Etotal =-9398.647 grad(E)=34.636 E(BOND)=2166.856 E(ANGL)=2041.832 | | E(DIHE)=1497.807 E(IMPR)=168.257 E(VDW )=524.717 E(ELEC)=-15857.505 | | E(HARM)=0.000 E(CDIH)=16.364 E(NCS )=0.000 E(NOE )=43.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2321.164 E(kin)=7070.313 temperature=499.571 | | Etotal =-9391.477 grad(E)=34.503 E(BOND)=2160.387 E(ANGL)=2043.832 | | E(DIHE)=1504.921 E(IMPR)=176.223 E(VDW )=621.838 E(ELEC)=-15949.796 | | E(HARM)=0.000 E(CDIH)=15.033 E(NCS )=0.000 E(NOE )=36.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.889 E(kin)=35.030 temperature=2.475 | | Etotal =42.656 grad(E)=0.267 E(BOND)=54.477 E(ANGL)=29.608 | | E(DIHE)=11.341 E(IMPR)=5.094 E(VDW )=44.126 E(ELEC)=62.136 | | E(HARM)=0.000 E(CDIH)=3.443 E(NCS )=0.000 E(NOE )=6.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1698.770 E(kin)=7088.731 temperature=500.872 | | Etotal =-8787.502 grad(E)=35.117 E(BOND)=2234.239 E(ANGL)=2054.508 | | E(DIHE)=1585.225 E(IMPR)=171.003 E(VDW )=624.631 E(ELEC)=-15506.782 | | E(HARM)=0.000 E(CDIH)=13.984 E(NCS )=0.000 E(NOE )=35.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=535.321 E(kin)=55.966 temperature=3.954 | | Etotal =534.212 grad(E)=0.698 E(BOND)=94.141 E(ANGL)=46.668 | | E(DIHE)=89.525 E(IMPR)=18.538 E(VDW )=79.967 E(ELEC)=408.770 | | E(HARM)=0.000 E(CDIH)=4.121 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 552411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555961 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2268.015 E(kin)=7075.023 temperature=499.904 | | Etotal =-9343.038 grad(E)=34.526 E(BOND)=2143.582 E(ANGL)=2041.190 | | E(DIHE)=1501.520 E(IMPR)=167.733 E(VDW )=472.478 E(ELEC)=-15722.212 | | E(HARM)=0.000 E(CDIH)=19.377 E(NCS )=0.000 E(NOE )=33.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2279.918 E(kin)=7073.848 temperature=499.821 | | Etotal =-9353.767 grad(E)=34.554 E(BOND)=2169.812 E(ANGL)=2024.288 | | E(DIHE)=1487.227 E(IMPR)=170.892 E(VDW )=532.778 E(ELEC)=-15788.435 | | E(HARM)=0.000 E(CDIH)=14.895 E(NCS )=0.000 E(NOE )=34.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.484 E(kin)=37.662 temperature=2.661 | | Etotal =43.604 grad(E)=0.211 E(BOND)=50.171 E(ANGL)=28.288 | | E(DIHE)=7.958 E(IMPR)=5.531 E(VDW )=29.057 E(ELEC)=50.702 | | E(HARM)=0.000 E(CDIH)=4.455 E(NCS )=0.000 E(NOE )=7.695 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-1735.092 E(kin)=7087.801 temperature=500.806 | | Etotal =-8822.893 grad(E)=35.082 E(BOND)=2230.213 E(ANGL)=2052.619 | | E(DIHE)=1579.100 E(IMPR)=170.996 E(VDW )=618.890 E(ELEC)=-15524.385 | | E(HARM)=0.000 E(CDIH)=14.041 E(NCS )=0.000 E(NOE )=35.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=537.110 E(kin)=55.119 temperature=3.895 | | Etotal =535.213 grad(E)=0.692 E(BOND)=93.323 E(ANGL)=46.317 | | E(DIHE)=89.891 E(IMPR)=18.003 E(VDW )=80.883 E(ELEC)=401.819 | | E(HARM)=0.000 E(CDIH)=4.149 E(NCS )=0.000 E(NOE )=6.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559230 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2293.435 E(kin)=6990.247 temperature=493.914 | | Etotal =-9283.681 grad(E)=34.976 E(BOND)=2136.515 E(ANGL)=2072.369 | | E(DIHE)=1499.735 E(IMPR)=171.130 E(VDW )=454.898 E(ELEC)=-15673.763 | | E(HARM)=0.000 E(CDIH)=14.583 E(NCS )=0.000 E(NOE )=40.851 | | 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)=-2286.451 E(kin)=7078.910 temperature=500.178 | | Etotal =-9365.361 grad(E)=34.570 E(BOND)=2163.941 E(ANGL)=2014.687 | | E(DIHE)=1508.215 E(IMPR)=171.001 E(VDW )=476.441 E(ELEC)=-15749.975 | | E(HARM)=0.000 E(CDIH)=15.494 E(NCS )=0.000 E(NOE )=34.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.867 E(kin)=47.378 temperature=3.348 | | Etotal =51.996 grad(E)=0.295 E(BOND)=52.219 E(ANGL)=28.530 | | E(DIHE)=5.918 E(IMPR)=7.394 E(VDW )=12.684 E(ELEC)=47.206 | | E(HARM)=0.000 E(CDIH)=4.612 E(NCS )=0.000 E(NOE )=5.599 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1767.525 E(kin)=7087.278 temperature=500.770 | | Etotal =-8854.803 grad(E)=35.052 E(BOND)=2226.314 E(ANGL)=2050.388 | | E(DIHE)=1574.931 E(IMPR)=170.996 E(VDW )=610.511 E(ELEC)=-15537.655 | | E(HARM)=0.000 E(CDIH)=14.127 E(NCS )=0.000 E(NOE )=35.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=537.023 E(kin)=54.734 temperature=3.867 | | Etotal =534.840 grad(E)=0.686 E(BOND)=92.739 E(ANGL)=46.332 | | E(DIHE)=88.800 E(IMPR)=17.557 E(VDW )=85.383 E(ELEC)=393.586 | | E(HARM)=0.000 E(CDIH)=4.192 E(NCS )=0.000 E(NOE )=6.645 | | 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 560545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563757 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2333.009 E(kin)=7001.881 temperature=494.736 | | Etotal =-9334.890 grad(E)=34.865 E(BOND)=2127.259 E(ANGL)=1991.992 | | E(DIHE)=1519.433 E(IMPR)=167.448 E(VDW )=468.279 E(ELEC)=-15666.041 | | E(HARM)=0.000 E(CDIH)=19.827 E(NCS )=0.000 E(NOE )=36.914 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2256.887 E(kin)=7081.276 temperature=500.345 | | Etotal =-9338.163 grad(E)=34.624 E(BOND)=2167.572 E(ANGL)=2007.593 | | E(DIHE)=1502.219 E(IMPR)=172.068 E(VDW )=428.205 E(ELEC)=-15664.451 | | E(HARM)=0.000 E(CDIH)=13.270 E(NCS )=0.000 E(NOE )=35.360 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.292 E(kin)=49.164 temperature=3.474 | | Etotal =67.978 grad(E)=0.365 E(BOND)=40.346 E(ANGL)=42.945 | | E(DIHE)=12.658 E(IMPR)=8.348 E(VDW )=30.644 E(ELEC)=28.942 | | E(HARM)=0.000 E(CDIH)=4.748 E(NCS )=0.000 E(NOE )=2.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1794.712 E(kin)=7086.945 temperature=500.746 | | Etotal =-8881.656 grad(E)=35.028 E(BOND)=2223.051 E(ANGL)=2048.010 | | E(DIHE)=1570.891 E(IMPR)=171.056 E(VDW )=600.382 E(ELEC)=-15544.699 | | E(HARM)=0.000 E(CDIH)=14.079 E(NCS )=0.000 E(NOE )=35.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=533.897 E(kin)=54.457 temperature=3.848 | | Etotal =531.674 grad(E)=0.679 E(BOND)=91.620 E(ANGL)=47.180 | | E(DIHE)=87.941 E(IMPR)=17.177 E(VDW )=93.173 E(ELEC)=383.658 | | E(HARM)=0.000 E(CDIH)=4.229 E(NCS )=0.000 E(NOE )=6.489 | | 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 564659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566864 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2413.537 E(kin)=7137.566 temperature=504.323 | | Etotal =-9551.103 grad(E)=34.313 E(BOND)=2129.627 E(ANGL)=2029.782 | | E(DIHE)=1508.895 E(IMPR)=172.193 E(VDW )=555.767 E(ELEC)=-15988.747 | | E(HARM)=0.000 E(CDIH)=16.738 E(NCS )=0.000 E(NOE )=24.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2308.175 E(kin)=7088.996 temperature=500.891 | | Etotal =-9397.171 grad(E)=34.626 E(BOND)=2166.024 E(ANGL)=2005.013 | | E(DIHE)=1515.111 E(IMPR)=165.702 E(VDW )=498.087 E(ELEC)=-15790.382 | | E(HARM)=0.000 E(CDIH)=12.502 E(NCS )=0.000 E(NOE )=30.771 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.377 E(kin)=52.053 temperature=3.678 | | Etotal =74.392 grad(E)=0.375 E(BOND)=40.031 E(ANGL)=42.112 | | E(DIHE)=7.622 E(IMPR)=4.016 E(VDW )=43.739 E(ELEC)=106.510 | | E(HARM)=0.000 E(CDIH)=3.477 E(NCS )=0.000 E(NOE )=6.020 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-1821.736 E(kin)=7087.053 temperature=500.754 | | Etotal =-8908.789 grad(E)=35.007 E(BOND)=2220.049 E(ANGL)=2045.747 | | E(DIHE)=1567.955 E(IMPR)=170.774 E(VDW )=594.998 E(ELEC)=-15557.630 | | E(HARM)=0.000 E(CDIH)=13.996 E(NCS )=0.000 E(NOE )=35.321 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=532.224 E(kin)=54.335 temperature=3.839 | | Etotal =530.417 grad(E)=0.672 E(BOND)=90.547 E(ANGL)=47.899 | | E(DIHE)=86.515 E(IMPR)=16.787 E(VDW )=94.057 E(ELEC)=378.224 | | E(HARM)=0.000 E(CDIH)=4.207 E(NCS )=0.000 E(NOE )=6.553 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 567707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569663 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2511.393 E(kin)=7038.895 temperature=497.351 | | Etotal =-9550.288 grad(E)=33.929 E(BOND)=2119.603 E(ANGL)=1955.573 | | E(DIHE)=1518.681 E(IMPR)=157.504 E(VDW )=552.727 E(ELEC)=-15897.616 | | E(HARM)=0.000 E(CDIH)=14.165 E(NCS )=0.000 E(NOE )=29.074 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2450.839 E(kin)=7084.410 temperature=500.567 | | Etotal =-9535.249 grad(E)=34.471 E(BOND)=2160.825 E(ANGL)=2036.290 | | E(DIHE)=1501.659 E(IMPR)=167.712 E(VDW )=556.824 E(ELEC)=-16005.499 | | E(HARM)=0.000 E(CDIH)=13.569 E(NCS )=0.000 E(NOE )=33.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.450 E(kin)=42.791 temperature=3.023 | | Etotal =52.776 grad(E)=0.316 E(BOND)=39.835 E(ANGL)=34.090 | | E(DIHE)=8.179 E(IMPR)=3.951 E(VDW )=31.578 E(ELEC)=42.909 | | E(HARM)=0.000 E(CDIH)=3.401 E(NCS )=0.000 E(NOE )=6.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1853.191 E(kin)=7086.921 temperature=500.744 | | Etotal =-8940.112 grad(E)=34.980 E(BOND)=2217.088 E(ANGL)=2045.274 | | E(DIHE)=1564.641 E(IMPR)=170.621 E(VDW )=593.090 E(ELEC)=-15580.023 | | E(HARM)=0.000 E(CDIH)=13.975 E(NCS )=0.000 E(NOE )=35.223 | | E(COUP)=0.000 E(CARB)=0.000 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)=536.608 E(kin)=53.820 temperature=3.803 | | Etotal =534.841 grad(E)=0.669 E(BOND)=89.637 E(ANGL)=47.349 | | E(DIHE)=85.573 E(IMPR)=16.399 E(VDW )=92.323 E(ELEC)=381.472 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=6.583 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 570334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572191 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2410.675 E(kin)=7032.261 temperature=496.882 | | Etotal =-9442.936 grad(E)=34.437 E(BOND)=2170.402 E(ANGL)=2000.626 | | E(DIHE)=1532.027 E(IMPR)=156.459 E(VDW )=471.393 E(ELEC)=-15852.273 | | E(HARM)=0.000 E(CDIH)=30.210 E(NCS )=0.000 E(NOE )=48.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2367.665 E(kin)=7064.872 temperature=499.186 | | Etotal =-9432.537 grad(E)=34.553 E(BOND)=2171.273 E(ANGL)=1983.689 | | E(DIHE)=1530.047 E(IMPR)=156.024 E(VDW )=526.755 E(ELEC)=-15852.512 | | E(HARM)=0.000 E(CDIH)=17.437 E(NCS )=0.000 E(NOE )=34.749 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.323 E(kin)=79.019 temperature=5.583 | | Etotal =84.332 grad(E)=0.396 E(BOND)=35.984 E(ANGL)=41.238 | | E(DIHE)=5.672 E(IMPR)=5.976 E(VDW )=29.719 E(ELEC)=52.129 | | E(HARM)=0.000 E(CDIH)=5.219 E(NCS )=0.000 E(NOE )=8.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1877.690 E(kin)=7085.871 temperature=500.670 | | Etotal =-8963.561 grad(E)=34.960 E(BOND)=2214.907 E(ANGL)=2042.342 | | E(DIHE)=1562.993 E(IMPR)=169.926 E(VDW )=589.931 E(ELEC)=-15592.999 | | E(HARM)=0.000 E(CDIH)=14.140 E(NCS )=0.000 E(NOE )=35.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=535.192 E(kin)=55.480 temperature=3.920 | | Etotal =532.700 grad(E)=0.665 E(BOND)=88.369 E(ANGL)=48.869 | | E(DIHE)=83.844 E(IMPR)=16.355 E(VDW )=91.429 E(ELEC)=376.945 | | E(HARM)=0.000 E(CDIH)=4.291 E(NCS )=0.000 E(NOE )=6.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573984 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2468.099 E(kin)=7151.715 temperature=505.322 | | Etotal =-9619.814 grad(E)=34.139 E(BOND)=2118.867 E(ANGL)=1998.793 | | E(DIHE)=1485.809 E(IMPR)=167.272 E(VDW )=343.103 E(ELEC)=-15791.480 | | E(HARM)=0.000 E(CDIH)=16.276 E(NCS )=0.000 E(NOE )=41.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2422.511 E(kin)=7086.652 temperature=500.725 | | Etotal =-9509.164 grad(E)=34.393 E(BOND)=2160.141 E(ANGL)=2012.429 | | E(DIHE)=1498.159 E(IMPR)=168.302 E(VDW )=464.987 E(ELEC)=-15866.652 | | E(HARM)=0.000 E(CDIH)=15.423 E(NCS )=0.000 E(NOE )=38.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.586 E(kin)=35.795 temperature=2.529 | | Etotal =46.518 grad(E)=0.311 E(BOND)=35.856 E(ANGL)=28.623 | | E(DIHE)=19.032 E(IMPR)=5.613 E(VDW )=47.825 E(ELEC)=45.355 | | E(HARM)=0.000 E(CDIH)=4.015 E(NCS )=0.000 E(NOE )=9.051 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-1902.454 E(kin)=7085.906 temperature=500.673 | | Etotal =-8988.361 grad(E)=34.934 E(BOND)=2212.417 E(ANGL)=2040.982 | | E(DIHE)=1560.046 E(IMPR)=169.852 E(VDW )=584.252 E(ELEC)=-15605.438 | | E(HARM)=0.000 E(CDIH)=14.198 E(NCS )=0.000 E(NOE )=35.330 | | 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 1100 steps ----------------------- | E(kin)+E(total)=535.089 E(kin)=54.739 temperature=3.868 | | Etotal =532.809 grad(E)=0.664 E(BOND)=87.423 E(ANGL)=48.535 | | E(DIHE)=83.121 E(IMPR)=16.028 E(VDW )=93.598 E(ELEC)=372.790 | | E(HARM)=0.000 E(CDIH)=4.288 E(NCS )=0.000 E(NOE )=6.811 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 574518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575936 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2463.216 E(kin)=7143.006 temperature=504.707 | | Etotal =-9606.222 grad(E)=34.486 E(BOND)=2157.118 E(ANGL)=1986.902 | | E(DIHE)=1484.769 E(IMPR)=159.400 E(VDW )=440.406 E(ELEC)=-15873.855 | | E(HARM)=0.000 E(CDIH)=14.954 E(NCS )=0.000 E(NOE )=24.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2449.568 E(kin)=7076.706 temperature=500.023 | | Etotal =-9526.274 grad(E)=34.408 E(BOND)=2153.206 E(ANGL)=2004.416 | | E(DIHE)=1483.368 E(IMPR)=165.682 E(VDW )=394.669 E(ELEC)=-15773.967 | | E(HARM)=0.000 E(CDIH)=15.128 E(NCS )=0.000 E(NOE )=31.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.371 E(kin)=45.149 temperature=3.190 | | Etotal =54.244 grad(E)=0.192 E(BOND)=28.007 E(ANGL)=29.421 | | E(DIHE)=10.206 E(IMPR)=4.199 E(VDW )=52.100 E(ELEC)=37.472 | | E(HARM)=0.000 E(CDIH)=3.865 E(NCS )=0.000 E(NOE )=4.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1926.242 E(kin)=7085.506 temperature=500.644 | | Etotal =-9011.748 grad(E)=34.911 E(BOND)=2209.843 E(ANGL)=2039.392 | | E(DIHE)=1556.712 E(IMPR)=169.670 E(VDW )=576.009 E(ELEC)=-15612.765 | | E(HARM)=0.000 E(CDIH)=14.238 E(NCS )=0.000 E(NOE )=35.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=535.145 E(kin)=54.390 temperature=3.843 | | Etotal =532.638 grad(E)=0.659 E(BOND)=86.547 E(ANGL)=48.440 | | E(DIHE)=82.811 E(IMPR)=15.723 E(VDW )=99.962 E(ELEC)=366.295 | | E(HARM)=0.000 E(CDIH)=4.274 E(NCS )=0.000 E(NOE )=6.776 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 576127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577105 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2474.026 E(kin)=7110.714 temperature=502.425 | | Etotal =-9584.740 grad(E)=34.004 E(BOND)=2172.862 E(ANGL)=1976.396 | | E(DIHE)=1472.186 E(IMPR)=154.578 E(VDW )=374.560 E(ELEC)=-15771.553 | | E(HARM)=0.000 E(CDIH)=16.039 E(NCS )=0.000 E(NOE )=20.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2550.226 E(kin)=7076.094 temperature=499.979 | | Etotal =-9626.320 grad(E)=34.299 E(BOND)=2148.992 E(ANGL)=1971.193 | | E(DIHE)=1469.617 E(IMPR)=153.273 E(VDW )=420.983 E(ELEC)=-15836.183 | | E(HARM)=0.000 E(CDIH)=14.129 E(NCS )=0.000 E(NOE )=31.676 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.610 E(kin)=51.154 temperature=3.614 | | Etotal =66.772 grad(E)=0.173 E(BOND)=30.791 E(ANGL)=30.175 | | E(DIHE)=14.011 E(IMPR)=4.216 E(VDW )=19.432 E(ELEC)=77.258 | | E(HARM)=0.000 E(CDIH)=4.868 E(NCS )=0.000 E(NOE )=5.322 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1952.241 E(kin)=7085.114 temperature=500.617 | | Etotal =-9037.355 grad(E)=34.885 E(BOND)=2207.307 E(ANGL)=2036.550 | | E(DIHE)=1553.083 E(IMPR)=168.987 E(VDW )=569.550 E(ELEC)=-15622.074 | | E(HARM)=0.000 E(CDIH)=14.234 E(NCS )=0.000 E(NOE )=35.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=538.607 E(kin)=54.291 temperature=3.836 | | Etotal =535.864 grad(E)=0.658 E(BOND)=85.823 E(ANGL)=49.723 | | E(DIHE)=82.964 E(IMPR)=15.760 E(VDW )=102.720 E(ELEC)=361.695 | | E(HARM)=0.000 E(CDIH)=4.301 E(NCS )=0.000 E(NOE )=6.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578392 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2360.680 E(kin)=7192.781 temperature=508.224 | | Etotal =-9553.461 grad(E)=33.933 E(BOND)=2124.457 E(ANGL)=1971.979 | | E(DIHE)=1500.751 E(IMPR)=153.302 E(VDW )=546.646 E(ELEC)=-15896.511 | | E(HARM)=0.000 E(CDIH)=13.721 E(NCS )=0.000 E(NOE )=32.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2427.108 E(kin)=7064.200 temperature=499.139 | | Etotal =-9491.308 grad(E)=34.371 E(BOND)=2149.068 E(ANGL)=2006.416 | | E(DIHE)=1477.733 E(IMPR)=155.259 E(VDW )=449.875 E(ELEC)=-15773.265 | | E(HARM)=0.000 E(CDIH)=16.004 E(NCS )=0.000 E(NOE )=27.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.171 E(kin)=50.725 temperature=3.584 | | Etotal =69.800 grad(E)=0.222 E(BOND)=37.977 E(ANGL)=30.222 | | E(DIHE)=9.425 E(IMPR)=3.994 E(VDW )=44.934 E(ELEC)=33.890 | | E(HARM)=0.000 E(CDIH)=4.406 E(NCS )=0.000 E(NOE )=4.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1971.236 E(kin)=7084.277 temperature=500.558 | | Etotal =-9055.513 grad(E)=34.865 E(BOND)=2204.978 E(ANGL)=2035.345 | | E(DIHE)=1550.069 E(IMPR)=168.438 E(VDW )=564.763 E(ELEC)=-15628.122 | | E(HARM)=0.000 E(CDIH)=14.305 E(NCS )=0.000 E(NOE )=34.711 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=535.972 E(kin)=54.308 temperature=3.837 | | Etotal =532.703 grad(E)=0.654 E(BOND)=85.199 E(ANGL)=49.446 | | E(DIHE)=82.640 E(IMPR)=15.695 E(VDW )=103.731 E(ELEC)=355.688 | | E(HARM)=0.000 E(CDIH)=4.319 E(NCS )=0.000 E(NOE )=6.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578572 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2290.489 E(kin)=7071.216 temperature=499.635 | | Etotal =-9361.705 grad(E)=34.639 E(BOND)=2192.088 E(ANGL)=1992.398 | | E(DIHE)=1491.382 E(IMPR)=156.801 E(VDW )=463.176 E(ELEC)=-15705.144 | | E(HARM)=0.000 E(CDIH)=9.750 E(NCS )=0.000 E(NOE )=37.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2331.530 E(kin)=7065.741 temperature=499.248 | | Etotal =-9397.272 grad(E)=34.599 E(BOND)=2170.782 E(ANGL)=2026.932 | | E(DIHE)=1499.996 E(IMPR)=155.356 E(VDW )=526.166 E(ELEC)=-15823.569 | | E(HARM)=0.000 E(CDIH)=13.676 E(NCS )=0.000 E(NOE )=33.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.563 E(kin)=32.361 temperature=2.287 | | Etotal =48.949 grad(E)=0.204 E(BOND)=29.678 E(ANGL)=32.394 | | E(DIHE)=5.827 E(IMPR)=3.069 E(VDW )=55.305 E(ELEC)=104.633 | | E(HARM)=0.000 E(CDIH)=3.617 E(NCS )=0.000 E(NOE )=3.072 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-1985.094 E(kin)=7083.565 temperature=500.507 | | Etotal =-9068.658 grad(E)=34.855 E(BOND)=2203.663 E(ANGL)=2035.022 | | E(DIHE)=1548.143 E(IMPR)=167.935 E(VDW )=563.278 E(ELEC)=-15635.639 | | E(HARM)=0.000 E(CDIH)=14.280 E(NCS )=0.000 E(NOE )=34.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=530.168 E(kin)=53.749 temperature=3.798 | | Etotal =526.564 grad(E)=0.645 E(BOND)=84.005 E(ANGL)=48.927 | | E(DIHE)=81.613 E(IMPR)=15.606 E(VDW )=102.562 E(ELEC)=351.400 | | E(HARM)=0.000 E(CDIH)=4.296 E(NCS )=0.000 E(NOE )=6.746 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 578690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578737 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2426.282 E(kin)=7006.097 temperature=495.033 | | Etotal =-9432.378 grad(E)=35.052 E(BOND)=2174.320 E(ANGL)=2065.048 | | E(DIHE)=1484.006 E(IMPR)=156.008 E(VDW )=337.195 E(ELEC)=-15681.950 | | E(HARM)=0.000 E(CDIH)=7.268 E(NCS )=0.000 E(NOE )=25.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2348.851 E(kin)=7093.092 temperature=501.180 | | Etotal =-9441.943 grad(E)=34.550 E(BOND)=2160.596 E(ANGL)=2025.283 | | E(DIHE)=1494.914 E(IMPR)=161.285 E(VDW )=424.734 E(ELEC)=-15753.667 | | E(HARM)=0.000 E(CDIH)=10.727 E(NCS )=0.000 E(NOE )=34.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.210 E(kin)=33.092 temperature=2.338 | | Etotal =58.456 grad(E)=0.315 E(BOND)=38.966 E(ANGL)=33.846 | | E(DIHE)=10.549 E(IMPR)=6.544 E(VDW )=52.382 E(ELEC)=31.681 | | E(HARM)=0.000 E(CDIH)=3.087 E(NCS )=0.000 E(NOE )=6.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1998.566 E(kin)=7083.917 temperature=500.532 | | Etotal =-9082.483 grad(E)=34.843 E(BOND)=2202.068 E(ANGL)=2034.661 | | E(DIHE)=1546.172 E(IMPR)=167.689 E(VDW )=558.147 E(ELEC)=-15640.010 | | E(HARM)=0.000 E(CDIH)=14.149 E(NCS )=0.000 E(NOE )=34.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=524.849 E(kin)=53.157 temperature=3.756 | | Etotal =521.629 grad(E)=0.638 E(BOND)=83.174 E(ANGL)=48.487 | | E(DIHE)=80.741 E(IMPR)=15.417 E(VDW )=104.478 E(ELEC)=345.605 | | E(HARM)=0.000 E(CDIH)=4.310 E(NCS )=0.000 E(NOE )=6.737 | | 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 578900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579530 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2472.479 E(kin)=7115.795 temperature=502.784 | | Etotal =-9588.274 grad(E)=34.661 E(BOND)=2146.026 E(ANGL)=1983.362 | | E(DIHE)=1474.291 E(IMPR)=154.398 E(VDW )=335.074 E(ELEC)=-15721.120 | | E(HARM)=0.000 E(CDIH)=11.784 E(NCS )=0.000 E(NOE )=27.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2402.327 E(kin)=7084.305 temperature=500.559 | | Etotal =-9486.632 grad(E)=34.575 E(BOND)=2156.077 E(ANGL)=2005.273 | | E(DIHE)=1478.185 E(IMPR)=157.849 E(VDW )=298.550 E(ELEC)=-15625.468 | | E(HARM)=0.000 E(CDIH)=12.521 E(NCS )=0.000 E(NOE )=30.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.311 E(kin)=40.563 temperature=2.866 | | Etotal =50.603 grad(E)=0.217 E(BOND)=33.953 E(ANGL)=35.695 | | E(DIHE)=9.997 E(IMPR)=4.939 E(VDW )=30.153 E(ELEC)=50.417 | | E(HARM)=0.000 E(CDIH)=3.867 E(NCS )=0.000 E(NOE )=3.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2012.986 E(kin)=7083.931 temperature=500.533 | | Etotal =-9096.917 grad(E)=34.834 E(BOND)=2200.425 E(ANGL)=2033.611 | | E(DIHE)=1543.744 E(IMPR)=167.337 E(VDW )=548.875 E(ELEC)=-15639.491 | | E(HARM)=0.000 E(CDIH)=14.091 E(NCS )=0.000 E(NOE )=34.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=520.824 E(kin)=52.759 temperature=3.728 | | Etotal =517.779 grad(E)=0.630 E(BOND)=82.370 E(ANGL)=48.397 | | E(DIHE)=80.306 E(IMPR)=15.277 E(VDW )=113.486 E(ELEC)=339.521 | | E(HARM)=0.000 E(CDIH)=4.305 E(NCS )=0.000 E(NOE )=6.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580470 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2520.565 E(kin)=7035.920 temperature=497.141 | | Etotal =-9556.485 grad(E)=34.705 E(BOND)=2179.743 E(ANGL)=1984.876 | | E(DIHE)=1461.749 E(IMPR)=166.967 E(VDW )=451.895 E(ELEC)=-15840.761 | | E(HARM)=0.000 E(CDIH)=11.096 E(NCS )=0.000 E(NOE )=27.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2458.373 E(kin)=7080.497 temperature=500.290 | | Etotal =-9538.869 grad(E)=34.486 E(BOND)=2148.417 E(ANGL)=1978.250 | | E(DIHE)=1478.922 E(IMPR)=159.385 E(VDW )=420.668 E(ELEC)=-15769.158 | | E(HARM)=0.000 E(CDIH)=12.495 E(NCS )=0.000 E(NOE )=32.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.089 E(kin)=40.437 temperature=2.857 | | Etotal =49.957 grad(E)=0.213 E(BOND)=28.755 E(ANGL)=29.331 | | E(DIHE)=11.516 E(IMPR)=5.410 E(VDW )=34.947 E(ELEC)=47.673 | | E(HARM)=0.000 E(CDIH)=4.255 E(NCS )=0.000 E(NOE )=6.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2028.344 E(kin)=7083.813 temperature=500.525 | | Etotal =-9112.157 grad(E)=34.822 E(BOND)=2198.632 E(ANGL)=2031.702 | | E(DIHE)=1541.509 E(IMPR)=167.063 E(VDW )=544.455 E(ELEC)=-15643.962 | | E(HARM)=0.000 E(CDIH)=14.036 E(NCS )=0.000 E(NOE )=34.409 | | 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 1450 steps ----------------------- | E(kin)+E(total)=518.204 E(kin)=52.387 temperature=3.702 | | Etotal =515.208 grad(E)=0.623 E(BOND)=81.666 E(ANGL)=48.920 | | E(DIHE)=79.820 E(IMPR)=15.115 E(VDW )=114.124 E(ELEC)=334.571 | | E(HARM)=0.000 E(CDIH)=4.313 E(NCS )=0.000 E(NOE )=6.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582434 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2521.686 E(kin)=7141.326 temperature=504.588 | | Etotal =-9663.013 grad(E)=34.178 E(BOND)=2118.669 E(ANGL)=2043.233 | | E(DIHE)=1470.054 E(IMPR)=169.597 E(VDW )=413.165 E(ELEC)=-15917.322 | | E(HARM)=0.000 E(CDIH)=14.230 E(NCS )=0.000 E(NOE )=25.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2498.332 E(kin)=7077.406 temperature=500.072 | | Etotal =-9575.739 grad(E)=34.459 E(BOND)=2148.747 E(ANGL)=2006.200 | | E(DIHE)=1467.136 E(IMPR)=162.187 E(VDW )=427.055 E(ELEC)=-15833.650 | | E(HARM)=0.000 E(CDIH)=14.163 E(NCS )=0.000 E(NOE )=32.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.343 E(kin)=36.714 temperature=2.594 | | Etotal =40.336 grad(E)=0.252 E(BOND)=35.405 E(ANGL)=28.656 | | E(DIHE)=8.957 E(IMPR)=5.313 E(VDW )=19.062 E(ELEC)=34.727 | | E(HARM)=0.000 E(CDIH)=3.490 E(NCS )=0.000 E(NOE )=4.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2044.011 E(kin)=7083.599 temperature=500.510 | | Etotal =-9127.610 grad(E)=34.810 E(BOND)=2196.969 E(ANGL)=2030.852 | | E(DIHE)=1539.030 E(IMPR)=166.900 E(VDW )=540.541 E(ELEC)=-15650.285 | | E(HARM)=0.000 E(CDIH)=14.040 E(NCS )=0.000 E(NOE )=34.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=516.443 E(kin)=51.953 temperature=3.671 | | Etotal =513.391 grad(E)=0.618 E(BOND)=81.050 E(ANGL)=48.598 | | E(DIHE)=79.622 E(IMPR)=14.918 E(VDW )=114.221 E(ELEC)=330.766 | | E(HARM)=0.000 E(CDIH)=4.289 E(NCS )=0.000 E(NOE )=6.623 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 582778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583497 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2437.813 E(kin)=7088.189 temperature=500.834 | | Etotal =-9526.001 grad(E)=34.806 E(BOND)=2156.122 E(ANGL)=1989.808 | | E(DIHE)=1488.508 E(IMPR)=174.214 E(VDW )=450.663 E(ELEC)=-15845.213 | | E(HARM)=0.000 E(CDIH)=17.220 E(NCS )=0.000 E(NOE )=42.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2529.143 E(kin)=7066.161 temperature=499.277 | | Etotal =-9595.304 grad(E)=34.553 E(BOND)=2154.764 E(ANGL)=1976.411 | | E(DIHE)=1494.697 E(IMPR)=168.314 E(VDW )=419.094 E(ELEC)=-15857.297 | | E(HARM)=0.000 E(CDIH)=14.852 E(NCS )=0.000 E(NOE )=33.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.666 E(kin)=40.672 temperature=2.874 | | Etotal =59.063 grad(E)=0.268 E(BOND)=35.274 E(ANGL)=27.432 | | E(DIHE)=15.840 E(IMPR)=3.656 E(VDW )=26.125 E(ELEC)=28.693 | | E(HARM)=0.000 E(CDIH)=4.164 E(NCS )=0.000 E(NOE )=6.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2059.660 E(kin)=7083.037 temperature=500.470 | | Etotal =-9142.697 grad(E)=34.801 E(BOND)=2195.607 E(ANGL)=2029.096 | | E(DIHE)=1537.600 E(IMPR)=166.946 E(VDW )=536.624 E(ELEC)=-15656.963 | | E(HARM)=0.000 E(CDIH)=14.066 E(NCS )=0.000 E(NOE )=34.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=515.262 E(kin)=51.720 temperature=3.654 | | Etotal =511.869 grad(E)=0.612 E(BOND)=80.330 E(ANGL)=49.014 | | E(DIHE)=78.770 E(IMPR)=14.693 E(VDW )=114.490 E(ELEC)=327.477 | | E(HARM)=0.000 E(CDIH)=4.287 E(NCS )=0.000 E(NOE )=6.620 | | 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 583856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585249 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2532.376 E(kin)=7083.185 temperature=500.480 | | Etotal =-9615.561 grad(E)=34.531 E(BOND)=2171.577 E(ANGL)=1958.693 | | E(DIHE)=1474.031 E(IMPR)=165.991 E(VDW )=383.943 E(ELEC)=-15807.636 | | E(HARM)=0.000 E(CDIH)=10.313 E(NCS )=0.000 E(NOE )=27.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2499.341 E(kin)=7087.939 temperature=500.816 | | Etotal =-9587.280 grad(E)=34.591 E(BOND)=2160.074 E(ANGL)=1982.724 | | E(DIHE)=1472.113 E(IMPR)=168.398 E(VDW )=431.533 E(ELEC)=-15843.350 | | E(HARM)=0.000 E(CDIH)=11.913 E(NCS )=0.000 E(NOE )=29.314 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.436 E(kin)=40.475 temperature=2.860 | | Etotal =61.173 grad(E)=0.165 E(BOND)=31.449 E(ANGL)=38.333 | | E(DIHE)=8.521 E(IMPR)=4.316 E(VDW )=28.038 E(ELEC)=20.734 | | E(HARM)=0.000 E(CDIH)=4.496 E(NCS )=0.000 E(NOE )=5.018 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-2073.400 E(kin)=7083.190 temperature=500.481 | | Etotal =-9156.590 grad(E)=34.795 E(BOND)=2194.497 E(ANGL)=2027.647 | | E(DIHE)=1535.553 E(IMPR)=166.991 E(VDW )=533.339 E(ELEC)=-15662.788 | | E(HARM)=0.000 E(CDIH)=13.999 E(NCS )=0.000 E(NOE )=34.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=512.969 E(kin)=51.413 temperature=3.633 | | Etotal =509.826 grad(E)=0.604 E(BOND)=79.501 E(ANGL)=49.379 | | E(DIHE)=78.376 E(IMPR)=14.484 E(VDW )=114.269 E(ELEC)=323.968 | | E(HARM)=0.000 E(CDIH)=4.310 E(NCS )=0.000 E(NOE )=6.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585818 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2445.081 E(kin)=7092.854 temperature=501.164 | | Etotal =-9537.935 grad(E)=34.388 E(BOND)=2184.081 E(ANGL)=1976.491 | | E(DIHE)=1510.786 E(IMPR)=156.344 E(VDW )=442.846 E(ELEC)=-15839.181 | | E(HARM)=0.000 E(CDIH)=6.868 E(NCS )=0.000 E(NOE )=23.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2499.298 E(kin)=7065.822 temperature=499.254 | | Etotal =-9565.120 grad(E)=34.505 E(BOND)=2157.407 E(ANGL)=1982.375 | | E(DIHE)=1487.232 E(IMPR)=161.143 E(VDW )=413.273 E(ELEC)=-15804.554 | | E(HARM)=0.000 E(CDIH)=14.372 E(NCS )=0.000 E(NOE )=23.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.773 E(kin)=39.665 temperature=2.803 | | Etotal =50.106 grad(E)=0.178 E(BOND)=31.350 E(ANGL)=28.120 | | E(DIHE)=12.919 E(IMPR)=4.941 E(VDW )=34.047 E(ELEC)=32.713 | | E(HARM)=0.000 E(CDIH)=3.814 E(NCS )=0.000 E(NOE )=3.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2086.306 E(kin)=7082.664 temperature=500.443 | | Etotal =-9168.970 grad(E)=34.786 E(BOND)=2193.373 E(ANGL)=2026.275 | | E(DIHE)=1534.089 E(IMPR)=166.814 E(VDW )=529.701 E(ELEC)=-15667.084 | | E(HARM)=0.000 E(CDIH)=14.010 E(NCS )=0.000 E(NOE )=33.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=510.421 E(kin)=51.183 temperature=3.616 | | Etotal =506.978 grad(E)=0.597 E(BOND)=78.734 E(ANGL)=49.483 | | E(DIHE)=77.656 E(IMPR)=14.323 E(VDW )=114.544 E(ELEC)=319.997 | | E(HARM)=0.000 E(CDIH)=4.296 E(NCS )=0.000 E(NOE )=6.804 | | 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 585805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586072 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2430.481 E(kin)=7074.803 temperature=499.888 | | Etotal =-9505.284 grad(E)=34.378 E(BOND)=2227.754 E(ANGL)=2024.947 | | E(DIHE)=1474.829 E(IMPR)=158.443 E(VDW )=412.967 E(ELEC)=-15842.434 | | E(HARM)=0.000 E(CDIH)=10.542 E(NCS )=0.000 E(NOE )=27.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2441.802 E(kin)=7074.165 temperature=499.843 | | Etotal =-9515.967 grad(E)=34.472 E(BOND)=2163.095 E(ANGL)=2012.245 | | E(DIHE)=1493.915 E(IMPR)=156.499 E(VDW )=472.413 E(ELEC)=-15851.523 | | E(HARM)=0.000 E(CDIH)=10.591 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.500 E(kin)=49.999 temperature=3.533 | | Etotal =58.423 grad(E)=0.175 E(BOND)=31.108 E(ANGL)=33.580 | | E(DIHE)=11.574 E(IMPR)=2.384 E(VDW )=34.450 E(ELEC)=19.636 | | E(HARM)=0.000 E(CDIH)=4.495 E(NCS )=0.000 E(NOE )=1.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2096.762 E(kin)=7082.414 temperature=500.426 | | Etotal =-9179.175 grad(E)=34.777 E(BOND)=2192.483 E(ANGL)=2025.862 | | E(DIHE)=1532.907 E(IMPR)=166.511 E(VDW )=528.016 E(ELEC)=-15672.508 | | E(HARM)=0.000 E(CDIH)=13.910 E(NCS )=0.000 E(NOE )=33.644 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=506.479 E(kin)=51.169 temperature=3.615 | | Etotal =502.995 grad(E)=0.592 E(BOND)=77.919 E(ANGL)=49.146 | | E(DIHE)=76.831 E(IMPR)=14.224 E(VDW )=113.415 E(ELEC)=316.810 | | E(HARM)=0.000 E(CDIH)=4.341 E(NCS )=0.000 E(NOE )=6.817 | | 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 586152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585673 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2439.331 E(kin)=7140.565 temperature=504.535 | | Etotal =-9579.896 grad(E)=34.064 E(BOND)=2146.223 E(ANGL)=1974.416 | | E(DIHE)=1489.946 E(IMPR)=153.388 E(VDW )=371.647 E(ELEC)=-15759.883 | | E(HARM)=0.000 E(CDIH)=8.796 E(NCS )=0.000 E(NOE )=35.572 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2469.487 E(kin)=7078.010 temperature=500.115 | | Etotal =-9547.497 grad(E)=34.437 E(BOND)=2163.066 E(ANGL)=1992.376 | | E(DIHE)=1494.737 E(IMPR)=162.255 E(VDW )=399.562 E(ELEC)=-15798.462 | | E(HARM)=0.000 E(CDIH)=11.266 E(NCS )=0.000 E(NOE )=27.703 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.877 E(kin)=49.398 temperature=3.490 | | Etotal =59.949 grad(E)=0.244 E(BOND)=28.450 E(ANGL)=35.774 | | E(DIHE)=9.845 E(IMPR)=8.392 E(VDW )=13.087 E(ELEC)=60.339 | | E(HARM)=0.000 E(CDIH)=2.714 E(NCS )=0.000 E(NOE )=5.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2107.411 E(kin)=7082.288 temperature=500.417 | | Etotal =-9189.699 grad(E)=34.767 E(BOND)=2191.642 E(ANGL)=2024.906 | | E(DIHE)=1531.817 E(IMPR)=166.389 E(VDW )=524.346 E(ELEC)=-15676.107 | | E(HARM)=0.000 E(CDIH)=13.834 E(NCS )=0.000 E(NOE )=33.474 | | 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 1750 steps ----------------------- | E(kin)+E(total)=503.088 E(kin)=51.124 temperature=3.612 | | Etotal =499.643 grad(E)=0.587 E(BOND)=77.104 E(ANGL)=49.133 | | E(DIHE)=76.010 E(IMPR)=14.109 E(VDW )=113.835 E(ELEC)=313.122 | | E(HARM)=0.000 E(CDIH)=4.325 E(NCS )=0.000 E(NOE )=6.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585222 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2470.178 E(kin)=7022.916 temperature=496.222 | | Etotal =-9493.093 grad(E)=34.687 E(BOND)=2142.524 E(ANGL)=1972.183 | | E(DIHE)=1497.979 E(IMPR)=138.632 E(VDW )=323.673 E(ELEC)=-15610.870 | | E(HARM)=0.000 E(CDIH)=12.287 E(NCS )=0.000 E(NOE )=30.499 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2497.435 E(kin)=7078.842 temperature=500.173 | | Etotal =-9576.276 grad(E)=34.453 E(BOND)=2150.897 E(ANGL)=1974.983 | | E(DIHE)=1485.294 E(IMPR)=148.261 E(VDW )=327.457 E(ELEC)=-15708.924 | | E(HARM)=0.000 E(CDIH)=11.111 E(NCS )=0.000 E(NOE )=34.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.065 E(kin)=37.202 temperature=2.629 | | Etotal =43.324 grad(E)=0.297 E(BOND)=29.012 E(ANGL)=44.047 | | E(DIHE)=8.839 E(IMPR)=7.520 E(VDW )=22.310 E(ELEC)=59.618 | | E(HARM)=0.000 E(CDIH)=3.880 E(NCS )=0.000 E(NOE )=9.921 | | E(COUP)=0.000 E(CARB)=0.000 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)=-2118.245 E(kin)=7082.192 temperature=500.410 | | Etotal =-9200.437 grad(E)=34.758 E(BOND)=2190.510 E(ANGL)=2023.519 | | E(DIHE)=1530.524 E(IMPR)=165.886 E(VDW )=518.877 E(ELEC)=-15677.019 | | E(HARM)=0.000 E(CDIH)=13.758 E(NCS )=0.000 E(NOE )=33.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=500.197 E(kin)=50.792 temperature=3.589 | | Etotal =496.787 grad(E)=0.584 E(BOND)=76.473 E(ANGL)=49.681 | | E(DIHE)=75.351 E(IMPR)=14.282 E(VDW )=116.872 E(ELEC)=308.949 | | E(HARM)=0.000 E(CDIH)=4.337 E(NCS )=0.000 E(NOE )=6.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585297 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2347.898 E(kin)=7110.637 temperature=502.420 | | Etotal =-9458.536 grad(E)=34.729 E(BOND)=2171.359 E(ANGL)=1975.803 | | E(DIHE)=1479.852 E(IMPR)=141.679 E(VDW )=404.828 E(ELEC)=-15671.612 | | E(HARM)=0.000 E(CDIH)=9.672 E(NCS )=0.000 E(NOE )=29.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2443.903 E(kin)=7063.212 temperature=499.069 | | Etotal =-9507.115 grad(E)=34.628 E(BOND)=2164.924 E(ANGL)=1980.624 | | E(DIHE)=1481.929 E(IMPR)=144.821 E(VDW )=368.373 E(ELEC)=-15690.397 | | E(HARM)=0.000 E(CDIH)=11.320 E(NCS )=0.000 E(NOE )=31.290 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.679 E(kin)=43.809 temperature=3.095 | | Etotal =63.517 grad(E)=0.247 E(BOND)=24.989 E(ANGL)=36.936 | | E(DIHE)=14.871 E(IMPR)=3.942 E(VDW )=24.866 E(ELEC)=35.459 | | E(HARM)=0.000 E(CDIH)=3.262 E(NCS )=0.000 E(NOE )=4.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2127.047 E(kin)=7081.679 temperature=500.374 | | Etotal =-9208.726 grad(E)=34.755 E(BOND)=2189.819 E(ANGL)=2022.360 | | E(DIHE)=1529.211 E(IMPR)=165.316 E(VDW )=514.809 E(ELEC)=-15677.380 | | E(HARM)=0.000 E(CDIH)=13.692 E(NCS )=0.000 E(NOE )=33.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=496.252 E(kin)=50.710 temperature=3.583 | | Etotal =492.655 grad(E)=0.577 E(BOND)=75.658 E(ANGL)=49.867 | | E(DIHE)=74.782 E(IMPR)=14.511 E(VDW )=117.908 E(ELEC)=304.809 | | E(HARM)=0.000 E(CDIH)=4.329 E(NCS )=0.000 E(NOE )=6.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584397 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2480.502 E(kin)=7075.096 temperature=499.909 | | Etotal =-9555.597 grad(E)=34.461 E(BOND)=2116.206 E(ANGL)=1986.799 | | E(DIHE)=1476.334 E(IMPR)=156.621 E(VDW )=508.313 E(ELEC)=-15842.401 | | E(HARM)=0.000 E(CDIH)=20.074 E(NCS )=0.000 E(NOE )=22.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2438.948 E(kin)=7091.422 temperature=501.062 | | Etotal =-9530.369 grad(E)=34.598 E(BOND)=2163.743 E(ANGL)=2001.977 | | E(DIHE)=1490.706 E(IMPR)=153.858 E(VDW )=462.162 E(ELEC)=-15847.109 | | E(HARM)=0.000 E(CDIH)=13.602 E(NCS )=0.000 E(NOE )=30.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.409 E(kin)=36.553 temperature=2.583 | | Etotal =52.501 grad(E)=0.220 E(BOND)=29.238 E(ANGL)=39.211 | | E(DIHE)=7.205 E(IMPR)=6.548 E(VDW )=48.441 E(ELEC)=77.129 | | E(HARM)=0.000 E(CDIH)=3.527 E(NCS )=0.000 E(NOE )=6.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2135.255 E(kin)=7081.936 temperature=500.392 | | Etotal =-9217.190 grad(E)=34.751 E(BOND)=2189.133 E(ANGL)=2021.823 | | E(DIHE)=1528.198 E(IMPR)=165.015 E(VDW )=513.424 E(ELEC)=-15681.847 | | E(HARM)=0.000 E(CDIH)=13.690 E(NCS )=0.000 E(NOE )=33.375 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=492.283 E(kin)=50.412 temperature=3.562 | | Etotal =488.923 grad(E)=0.571 E(BOND)=74.923 E(ANGL)=49.723 | | E(DIHE)=74.058 E(IMPR)=14.474 E(VDW )=116.916 E(ELEC)=302.255 | | E(HARM)=0.000 E(CDIH)=4.310 E(NCS )=0.000 E(NOE )=6.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583611 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2429.805 E(kin)=7034.808 temperature=497.062 | | Etotal =-9464.613 grad(E)=34.751 E(BOND)=2185.563 E(ANGL)=1909.937 | | E(DIHE)=1499.478 E(IMPR)=150.402 E(VDW )=408.849 E(ELEC)=-15666.502 | | E(HARM)=0.000 E(CDIH)=11.131 E(NCS )=0.000 E(NOE )=36.529 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2444.356 E(kin)=7069.698 temperature=499.527 | | Etotal =-9514.053 grad(E)=34.632 E(BOND)=2159.206 E(ANGL)=1978.331 | | E(DIHE)=1487.169 E(IMPR)=160.899 E(VDW )=418.784 E(ELEC)=-15763.081 | | E(HARM)=0.000 E(CDIH)=13.426 E(NCS )=0.000 E(NOE )=31.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.841 E(kin)=41.873 temperature=2.959 | | Etotal =46.875 grad(E)=0.299 E(BOND)=29.672 E(ANGL)=30.631 | | E(DIHE)=7.147 E(IMPR)=4.399 E(VDW )=36.314 E(ELEC)=33.124 | | E(HARM)=0.000 E(CDIH)=2.945 E(NCS )=0.000 E(NOE )=6.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2143.180 E(kin)=7081.622 temperature=500.370 | | Etotal =-9224.802 grad(E)=34.748 E(BOND)=2188.365 E(ANGL)=2020.708 | | E(DIHE)=1527.146 E(IMPR)=164.909 E(VDW )=510.997 E(ELEC)=-15683.930 | | E(HARM)=0.000 E(CDIH)=13.683 E(NCS )=0.000 E(NOE )=33.319 | | 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 1950 steps ----------------------- | E(kin)+E(total)=488.398 E(kin)=50.249 temperature=3.550 | | Etotal =484.947 grad(E)=0.566 E(BOND)=74.259 E(ANGL)=49.803 | | E(DIHE)=73.398 E(IMPR)=14.320 E(VDW )=116.518 E(ELEC)=298.678 | | E(HARM)=0.000 E(CDIH)=4.281 E(NCS )=0.000 E(NOE )=6.922 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 583462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582867 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2320.621 E(kin)=7112.004 temperature=502.517 | | Etotal =-9432.625 grad(E)=34.697 E(BOND)=2167.562 E(ANGL)=2013.489 | | E(DIHE)=1493.101 E(IMPR)=164.185 E(VDW )=345.837 E(ELEC)=-15664.787 | | E(HARM)=0.000 E(CDIH)=8.696 E(NCS )=0.000 E(NOE )=39.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2348.476 E(kin)=7065.631 temperature=499.240 | | Etotal =-9414.107 grad(E)=34.739 E(BOND)=2177.825 E(ANGL)=2013.567 | | E(DIHE)=1486.542 E(IMPR)=157.077 E(VDW )=376.735 E(ELEC)=-15681.177 | | E(HARM)=0.000 E(CDIH)=15.368 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.592 E(kin)=51.864 temperature=3.665 | | Etotal =57.302 grad(E)=0.369 E(BOND)=45.390 E(ANGL)=44.371 | | E(DIHE)=4.038 E(IMPR)=6.677 E(VDW )=17.588 E(ELEC)=20.869 | | E(HARM)=0.000 E(CDIH)=3.401 E(NCS )=0.000 E(NOE )=3.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2148.313 E(kin)=7081.222 temperature=500.342 | | Etotal =-9229.535 grad(E)=34.748 E(BOND)=2188.102 E(ANGL)=2020.529 | | E(DIHE)=1526.131 E(IMPR)=164.714 E(VDW )=507.641 E(ELEC)=-15683.861 | | E(HARM)=0.000 E(CDIH)=13.725 E(NCS )=0.000 E(NOE )=33.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=483.355 E(kin)=50.352 temperature=3.558 | | Etotal =479.844 grad(E)=0.562 E(BOND)=73.694 E(ANGL)=49.687 | | E(DIHE)=72.754 E(IMPR)=14.232 E(VDW )=116.979 E(ELEC)=294.940 | | E(HARM)=0.000 E(CDIH)=4.269 E(NCS )=0.000 E(NOE )=6.941 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 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: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4748 SELRPN: 0 atoms have been selected out of 4748 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 4748 SELRPN: 779 atoms have been selected out of 4748 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 4748 SELRPN: 779 atoms have been selected out of 4748 SELRPN: 779 atoms have been selected out of 4748 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 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 4748 SELRPN: 11 atoms have been selected out of 4748 SELRPN: 11 atoms have been selected out of 4748 SELRPN: 11 atoms have been selected out of 4748 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 4748 SELRPN: 9 atoms have been selected out of 4748 SELRPN: 9 atoms have been selected out of 4748 SELRPN: 9 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 96 atoms have been selected out of 4748 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 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= 14244 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 velocity [A/ps] : -0.01142 -0.02659 0.03816 ang. mom. [amu A/ps] : -28976.14678 68395.24234-236681.06957 kin. ener. [Kcal/mol] : 0.65071 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 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 12157 exclusions, 4145 interactions(1-4) and 8012 GB exclusions NBONDS: found 582817 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)=-1225.372 E(kin)=7129.842 temperature=503.777 | | Etotal =-8355.214 grad(E)=34.253 E(BOND)=2129.172 E(ANGL)=2068.215 | | E(DIHE)=2488.501 E(IMPR)=229.859 E(VDW )=345.837 E(ELEC)=-15664.787 | | E(HARM)=0.000 E(CDIH)=8.696 E(NCS )=0.000 E(NOE )=39.293 | | 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 583161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583549 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1366.108 E(kin)=7123.899 temperature=503.357 | | Etotal =-8490.007 grad(E)=35.150 E(BOND)=2280.071 E(ANGL)=1957.042 | | E(DIHE)=2372.675 E(IMPR)=192.503 E(VDW )=451.418 E(ELEC)=-15801.756 | | E(HARM)=0.000 E(CDIH)=16.393 E(NCS )=0.000 E(NOE )=41.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1274.678 E(kin)=7096.129 temperature=501.395 | | Etotal =-8370.806 grad(E)=35.476 E(BOND)=2260.010 E(ANGL)=2065.233 | | E(DIHE)=2383.901 E(IMPR)=200.017 E(VDW )=352.939 E(ELEC)=-15678.832 | | E(HARM)=0.000 E(CDIH)=14.266 E(NCS )=0.000 E(NOE )=31.659 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.212 E(kin)=57.520 temperature=4.064 | | Etotal =80.212 grad(E)=0.430 E(BOND)=37.050 E(ANGL)=46.094 | | E(DIHE)=30.702 E(IMPR)=11.419 E(VDW )=42.366 E(ELEC)=41.548 | | E(HARM)=0.000 E(CDIH)=3.795 E(NCS )=0.000 E(NOE )=4.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584099 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1482.486 E(kin)=7175.624 temperature=507.012 | | Etotal =-8658.110 grad(E)=34.744 E(BOND)=2199.994 E(ANGL)=2048.574 | | E(DIHE)=2311.613 E(IMPR)=188.534 E(VDW )=431.967 E(ELEC)=-15887.362 | | E(HARM)=0.000 E(CDIH)=18.584 E(NCS )=0.000 E(NOE )=29.985 | | 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)=-1439.391 E(kin)=7091.698 temperature=501.082 | | Etotal =-8531.089 grad(E)=35.289 E(BOND)=2243.552 E(ANGL)=2033.270 | | E(DIHE)=2345.199 E(IMPR)=195.057 E(VDW )=415.754 E(ELEC)=-15818.176 | | E(HARM)=0.000 E(CDIH)=14.920 E(NCS )=0.000 E(NOE )=39.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.926 E(kin)=36.515 temperature=2.580 | | Etotal =42.436 grad(E)=0.245 E(BOND)=32.531 E(ANGL)=29.809 | | E(DIHE)=15.140 E(IMPR)=4.780 E(VDW )=35.167 E(ELEC)=36.740 | | E(HARM)=0.000 E(CDIH)=3.405 E(NCS )=0.000 E(NOE )=5.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1357.034 E(kin)=7093.913 temperature=501.238 | | Etotal =-8450.948 grad(E)=35.382 E(BOND)=2251.781 E(ANGL)=2049.251 | | E(DIHE)=2364.550 E(IMPR)=197.537 E(VDW )=384.347 E(ELEC)=-15748.504 | | E(HARM)=0.000 E(CDIH)=14.593 E(NCS )=0.000 E(NOE )=35.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=92.542 E(kin)=48.227 temperature=3.408 | | Etotal =102.664 grad(E)=0.362 E(BOND)=35.822 E(ANGL)=41.976 | | E(DIHE)=30.990 E(IMPR)=9.098 E(VDW )=50.022 E(ELEC)=79.951 | | E(HARM)=0.000 E(CDIH)=3.620 E(NCS )=0.000 E(NOE )=6.114 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 584328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584684 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1548.097 E(kin)=7013.936 temperature=495.587 | | Etotal =-8562.033 grad(E)=35.329 E(BOND)=2273.469 E(ANGL)=2011.664 | | E(DIHE)=2355.945 E(IMPR)=190.631 E(VDW )=464.751 E(ELEC)=-15898.876 | | E(HARM)=0.000 E(CDIH)=9.510 E(NCS )=0.000 E(NOE )=30.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1570.593 E(kin)=7082.222 temperature=500.412 | | Etotal =-8652.815 grad(E)=35.108 E(BOND)=2227.838 E(ANGL)=2024.429 | | E(DIHE)=2322.114 E(IMPR)=196.054 E(VDW )=433.895 E(ELEC)=-15905.202 | | E(HARM)=0.000 E(CDIH)=14.270 E(NCS )=0.000 E(NOE )=33.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.830 E(kin)=51.721 temperature=3.654 | | Etotal =50.233 grad(E)=0.343 E(BOND)=37.204 E(ANGL)=27.934 | | E(DIHE)=18.127 E(IMPR)=3.181 E(VDW )=15.209 E(ELEC)=20.923 | | E(HARM)=0.000 E(CDIH)=3.991 E(NCS )=0.000 E(NOE )=3.474 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1428.220 E(kin)=7090.016 temperature=500.963 | | Etotal =-8518.237 grad(E)=35.291 E(BOND)=2243.800 E(ANGL)=2040.977 | | E(DIHE)=2350.405 E(IMPR)=197.043 E(VDW )=400.863 E(ELEC)=-15800.737 | | E(HARM)=0.000 E(CDIH)=14.486 E(NCS )=0.000 E(NOE )=34.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=126.895 E(kin)=49.726 temperature=3.513 | | Etotal =130.090 grad(E)=0.378 E(BOND)=38.003 E(ANGL)=39.645 | | E(DIHE)=33.911 E(IMPR)=7.684 E(VDW )=47.862 E(ELEC)=99.317 | | E(HARM)=0.000 E(CDIH)=3.751 E(NCS )=0.000 E(NOE )=5.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585124 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1528.229 E(kin)=7101.165 temperature=501.751 | | Etotal =-8629.394 grad(E)=35.004 E(BOND)=2174.003 E(ANGL)=2064.485 | | E(DIHE)=2306.363 E(IMPR)=191.494 E(VDW )=411.286 E(ELEC)=-15831.659 | | E(HARM)=0.000 E(CDIH)=10.260 E(NCS )=0.000 E(NOE )=44.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1502.265 E(kin)=7075.177 temperature=499.915 | | Etotal =-8577.442 grad(E)=35.216 E(BOND)=2234.801 E(ANGL)=1999.485 | | E(DIHE)=2335.078 E(IMPR)=188.276 E(VDW )=474.527 E(ELEC)=-15852.806 | | E(HARM)=0.000 E(CDIH)=13.555 E(NCS )=0.000 E(NOE )=29.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.407 E(kin)=33.132 temperature=2.341 | | Etotal =37.058 grad(E)=0.172 E(BOND)=33.400 E(ANGL)=38.639 | | E(DIHE)=15.182 E(IMPR)=6.257 E(VDW )=18.565 E(ELEC)=24.060 | | E(HARM)=0.000 E(CDIH)=3.275 E(NCS )=0.000 E(NOE )=5.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1446.731 E(kin)=7086.307 temperature=500.701 | | Etotal =-8533.038 grad(E)=35.272 E(BOND)=2241.550 E(ANGL)=2030.604 | | E(DIHE)=2346.573 E(IMPR)=194.851 E(VDW )=419.279 E(ELEC)=-15813.754 | | E(HARM)=0.000 E(CDIH)=14.253 E(NCS )=0.000 E(NOE )=33.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=115.073 E(kin)=46.585 temperature=3.292 | | Etotal =117.018 grad(E)=0.340 E(BOND)=37.111 E(ANGL)=43.299 | | E(DIHE)=31.051 E(IMPR)=8.275 E(VDW )=53.120 E(ELEC)=89.727 | | E(HARM)=0.000 E(CDIH)=3.660 E(NCS )=0.000 E(NOE )=5.936 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 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 4748 SELRPN: 779 atoms have been selected out of 4748 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 4748 SELRPN: 779 atoms have been selected out of 4748 SELRPN: 779 atoms have been selected out of 4748 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 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 4748 SELRPN: 11 atoms have been selected out of 4748 SELRPN: 11 atoms have been selected out of 4748 SELRPN: 11 atoms have been selected out of 4748 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 4748 SELRPN: 9 atoms have been selected out of 4748 SELRPN: 9 atoms have been selected out of 4748 SELRPN: 9 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 96 atoms have been selected out of 4748 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 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= 14244 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 velocity [A/ps] : -0.00271 0.07666 -0.04706 ang. mom. [amu A/ps] : -5671.82856 -17840.13198 269819.52082 kin. ener. [Kcal/mol] : 2.29765 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 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)=-1843.206 E(kin)=6688.722 temperature=472.609 | | Etotal =-8531.928 grad(E)=34.569 E(BOND)=2139.056 E(ANGL)=2120.300 | | E(DIHE)=2306.363 E(IMPR)=268.091 E(VDW )=411.286 E(ELEC)=-15831.659 | | E(HARM)=0.000 E(CDIH)=10.260 E(NCS )=0.000 E(NOE )=44.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585534 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2053.527 E(kin)=6755.118 temperature=477.300 | | Etotal =-8808.645 grad(E)=34.388 E(BOND)=2165.120 E(ANGL)=1894.316 | | E(DIHE)=2329.237 E(IMPR)=205.643 E(VDW )=471.615 E(ELEC)=-15919.318 | | E(HARM)=0.000 E(CDIH)=10.969 E(NCS )=0.000 E(NOE )=33.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2013.658 E(kin)=6749.970 temperature=476.936 | | Etotal =-8763.628 grad(E)=34.265 E(BOND)=2154.997 E(ANGL)=1940.020 | | E(DIHE)=2306.726 E(IMPR)=233.016 E(VDW )=402.216 E(ELEC)=-15848.678 | | E(HARM)=0.000 E(CDIH)=13.252 E(NCS )=0.000 E(NOE )=34.822 | | 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)=82.646 E(kin)=47.876 temperature=3.383 | | Etotal =70.710 grad(E)=0.260 E(BOND)=28.797 E(ANGL)=52.973 | | E(DIHE)=7.929 E(IMPR)=13.688 E(VDW )=51.577 E(ELEC)=34.357 | | E(HARM)=0.000 E(CDIH)=3.639 E(NCS )=0.000 E(NOE )=4.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586143 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2244.921 E(kin)=6794.031 temperature=480.049 | | Etotal =-9038.952 grad(E)=33.593 E(BOND)=2066.137 E(ANGL)=1881.119 | | E(DIHE)=2310.726 E(IMPR)=219.388 E(VDW )=416.888 E(ELEC)=-15976.358 | | E(HARM)=0.000 E(CDIH)=6.069 E(NCS )=0.000 E(NOE )=37.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2134.347 E(kin)=6746.112 temperature=476.664 | | Etotal =-8880.460 grad(E)=34.144 E(BOND)=2144.346 E(ANGL)=1895.285 | | E(DIHE)=2306.196 E(IMPR)=216.387 E(VDW )=406.742 E(ELEC)=-15895.866 | | E(HARM)=0.000 E(CDIH)=13.788 E(NCS )=0.000 E(NOE )=32.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.049 E(kin)=36.771 temperature=2.598 | | Etotal =64.569 grad(E)=0.314 E(BOND)=32.419 E(ANGL)=31.524 | | E(DIHE)=10.319 E(IMPR)=7.994 E(VDW )=25.961 E(ELEC)=56.069 | | E(HARM)=0.000 E(CDIH)=3.791 E(NCS )=0.000 E(NOE )=4.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2074.003 E(kin)=6748.041 temperature=476.800 | | Etotal =-8822.044 grad(E)=34.205 E(BOND)=2149.672 E(ANGL)=1917.652 | | E(DIHE)=2306.461 E(IMPR)=224.702 E(VDW )=404.479 E(ELEC)=-15872.272 | | E(HARM)=0.000 E(CDIH)=13.520 E(NCS )=0.000 E(NOE )=33.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=89.349 E(kin)=42.730 temperature=3.019 | | Etotal =89.425 grad(E)=0.295 E(BOND)=31.120 E(ANGL)=48.992 | | E(DIHE)=9.206 E(IMPR)=13.956 E(VDW )=40.892 E(ELEC)=52.141 | | E(HARM)=0.000 E(CDIH)=3.725 E(NCS )=0.000 E(NOE )=4.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587530 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2258.964 E(kin)=6770.387 temperature=478.379 | | Etotal =-9029.352 grad(E)=33.863 E(BOND)=2115.398 E(ANGL)=1902.468 | | E(DIHE)=2308.899 E(IMPR)=202.128 E(VDW )=443.016 E(ELEC)=-16052.076 | | E(HARM)=0.000 E(CDIH)=10.490 E(NCS )=0.000 E(NOE )=40.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2234.194 E(kin)=6724.020 temperature=475.103 | | Etotal =-8958.213 grad(E)=34.005 E(BOND)=2135.921 E(ANGL)=1893.395 | | E(DIHE)=2318.267 E(IMPR)=213.831 E(VDW )=411.693 E(ELEC)=-15984.165 | | E(HARM)=0.000 E(CDIH)=13.652 E(NCS )=0.000 E(NOE )=39.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.566 E(kin)=33.037 temperature=2.334 | | Etotal =38.086 grad(E)=0.155 E(BOND)=23.800 E(ANGL)=24.823 | | E(DIHE)=12.990 E(IMPR)=9.909 E(VDW )=20.936 E(ELEC)=28.871 | | E(HARM)=0.000 E(CDIH)=3.172 E(NCS )=0.000 E(NOE )=4.391 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2127.400 E(kin)=6740.034 temperature=476.234 | | Etotal =-8867.434 grad(E)=34.138 E(BOND)=2145.088 E(ANGL)=1909.566 | | E(DIHE)=2310.396 E(IMPR)=221.078 E(VDW )=406.884 E(ELEC)=-15909.570 | | E(HARM)=0.000 E(CDIH)=13.564 E(NCS )=0.000 E(NOE )=35.559 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=105.803 E(kin)=41.343 temperature=2.921 | | Etotal =99.676 grad(E)=0.274 E(BOND)=29.605 E(ANGL)=44.004 | | E(DIHE)=11.988 E(IMPR)=13.742 E(VDW )=35.671 E(ELEC)=69.804 | | E(HARM)=0.000 E(CDIH)=3.551 E(NCS )=0.000 E(NOE )=5.177 | | 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 587521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587698 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2191.390 E(kin)=6705.776 temperature=473.814 | | Etotal =-8897.167 grad(E)=34.273 E(BOND)=2137.334 E(ANGL)=1943.800 | | E(DIHE)=2317.522 E(IMPR)=213.526 E(VDW )=399.536 E(ELEC)=-15955.668 | | E(HARM)=0.000 E(CDIH)=7.945 E(NCS )=0.000 E(NOE )=38.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2240.637 E(kin)=6713.760 temperature=474.378 | | Etotal =-8954.397 grad(E)=33.998 E(BOND)=2141.072 E(ANGL)=1930.956 | | E(DIHE)=2316.975 E(IMPR)=211.209 E(VDW )=441.123 E(ELEC)=-16041.447 | | E(HARM)=0.000 E(CDIH)=11.252 E(NCS )=0.000 E(NOE )=34.463 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.418 E(kin)=38.276 temperature=2.704 | | Etotal =65.577 grad(E)=0.218 E(BOND)=28.403 E(ANGL)=33.853 | | E(DIHE)=18.693 E(IMPR)=7.632 E(VDW )=29.355 E(ELEC)=57.539 | | E(HARM)=0.000 E(CDIH)=3.792 E(NCS )=0.000 E(NOE )=6.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2155.709 E(kin)=6733.466 temperature=475.770 | | Etotal =-8889.175 grad(E)=34.103 E(BOND)=2144.084 E(ANGL)=1914.914 | | E(DIHE)=2312.041 E(IMPR)=218.611 E(VDW )=415.443 E(ELEC)=-15942.539 | | E(HARM)=0.000 E(CDIH)=12.986 E(NCS )=0.000 E(NOE )=35.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=107.426 E(kin)=42.162 temperature=2.979 | | Etotal =99.722 grad(E)=0.268 E(BOND)=29.361 E(ANGL)=42.714 | | E(DIHE)=14.257 E(IMPR)=13.208 E(VDW )=37.277 E(ELEC)=87.995 | | E(HARM)=0.000 E(CDIH)=3.749 E(NCS )=0.000 E(NOE )=5.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 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 4748 SELRPN: 779 atoms have been selected out of 4748 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 4748 SELRPN: 779 atoms have been selected out of 4748 SELRPN: 779 atoms have been selected out of 4748 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 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 4748 SELRPN: 11 atoms have been selected out of 4748 SELRPN: 11 atoms have been selected out of 4748 SELRPN: 11 atoms have been selected out of 4748 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 4748 SELRPN: 9 atoms have been selected out of 4748 SELRPN: 9 atoms have been selected out of 4748 SELRPN: 9 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 96 atoms have been selected out of 4748 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 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= 14244 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 velocity [A/ps] : -0.02785 0.00512 0.03447 ang. mom. [amu A/ps] : -90329.68649-197412.89001 97055.87725 kin. ener. [Kcal/mol] : 0.56460 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 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)=-2421.819 E(kin)=6372.118 temperature=450.238 | | Etotal =-8793.936 grad(E)=33.865 E(BOND)=2099.218 E(ANGL)=1999.736 | | E(DIHE)=2317.522 E(IMPR)=298.936 E(VDW )=399.536 E(ELEC)=-15955.668 | | E(HARM)=0.000 E(CDIH)=7.945 E(NCS )=0.000 E(NOE )=38.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587423 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2779.992 E(kin)=6402.942 temperature=452.416 | | Etotal =-9182.934 grad(E)=33.160 E(BOND)=2057.723 E(ANGL)=1801.610 | | E(DIHE)=2327.593 E(IMPR)=226.198 E(VDW )=383.994 E(ELEC)=-16015.141 | | E(HARM)=0.000 E(CDIH)=9.418 E(NCS )=0.000 E(NOE )=25.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2669.808 E(kin)=6412.616 temperature=453.100 | | Etotal =-9082.423 grad(E)=33.461 E(BOND)=2118.584 E(ANGL)=1846.845 | | E(DIHE)=2303.966 E(IMPR)=251.737 E(VDW )=409.540 E(ELEC)=-16053.601 | | E(HARM)=0.000 E(CDIH)=10.537 E(NCS )=0.000 E(NOE )=29.969 | | 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 50 steps ----------------------- | E(kin)+E(total)=123.532 E(kin)=52.290 temperature=3.695 | | Etotal =104.296 grad(E)=0.263 E(BOND)=37.936 E(ANGL)=46.275 | | E(DIHE)=16.447 E(IMPR)=20.086 E(VDW )=23.535 E(ELEC)=43.340 | | E(HARM)=0.000 E(CDIH)=3.257 E(NCS )=0.000 E(NOE )=2.701 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 587217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586644 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2993.672 E(kin)=6414.835 temperature=453.256 | | Etotal =-9408.507 grad(E)=32.880 E(BOND)=2081.178 E(ANGL)=1778.402 | | E(DIHE)=2292.324 E(IMPR)=226.531 E(VDW )=438.120 E(ELEC)=-16262.083 | | E(HARM)=0.000 E(CDIH)=11.388 E(NCS )=0.000 E(NOE )=25.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2866.922 E(kin)=6395.320 temperature=451.877 | | Etotal =-9262.241 grad(E)=33.227 E(BOND)=2092.887 E(ANGL)=1815.868 | | E(DIHE)=2299.180 E(IMPR)=222.865 E(VDW )=411.288 E(ELEC)=-16143.130 | | E(HARM)=0.000 E(CDIH)=6.596 E(NCS )=0.000 E(NOE )=32.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.533 E(kin)=36.353 temperature=2.569 | | Etotal =81.465 grad(E)=0.279 E(BOND)=30.844 E(ANGL)=25.917 | | E(DIHE)=9.903 E(IMPR)=10.133 E(VDW )=32.573 E(ELEC)=75.224 | | E(HARM)=0.000 E(CDIH)=2.901 E(NCS )=0.000 E(NOE )=3.568 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2768.365 E(kin)=6403.968 temperature=452.489 | | Etotal =-9172.332 grad(E)=33.344 E(BOND)=2105.735 E(ANGL)=1831.356 | | E(DIHE)=2301.573 E(IMPR)=237.301 E(VDW )=410.414 E(ELEC)=-16098.366 | | E(HARM)=0.000 E(CDIH)=8.566 E(NCS )=0.000 E(NOE )=31.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=139.846 E(kin)=45.855 temperature=3.240 | | Etotal =129.772 grad(E)=0.295 E(BOND)=36.882 E(ANGL)=40.576 | | E(DIHE)=13.785 E(IMPR)=21.482 E(VDW )=28.429 E(ELEC)=75.976 | | E(HARM)=0.000 E(CDIH)=3.660 E(NCS )=0.000 E(NOE )=3.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586759 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3104.352 E(kin)=6377.394 temperature=450.611 | | Etotal =-9481.746 grad(E)=32.740 E(BOND)=2080.593 E(ANGL)=1767.070 | | E(DIHE)=2298.683 E(IMPR)=220.788 E(VDW )=406.071 E(ELEC)=-16295.792 | | E(HARM)=0.000 E(CDIH)=10.491 E(NCS )=0.000 E(NOE )=30.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3062.632 E(kin)=6382.055 temperature=450.940 | | Etotal =-9444.687 grad(E)=32.986 E(BOND)=2067.485 E(ANGL)=1781.820 | | E(DIHE)=2304.307 E(IMPR)=220.789 E(VDW )=397.215 E(ELEC)=-16256.399 | | E(HARM)=0.000 E(CDIH)=10.953 E(NCS )=0.000 E(NOE )=29.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.098 E(kin)=40.891 temperature=2.889 | | Etotal =45.153 grad(E)=0.240 E(BOND)=34.615 E(ANGL)=41.737 | | E(DIHE)=7.638 E(IMPR)=4.581 E(VDW )=24.183 E(ELEC)=26.073 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=9.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2866.454 E(kin)=6396.663 temperature=451.972 | | Etotal =-9263.117 grad(E)=33.225 E(BOND)=2092.985 E(ANGL)=1814.844 | | E(DIHE)=2302.484 E(IMPR)=231.797 E(VDW )=406.014 E(ELEC)=-16151.043 | | E(HARM)=0.000 E(CDIH)=9.362 E(NCS )=0.000 E(NOE )=30.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=180.622 E(kin)=45.452 temperature=3.212 | | Etotal =168.495 grad(E)=0.325 E(BOND)=40.391 E(ANGL)=47.155 | | E(DIHE)=12.157 E(IMPR)=19.371 E(VDW )=27.793 E(ELEC)=98.106 | | E(HARM)=0.000 E(CDIH)=3.975 E(NCS )=0.000 E(NOE )=6.257 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 587072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3151.095 E(kin)=6338.014 temperature=447.828 | | Etotal =-9489.110 grad(E)=32.432 E(BOND)=2080.039 E(ANGL)=1767.509 | | E(DIHE)=2287.913 E(IMPR)=229.374 E(VDW )=493.813 E(ELEC)=-16382.584 | | E(HARM)=0.000 E(CDIH)=2.393 E(NCS )=0.000 E(NOE )=32.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3099.428 E(kin)=6372.828 temperature=450.288 | | Etotal =-9472.256 grad(E)=32.844 E(BOND)=2063.676 E(ANGL)=1781.361 | | E(DIHE)=2293.730 E(IMPR)=231.692 E(VDW )=508.737 E(ELEC)=-16391.477 | | E(HARM)=0.000 E(CDIH)=9.916 E(NCS )=0.000 E(NOE )=30.108 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.350 E(kin)=40.339 temperature=2.850 | | Etotal =48.283 grad(E)=0.302 E(BOND)=34.238 E(ANGL)=31.479 | | E(DIHE)=4.499 E(IMPR)=9.087 E(VDW )=47.469 E(ELEC)=61.430 | | E(HARM)=0.000 E(CDIH)=3.513 E(NCS )=0.000 E(NOE )=3.735 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2924.697 E(kin)=6390.705 temperature=451.551 | | Etotal =-9315.402 grad(E)=33.130 E(BOND)=2085.658 E(ANGL)=1806.473 | | E(DIHE)=2300.296 E(IMPR)=231.771 E(VDW )=431.695 E(ELEC)=-16211.152 | | E(HARM)=0.000 E(CDIH)=9.500 E(NCS )=0.000 E(NOE )=30.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=186.598 E(kin)=45.417 temperature=3.209 | | Etotal =173.427 grad(E)=0.360 E(BOND)=40.960 E(ANGL)=46.105 | | E(DIHE)=11.414 E(IMPR)=17.380 E(VDW )=55.867 E(ELEC)=137.844 | | E(HARM)=0.000 E(CDIH)=3.872 E(NCS )=0.000 E(NOE )=5.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 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 4748 SELRPN: 779 atoms have been selected out of 4748 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 4748 SELRPN: 779 atoms have been selected out of 4748 SELRPN: 779 atoms have been selected out of 4748 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 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 4748 SELRPN: 11 atoms have been selected out of 4748 SELRPN: 11 atoms have been selected out of 4748 SELRPN: 11 atoms have been selected out of 4748 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 4748 SELRPN: 9 atoms have been selected out of 4748 SELRPN: 9 atoms have been selected out of 4748 SELRPN: 9 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 96 atoms have been selected out of 4748 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 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= 14244 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 velocity [A/ps] : 0.06651 0.03915 -0.01789 ang. mom. [amu A/ps] : 42828.04426 76684.22486-214041.35897 kin. ener. [Kcal/mol] : 1.78072 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 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)=-3273.147 E(kin)=6104.727 temperature=431.345 | | Etotal =-9377.874 grad(E)=32.139 E(BOND)=2045.719 E(ANGL)=1821.315 | | E(DIHE)=2287.913 E(IMPR)=321.124 E(VDW )=493.813 E(ELEC)=-16382.584 | | E(HARM)=0.000 E(CDIH)=2.393 E(NCS )=0.000 E(NOE )=32.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588380 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3623.709 E(kin)=6103.417 temperature=431.252 | | Etotal =-9727.126 grad(E)=31.684 E(BOND)=2002.346 E(ANGL)=1665.972 | | E(DIHE)=2295.887 E(IMPR)=234.759 E(VDW )=409.709 E(ELEC)=-16373.119 | | E(HARM)=0.000 E(CDIH)=9.569 E(NCS )=0.000 E(NOE )=27.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3501.687 E(kin)=6058.693 temperature=428.092 | | Etotal =-9560.381 grad(E)=32.410 E(BOND)=2011.460 E(ANGL)=1740.145 | | E(DIHE)=2286.580 E(IMPR)=259.314 E(VDW )=486.898 E(ELEC)=-16385.814 | | E(HARM)=0.000 E(CDIH)=8.209 E(NCS )=0.000 E(NOE )=32.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=93.243 E(kin)=56.742 temperature=4.009 | | Etotal =85.317 grad(E)=0.524 E(BOND)=33.079 E(ANGL)=46.458 | | E(DIHE)=8.224 E(IMPR)=18.612 E(VDW )=37.923 E(ELEC)=24.922 | | E(HARM)=0.000 E(CDIH)=3.039 E(NCS )=0.000 E(NOE )=7.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589198 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3763.869 E(kin)=6088.373 temperature=430.189 | | Etotal =-9852.242 grad(E)=31.971 E(BOND)=1989.978 E(ANGL)=1696.755 | | E(DIHE)=2306.015 E(IMPR)=246.715 E(VDW )=505.165 E(ELEC)=-16633.463 | | E(HARM)=0.000 E(CDIH)=4.918 E(NCS )=0.000 E(NOE )=31.676 | | 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)=-3714.726 E(kin)=6032.423 temperature=426.236 | | Etotal =-9747.149 grad(E)=32.150 E(BOND)=1981.055 E(ANGL)=1701.248 | | E(DIHE)=2300.894 E(IMPR)=239.160 E(VDW )=411.190 E(ELEC)=-16422.478 | | E(HARM)=0.000 E(CDIH)=9.544 E(NCS )=0.000 E(NOE )=32.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.191 E(kin)=36.623 temperature=2.588 | | Etotal =49.949 grad(E)=0.345 E(BOND)=28.643 E(ANGL)=39.643 | | E(DIHE)=3.243 E(IMPR)=9.833 E(VDW )=56.010 E(ELEC)=103.604 | | E(HARM)=0.000 E(CDIH)=2.736 E(NCS )=0.000 E(NOE )=4.207 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3608.207 E(kin)=6045.558 temperature=427.164 | | Etotal =-9653.765 grad(E)=32.280 E(BOND)=1996.258 E(ANGL)=1720.696 | | E(DIHE)=2293.737 E(IMPR)=249.237 E(VDW )=449.044 E(ELEC)=-16404.146 | | E(HARM)=0.000 E(CDIH)=8.877 E(NCS )=0.000 E(NOE )=32.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=128.457 E(kin)=49.527 temperature=3.499 | | Etotal =116.651 grad(E)=0.463 E(BOND)=34.474 E(ANGL)=47.363 | | E(DIHE)=9.502 E(IMPR)=17.975 E(VDW )=60.996 E(ELEC)=77.547 | | E(HARM)=0.000 E(CDIH)=2.967 E(NCS )=0.000 E(NOE )=6.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590763 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3841.971 E(kin)=6017.239 temperature=425.163 | | Etotal =-9859.210 grad(E)=31.876 E(BOND)=1969.089 E(ANGL)=1645.003 | | E(DIHE)=2301.383 E(IMPR)=245.346 E(VDW )=438.300 E(ELEC)=-16500.085 | | E(HARM)=0.000 E(CDIH)=9.629 E(NCS )=0.000 E(NOE )=32.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3860.830 E(kin)=6023.000 temperature=425.570 | | Etotal =-9883.830 grad(E)=31.976 E(BOND)=1976.436 E(ANGL)=1697.586 | | E(DIHE)=2299.524 E(IMPR)=247.177 E(VDW )=480.423 E(ELEC)=-16627.985 | | E(HARM)=0.000 E(CDIH)=9.896 E(NCS )=0.000 E(NOE )=33.113 | | 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)=28.965 E(kin)=33.217 temperature=2.347 | | Etotal =28.226 grad(E)=0.145 E(BOND)=23.919 E(ANGL)=25.096 | | E(DIHE)=4.887 E(IMPR)=4.786 E(VDW )=41.509 E(ELEC)=62.054 | | E(HARM)=0.000 E(CDIH)=2.950 E(NCS )=0.000 E(NOE )=4.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3692.414 E(kin)=6038.039 temperature=426.633 | | Etotal =-9730.453 grad(E)=32.179 E(BOND)=1989.650 E(ANGL)=1712.993 | | E(DIHE)=2295.666 E(IMPR)=248.550 E(VDW )=459.503 E(ELEC)=-16478.759 | | E(HARM)=0.000 E(CDIH)=9.216 E(NCS )=0.000 E(NOE )=32.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=159.569 E(kin)=46.002 temperature=3.250 | | Etotal =145.257 grad(E)=0.413 E(BOND)=32.716 E(ANGL)=42.710 | | E(DIHE)=8.695 E(IMPR)=14.966 E(VDW )=57.215 E(ELEC)=128.167 | | E(HARM)=0.000 E(CDIH)=3.000 E(NCS )=0.000 E(NOE )=5.888 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 591032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592780 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3942.346 E(kin)=6131.483 temperature=433.235 | | Etotal =-10073.829 grad(E)=31.553 E(BOND)=1924.940 E(ANGL)=1648.652 | | E(DIHE)=2284.511 E(IMPR)=253.726 E(VDW )=528.149 E(ELEC)=-16757.127 | | E(HARM)=0.000 E(CDIH)=7.744 E(NCS )=0.000 E(NOE )=35.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3852.633 E(kin)=6029.750 temperature=426.047 | | Etotal =-9882.383 grad(E)=32.028 E(BOND)=1980.465 E(ANGL)=1689.581 | | E(DIHE)=2290.311 E(IMPR)=243.749 E(VDW )=496.493 E(ELEC)=-16622.417 | | E(HARM)=0.000 E(CDIH)=9.436 E(NCS )=0.000 E(NOE )=29.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.633 E(kin)=39.913 temperature=2.820 | | Etotal =63.242 grad(E)=0.203 E(BOND)=33.478 E(ANGL)=26.114 | | E(DIHE)=8.090 E(IMPR)=10.827 E(VDW )=39.604 E(ELEC)=98.878 | | E(HARM)=0.000 E(CDIH)=3.263 E(NCS )=0.000 E(NOE )=3.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3732.469 E(kin)=6035.966 temperature=426.486 | | Etotal =-9768.436 grad(E)=32.141 E(BOND)=1987.354 E(ANGL)=1707.140 | | E(DIHE)=2294.327 E(IMPR)=247.350 E(VDW )=468.751 E(ELEC)=-16514.674 | | E(HARM)=0.000 E(CDIH)=9.271 E(NCS )=0.000 E(NOE )=32.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=155.709 E(kin)=44.702 temperature=3.159 | | Etotal =145.439 grad(E)=0.377 E(BOND)=33.148 E(ANGL)=40.514 | | E(DIHE)=8.856 E(IMPR)=14.199 E(VDW )=55.712 E(ELEC)=136.506 | | E(HARM)=0.000 E(CDIH)=3.070 E(NCS )=0.000 E(NOE )=5.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 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 4748 SELRPN: 779 atoms have been selected out of 4748 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 4748 SELRPN: 779 atoms have been selected out of 4748 SELRPN: 779 atoms have been selected out of 4748 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 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 4748 SELRPN: 11 atoms have been selected out of 4748 SELRPN: 11 atoms have been selected out of 4748 SELRPN: 11 atoms have been selected out of 4748 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 4748 SELRPN: 9 atoms have been selected out of 4748 SELRPN: 9 atoms have been selected out of 4748 SELRPN: 9 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 96 atoms have been selected out of 4748 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 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= 14244 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 velocity [A/ps] : -0.02717 0.00435 -0.02498 ang. mom. [amu A/ps] :-106737.44459-156717.59361 136512.18491 kin. ener. [Kcal/mol] : 0.39191 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 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)=-4333.960 E(kin)=5624.001 temperature=397.378 | | Etotal =-9957.961 grad(E)=31.319 E(BOND)=1891.942 E(ANGL)=1696.028 | | E(DIHE)=2284.511 E(IMPR)=355.216 E(VDW )=528.149 E(ELEC)=-16757.127 | | E(HARM)=0.000 E(CDIH)=7.744 E(NCS )=0.000 E(NOE )=35.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592490 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4556.133 E(kin)=5704.425 temperature=403.061 | | Etotal =-10260.558 grad(E)=30.983 E(BOND)=1851.443 E(ANGL)=1586.019 | | E(DIHE)=2289.770 E(IMPR)=270.174 E(VDW )=553.106 E(ELEC)=-16846.680 | | E(HARM)=0.000 E(CDIH)=7.240 E(NCS )=0.000 E(NOE )=28.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4441.474 E(kin)=5689.829 temperature=402.029 | | Etotal =-10131.304 grad(E)=31.200 E(BOND)=1898.273 E(ANGL)=1630.449 | | E(DIHE)=2282.825 E(IMPR)=276.200 E(VDW )=530.762 E(ELEC)=-16789.819 | | E(HARM)=0.000 E(CDIH)=8.888 E(NCS )=0.000 E(NOE )=31.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.405 E(kin)=36.229 temperature=2.560 | | Etotal =82.889 grad(E)=0.236 E(BOND)=28.484 E(ANGL)=41.968 | | E(DIHE)=7.255 E(IMPR)=30.939 E(VDW )=16.448 E(ELEC)=32.312 | | E(HARM)=0.000 E(CDIH)=3.499 E(NCS )=0.000 E(NOE )=4.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592766 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4663.377 E(kin)=5634.097 temperature=398.091 | | Etotal =-10297.474 grad(E)=31.505 E(BOND)=1837.830 E(ANGL)=1621.597 | | E(DIHE)=2283.662 E(IMPR)=234.064 E(VDW )=618.863 E(ELEC)=-16939.238 | | E(HARM)=0.000 E(CDIH)=12.698 E(NCS )=0.000 E(NOE )=33.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4654.916 E(kin)=5674.696 temperature=400.960 | | Etotal =-10329.612 grad(E)=30.917 E(BOND)=1876.110 E(ANGL)=1586.746 | | E(DIHE)=2287.282 E(IMPR)=248.071 E(VDW )=577.314 E(ELEC)=-16948.027 | | E(HARM)=0.000 E(CDIH)=10.707 E(NCS )=0.000 E(NOE )=32.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.718 E(kin)=55.511 temperature=3.922 | | Etotal =57.567 grad(E)=0.496 E(BOND)=32.111 E(ANGL)=35.200 | | E(DIHE)=8.297 E(IMPR)=11.975 E(VDW )=37.437 E(ELEC)=33.608 | | E(HARM)=0.000 E(CDIH)=3.735 E(NCS )=0.000 E(NOE )=3.371 | | E(COUP)=0.000 E(CARB)=0.000 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)=-4548.195 E(kin)=5682.262 temperature=401.495 | | Etotal =-10230.458 grad(E)=31.059 E(BOND)=1887.191 E(ANGL)=1608.598 | | E(DIHE)=2285.054 E(IMPR)=262.135 E(VDW )=554.038 E(ELEC)=-16868.923 | | E(HARM)=0.000 E(CDIH)=9.798 E(NCS )=0.000 E(NOE )=31.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.554 E(kin)=47.479 temperature=3.355 | | Etotal =122.163 grad(E)=0.414 E(BOND)=32.311 E(ANGL)=44.471 | | E(DIHE)=8.106 E(IMPR)=27.352 E(VDW )=37.119 E(ELEC)=85.698 | | E(HARM)=0.000 E(CDIH)=3.732 E(NCS )=0.000 E(NOE )=4.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593402 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4796.207 E(kin)=5690.439 temperature=402.072 | | Etotal =-10486.646 grad(E)=30.700 E(BOND)=1817.269 E(ANGL)=1569.371 | | E(DIHE)=2289.231 E(IMPR)=234.871 E(VDW )=597.629 E(ELEC)=-17031.471 | | E(HARM)=0.000 E(CDIH)=3.698 E(NCS )=0.000 E(NOE )=32.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4714.973 E(kin)=5677.979 temperature=401.192 | | Etotal =-10392.952 grad(E)=30.836 E(BOND)=1871.639 E(ANGL)=1553.742 | | E(DIHE)=2290.473 E(IMPR)=239.677 E(VDW )=580.192 E(ELEC)=-16967.358 | | E(HARM)=0.000 E(CDIH)=9.336 E(NCS )=0.000 E(NOE )=29.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.559 E(kin)=41.780 temperature=2.952 | | Etotal =64.464 grad(E)=0.401 E(BOND)=32.243 E(ANGL)=32.093 | | E(DIHE)=10.935 E(IMPR)=7.893 E(VDW )=33.087 E(ELEC)=31.020 | | E(HARM)=0.000 E(CDIH)=3.097 E(NCS )=0.000 E(NOE )=2.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4603.788 E(kin)=5680.835 temperature=401.394 | | Etotal =-10284.622 grad(E)=30.984 E(BOND)=1882.007 E(ANGL)=1590.313 | | E(DIHE)=2286.860 E(IMPR)=254.649 E(VDW )=562.756 E(ELEC)=-16901.734 | | E(HARM)=0.000 E(CDIH)=9.644 E(NCS )=0.000 E(NOE )=30.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=129.498 E(kin)=45.703 temperature=3.229 | | Etotal =131.157 grad(E)=0.423 E(BOND)=33.111 E(ANGL)=48.275 | | E(DIHE)=9.497 E(IMPR)=25.132 E(VDW )=37.887 E(ELEC)=85.849 | | E(HARM)=0.000 E(CDIH)=3.540 E(NCS )=0.000 E(NOE )=3.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594709 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4759.540 E(kin)=5631.996 temperature=397.943 | | Etotal =-10391.535 grad(E)=30.795 E(BOND)=1826.749 E(ANGL)=1612.239 | | E(DIHE)=2273.444 E(IMPR)=244.097 E(VDW )=530.666 E(ELEC)=-16932.874 | | E(HARM)=0.000 E(CDIH)=10.693 E(NCS )=0.000 E(NOE )=43.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4774.899 E(kin)=5655.160 temperature=399.580 | | Etotal =-10430.059 grad(E)=30.747 E(BOND)=1865.306 E(ANGL)=1558.884 | | E(DIHE)=2282.666 E(IMPR)=247.900 E(VDW )=554.229 E(ELEC)=-16981.747 | | E(HARM)=0.000 E(CDIH)=7.488 E(NCS )=0.000 E(NOE )=35.215 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.786 E(kin)=27.743 temperature=1.960 | | Etotal =30.503 grad(E)=0.218 E(BOND)=26.733 E(ANGL)=32.580 | | E(DIHE)=11.903 E(IMPR)=7.477 E(VDW )=46.404 E(ELEC)=59.313 | | E(HARM)=0.000 E(CDIH)=2.308 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 200 steps ----------------------------- | E(kin)+E(total)=-4646.566 E(kin)=5674.416 temperature=400.940 | | Etotal =-10320.981 grad(E)=30.925 E(BOND)=1877.832 E(ANGL)=1582.456 | | E(DIHE)=2285.812 E(IMPR)=252.962 E(VDW )=560.624 E(ELEC)=-16921.738 | | E(HARM)=0.000 E(CDIH)=9.105 E(NCS )=0.000 E(NOE )=31.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=134.708 E(kin)=43.389 temperature=3.066 | | Etotal =130.767 grad(E)=0.396 E(BOND)=32.453 E(ANGL)=46.887 | | E(DIHE)=10.313 E(IMPR)=22.276 E(VDW )=40.355 E(ELEC)=87.221 | | E(HARM)=0.000 E(CDIH)=3.406 E(NCS )=0.000 E(NOE )=4.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 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 4748 SELRPN: 779 atoms have been selected out of 4748 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 4748 SELRPN: 779 atoms have been selected out of 4748 SELRPN: 779 atoms have been selected out of 4748 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 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 4748 SELRPN: 11 atoms have been selected out of 4748 SELRPN: 11 atoms have been selected out of 4748 SELRPN: 11 atoms have been selected out of 4748 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 4748 SELRPN: 9 atoms have been selected out of 4748 SELRPN: 9 atoms have been selected out of 4748 SELRPN: 9 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 96 atoms have been selected out of 4748 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 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= 14244 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 velocity [A/ps] : -0.00895 -0.02321 0.06534 ang. mom. [amu A/ps] : 53793.41524 49234.17053-134621.45453 kin. ener. [Kcal/mol] : 1.38679 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 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)=-5040.868 E(kin)=5239.322 temperature=370.198 | | Etotal =-10280.189 grad(E)=30.622 E(BOND)=1795.182 E(ANGL)=1657.514 | | E(DIHE)=2273.444 E(IMPR)=341.736 E(VDW )=530.666 E(ELEC)=-16932.874 | | E(HARM)=0.000 E(CDIH)=10.693 E(NCS )=0.000 E(NOE )=43.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594282 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5396.318 E(kin)=5349.208 temperature=377.962 | | Etotal =-10745.526 grad(E)=29.822 E(BOND)=1795.154 E(ANGL)=1463.188 | | E(DIHE)=2280.052 E(IMPR)=259.505 E(VDW )=597.080 E(ELEC)=-17171.388 | | E(HARM)=0.000 E(CDIH)=5.837 E(NCS )=0.000 E(NOE )=25.046 | | 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)=-5207.260 E(kin)=5353.248 temperature=378.247 | | Etotal =-10560.508 grad(E)=29.869 E(BOND)=1774.548 E(ANGL)=1507.501 | | E(DIHE)=2284.944 E(IMPR)=278.166 E(VDW )=600.825 E(ELEC)=-17051.089 | | E(HARM)=0.000 E(CDIH)=7.762 E(NCS )=0.000 E(NOE )=36.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=99.898 E(kin)=48.796 temperature=3.448 | | Etotal =112.585 grad(E)=0.245 E(BOND)=35.153 E(ANGL)=43.203 | | E(DIHE)=10.464 E(IMPR)=22.790 E(VDW )=31.866 E(ELEC)=71.446 | | E(HARM)=0.000 E(CDIH)=3.238 E(NCS )=0.000 E(NOE )=5.735 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 594080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593518 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5524.794 E(kin)=5251.620 temperature=371.066 | | Etotal =-10776.415 grad(E)=29.798 E(BOND)=1754.075 E(ANGL)=1510.544 | | E(DIHE)=2284.082 E(IMPR)=248.563 E(VDW )=641.068 E(ELEC)=-17251.800 | | E(HARM)=0.000 E(CDIH)=11.686 E(NCS )=0.000 E(NOE )=25.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5471.754 E(kin)=5320.615 temperature=375.941 | | Etotal =-10792.369 grad(E)=29.581 E(BOND)=1755.695 E(ANGL)=1456.905 | | E(DIHE)=2281.713 E(IMPR)=254.891 E(VDW )=683.510 E(ELEC)=-17264.514 | | E(HARM)=0.000 E(CDIH)=10.402 E(NCS )=0.000 E(NOE )=29.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.432 E(kin)=39.163 temperature=2.767 | | Etotal =59.308 grad(E)=0.278 E(BOND)=30.477 E(ANGL)=27.089 | | E(DIHE)=5.425 E(IMPR)=9.209 E(VDW )=40.335 E(ELEC)=82.462 | | E(HARM)=0.000 E(CDIH)=2.764 E(NCS )=0.000 E(NOE )=3.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5339.507 E(kin)=5336.931 temperature=377.094 | | Etotal =-10676.438 grad(E)=29.725 E(BOND)=1765.122 E(ANGL)=1482.203 | | E(DIHE)=2283.328 E(IMPR)=266.529 E(VDW )=642.168 E(ELEC)=-17157.801 | | E(HARM)=0.000 E(CDIH)=9.082 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 100 steps ----------------------- | E(kin)+E(total)=153.951 E(kin)=47.155 temperature=3.332 | | Etotal =146.753 grad(E)=0.299 E(BOND)=34.222 E(ANGL)=44.047 | | E(DIHE)=8.490 E(IMPR)=20.917 E(VDW )=55.049 E(ELEC)=131.681 | | E(HARM)=0.000 E(CDIH)=3.287 E(NCS )=0.000 E(NOE )=6.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594079 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5527.892 E(kin)=5319.447 temperature=375.859 | | Etotal =-10847.339 grad(E)=29.331 E(BOND)=1720.092 E(ANGL)=1491.392 | | E(DIHE)=2289.247 E(IMPR)=242.858 E(VDW )=686.875 E(ELEC)=-17320.508 | | E(HARM)=0.000 E(CDIH)=5.488 E(NCS )=0.000 E(NOE )=37.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5513.307 E(kin)=5308.647 temperature=375.096 | | Etotal =-10821.954 grad(E)=29.502 E(BOND)=1742.666 E(ANGL)=1486.147 | | E(DIHE)=2278.319 E(IMPR)=260.393 E(VDW )=672.305 E(ELEC)=-17303.338 | | E(HARM)=0.000 E(CDIH)=8.355 E(NCS )=0.000 E(NOE )=33.198 | | 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 50 steps ----------------------- | E(kin)+E(total)=13.465 E(kin)=29.329 temperature=2.072 | | Etotal =31.208 grad(E)=0.210 E(BOND)=25.434 E(ANGL)=29.996 | | E(DIHE)=6.213 E(IMPR)=7.086 E(VDW )=30.641 E(ELEC)=30.742 | | E(HARM)=0.000 E(CDIH)=2.062 E(NCS )=0.000 E(NOE )=6.207 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5397.440 E(kin)=5327.503 temperature=376.428 | | Etotal =-10724.944 grad(E)=29.651 E(BOND)=1757.637 E(ANGL)=1483.518 | | E(DIHE)=2281.659 E(IMPR)=264.484 E(VDW )=652.213 E(ELEC)=-17206.314 | | E(HARM)=0.000 E(CDIH)=8.840 E(NCS )=0.000 E(NOE )=33.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=150.245 E(kin)=44.124 temperature=3.118 | | Etotal =139.240 grad(E)=0.292 E(BOND)=33.294 E(ANGL)=39.960 | | E(DIHE)=8.154 E(IMPR)=17.798 E(VDW )=50.350 E(ELEC)=128.770 | | E(HARM)=0.000 E(CDIH)=2.956 E(NCS )=0.000 E(NOE )=6.166 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 594155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594446 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5576.981 E(kin)=5385.689 temperature=380.539 | | Etotal =-10962.671 grad(E)=29.239 E(BOND)=1727.635 E(ANGL)=1438.647 | | E(DIHE)=2282.177 E(IMPR)=251.631 E(VDW )=617.686 E(ELEC)=-17322.553 | | E(HARM)=0.000 E(CDIH)=8.043 E(NCS )=0.000 E(NOE )=34.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5550.291 E(kin)=5315.192 temperature=375.558 | | Etotal =-10865.483 grad(E)=29.401 E(BOND)=1739.400 E(ANGL)=1473.434 | | E(DIHE)=2283.821 E(IMPR)=248.848 E(VDW )=632.055 E(ELEC)=-17286.870 | | E(HARM)=0.000 E(CDIH)=8.905 E(NCS )=0.000 E(NOE )=34.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.025 E(kin)=30.778 temperature=2.175 | | Etotal =40.699 grad(E)=0.218 E(BOND)=26.123 E(ANGL)=28.037 | | E(DIHE)=7.846 E(IMPR)=5.619 E(VDW )=47.574 E(ELEC)=26.348 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=3.823 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5435.653 E(kin)=5324.425 temperature=376.211 | | Etotal =-10760.078 grad(E)=29.588 E(BOND)=1753.077 E(ANGL)=1480.997 | | E(DIHE)=2282.199 E(IMPR)=260.575 E(VDW )=647.174 E(ELEC)=-17226.453 | | E(HARM)=0.000 E(CDIH)=8.856 E(NCS )=0.000 E(NOE )=33.496 | | 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)=146.561 E(kin)=41.538 temperature=2.935 | | Etotal =136.595 grad(E)=0.296 E(BOND)=32.624 E(ANGL)=37.593 | | E(DIHE)=8.132 E(IMPR)=17.068 E(VDW )=50.431 E(ELEC)=117.587 | | E(HARM)=0.000 E(CDIH)=3.020 E(NCS )=0.000 E(NOE )=5.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 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 4748 SELRPN: 779 atoms have been selected out of 4748 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 4748 SELRPN: 779 atoms have been selected out of 4748 SELRPN: 779 atoms have been selected out of 4748 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 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 4748 SELRPN: 11 atoms have been selected out of 4748 SELRPN: 11 atoms have been selected out of 4748 SELRPN: 11 atoms have been selected out of 4748 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 4748 SELRPN: 9 atoms have been selected out of 4748 SELRPN: 9 atoms have been selected out of 4748 SELRPN: 9 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 96 atoms have been selected out of 4748 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 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= 14244 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 velocity [A/ps] : 0.04750 0.01614 -0.00173 ang. mom. [amu A/ps] :-123842.34694 20886.33002 -63519.39705 kin. ener. [Kcal/mol] : 0.71476 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 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)=-5818.413 E(kin)=5027.212 temperature=355.210 | | Etotal =-10845.625 grad(E)=29.152 E(BOND)=1699.657 E(ANGL)=1483.018 | | E(DIHE)=2282.177 E(IMPR)=352.283 E(VDW )=617.686 E(ELEC)=-17322.553 | | E(HARM)=0.000 E(CDIH)=8.043 E(NCS )=0.000 E(NOE )=34.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596429 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6147.471 E(kin)=5039.170 temperature=356.055 | | Etotal =-11186.641 grad(E)=28.901 E(BOND)=1730.897 E(ANGL)=1424.169 | | E(DIHE)=2277.360 E(IMPR)=252.739 E(VDW )=637.740 E(ELEC)=-17543.695 | | E(HARM)=0.000 E(CDIH)=2.552 E(NCS )=0.000 E(NOE )=31.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6037.539 E(kin)=4994.912 temperature=352.928 | | Etotal =-11032.451 grad(E)=29.282 E(BOND)=1710.399 E(ANGL)=1450.727 | | E(DIHE)=2288.050 E(IMPR)=276.375 E(VDW )=619.117 E(ELEC)=-17418.450 | | E(HARM)=0.000 E(CDIH)=8.340 E(NCS )=0.000 E(NOE )=32.992 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=96.546 E(kin)=51.906 temperature=3.668 | | Etotal =85.570 grad(E)=0.359 E(BOND)=42.167 E(ANGL)=33.896 | | E(DIHE)=7.127 E(IMPR)=22.759 E(VDW )=48.936 E(ELEC)=64.213 | | E(HARM)=0.000 E(CDIH)=3.368 E(NCS )=0.000 E(NOE )=3.930 | | 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 597048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599120 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6272.860 E(kin)=4905.343 temperature=346.599 | | Etotal =-11178.203 grad(E)=29.217 E(BOND)=1743.561 E(ANGL)=1441.304 | | E(DIHE)=2270.095 E(IMPR)=235.385 E(VDW )=808.471 E(ELEC)=-17708.543 | | E(HARM)=0.000 E(CDIH)=9.030 E(NCS )=0.000 E(NOE )=22.495 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6253.370 E(kin)=4966.631 temperature=350.930 | | Etotal =-11220.000 grad(E)=29.030 E(BOND)=1696.706 E(ANGL)=1420.988 | | E(DIHE)=2277.527 E(IMPR)=256.080 E(VDW )=673.119 E(ELEC)=-17586.129 | | E(HARM)=0.000 E(CDIH)=8.431 E(NCS )=0.000 E(NOE )=33.278 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.275 E(kin)=39.338 temperature=2.780 | | Etotal =38.781 grad(E)=0.193 E(BOND)=37.932 E(ANGL)=32.354 | | E(DIHE)=4.656 E(IMPR)=7.986 E(VDW )=50.825 E(ELEC)=45.161 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=5.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6145.454 E(kin)=4980.772 temperature=351.929 | | Etotal =-11126.226 grad(E)=29.156 E(BOND)=1703.552 E(ANGL)=1435.857 | | E(DIHE)=2282.789 E(IMPR)=266.227 E(VDW )=646.118 E(ELEC)=-17502.289 | | E(HARM)=0.000 E(CDIH)=8.385 E(NCS )=0.000 E(NOE )=33.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=130.247 E(kin)=48.175 temperature=3.404 | | Etotal =114.921 grad(E)=0.314 E(BOND)=40.686 E(ANGL)=36.317 | | E(DIHE)=7.995 E(IMPR)=19.846 E(VDW )=56.728 E(ELEC)=100.551 | | E(HARM)=0.000 E(CDIH)=3.400 E(NCS )=0.000 E(NOE )=4.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602165 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6452.230 E(kin)=4950.293 temperature=349.775 | | Etotal =-11402.522 grad(E)=29.003 E(BOND)=1704.125 E(ANGL)=1387.526 | | E(DIHE)=2290.243 E(IMPR)=255.861 E(VDW )=805.298 E(ELEC)=-17877.186 | | E(HARM)=0.000 E(CDIH)=2.102 E(NCS )=0.000 E(NOE )=29.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6374.767 E(kin)=4976.714 temperature=351.642 | | Etotal =-11351.481 grad(E)=28.906 E(BOND)=1690.825 E(ANGL)=1375.638 | | E(DIHE)=2280.816 E(IMPR)=259.125 E(VDW )=769.186 E(ELEC)=-17764.984 | | E(HARM)=0.000 E(CDIH)=6.498 E(NCS )=0.000 E(NOE )=31.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.421 E(kin)=38.167 temperature=2.697 | | Etotal =66.989 grad(E)=0.263 E(BOND)=34.468 E(ANGL)=35.256 | | E(DIHE)=8.276 E(IMPR)=13.188 E(VDW )=19.555 E(ELEC)=52.547 | | E(HARM)=0.000 E(CDIH)=2.101 E(NCS )=0.000 E(NOE )=3.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6221.892 E(kin)=4979.419 temperature=351.833 | | Etotal =-11201.311 grad(E)=29.073 E(BOND)=1699.310 E(ANGL)=1415.784 | | E(DIHE)=2282.131 E(IMPR)=263.860 E(VDW )=687.140 E(ELEC)=-17589.854 | | E(HARM)=0.000 E(CDIH)=7.756 E(NCS )=0.000 E(NOE )=32.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.999 E(kin)=45.127 temperature=3.189 | | Etotal =146.887 grad(E)=0.321 E(BOND)=39.186 E(ANGL)=45.820 | | E(DIHE)=8.143 E(IMPR)=18.214 E(VDW )=75.090 E(ELEC)=151.644 | | E(HARM)=0.000 E(CDIH)=3.158 E(NCS )=0.000 E(NOE )=4.666 | | 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 603131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605575 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6576.232 E(kin)=4932.352 temperature=348.508 | | Etotal =-11508.584 grad(E)=28.678 E(BOND)=1690.692 E(ANGL)=1372.377 | | E(DIHE)=2278.808 E(IMPR)=230.814 E(VDW )=721.611 E(ELEC)=-17834.476 | | E(HARM)=0.000 E(CDIH)=4.076 E(NCS )=0.000 E(NOE )=27.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6512.236 E(kin)=4968.345 temperature=351.051 | | Etotal =-11480.581 grad(E)=28.677 E(BOND)=1674.860 E(ANGL)=1354.401 | | E(DIHE)=2276.235 E(IMPR)=242.363 E(VDW )=771.003 E(ELEC)=-17837.366 | | E(HARM)=0.000 E(CDIH)=7.765 E(NCS )=0.000 E(NOE )=30.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.461 E(kin)=39.674 temperature=2.803 | | Etotal =65.404 grad(E)=0.347 E(BOND)=37.463 E(ANGL)=31.204 | | E(DIHE)=8.451 E(IMPR)=9.872 E(VDW )=39.451 E(ELEC)=36.350 | | E(HARM)=0.000 E(CDIH)=2.563 E(NCS )=0.000 E(NOE )=3.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6294.478 E(kin)=4976.650 temperature=351.638 | | Etotal =-11271.128 grad(E)=28.974 E(BOND)=1693.197 E(ANGL)=1400.438 | | E(DIHE)=2280.657 E(IMPR)=258.486 E(VDW )=708.106 E(ELEC)=-17651.732 | | E(HARM)=0.000 E(CDIH)=7.758 E(NCS )=0.000 E(NOE )=31.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=186.403 E(kin)=44.089 temperature=3.115 | | Etotal =178.535 grad(E)=0.370 E(BOND)=40.182 E(ANGL)=50.245 | | E(DIHE)=8.608 E(IMPR)=18.969 E(VDW )=77.050 E(ELEC)=170.482 | | E(HARM)=0.000 E(CDIH)=3.020 E(NCS )=0.000 E(NOE )=4.559 | | 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] : -13.32530 -13.48326 -8.04092 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 4748 SELRPN: 779 atoms have been selected out of 4748 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 4748 SELRPN: 779 atoms have been selected out of 4748 SELRPN: 779 atoms have been selected out of 4748 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 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 4748 SELRPN: 11 atoms have been selected out of 4748 SELRPN: 11 atoms have been selected out of 4748 SELRPN: 11 atoms have been selected out of 4748 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 4748 SELRPN: 9 atoms have been selected out of 4748 SELRPN: 9 atoms have been selected out of 4748 SELRPN: 9 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 96 atoms have been selected out of 4748 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 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= 14244 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 velocity [A/ps] : -0.05243 0.01241 -0.02653 ang. mom. [amu A/ps] : 178751.75556 -10131.37130 28708.12512 kin. ener. [Kcal/mol] : 1.02314 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 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)=-6756.530 E(kin)=4644.329 temperature=328.157 | | Etotal =-11400.859 grad(E)=28.682 E(BOND)=1664.422 E(ANGL)=1414.046 | | E(DIHE)=2278.808 E(IMPR)=323.140 E(VDW )=721.611 E(ELEC)=-17834.476 | | E(HARM)=0.000 E(CDIH)=4.076 E(NCS )=0.000 E(NOE )=27.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604316 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7201.597 E(kin)=4637.792 temperature=327.695 | | Etotal =-11839.389 grad(E)=27.741 E(BOND)=1628.746 E(ANGL)=1259.346 | | E(DIHE)=2284.525 E(IMPR)=253.691 E(VDW )=711.516 E(ELEC)=-18029.986 | | E(HARM)=0.000 E(CDIH)=7.448 E(NCS )=0.000 E(NOE )=45.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7037.083 E(kin)=4654.572 temperature=328.881 | | Etotal =-11691.655 grad(E)=28.100 E(BOND)=1635.375 E(ANGL)=1316.421 | | E(DIHE)=2288.579 E(IMPR)=241.996 E(VDW )=718.956 E(ELEC)=-17936.657 | | E(HARM)=0.000 E(CDIH)=7.918 E(NCS )=0.000 E(NOE )=35.757 | | 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)=135.953 E(kin)=42.238 temperature=2.984 | | Etotal =118.136 grad(E)=0.443 E(BOND)=31.183 E(ANGL)=31.680 | | E(DIHE)=6.605 E(IMPR)=23.881 E(VDW )=14.395 E(ELEC)=77.631 | | E(HARM)=0.000 E(CDIH)=2.452 E(NCS )=0.000 E(NOE )=8.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603620 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7181.627 E(kin)=4579.064 temperature=323.545 | | Etotal =-11760.691 grad(E)=27.534 E(BOND)=1616.093 E(ANGL)=1282.264 | | E(DIHE)=2281.623 E(IMPR)=222.671 E(VDW )=733.887 E(ELEC)=-17936.949 | | E(HARM)=0.000 E(CDIH)=6.050 E(NCS )=0.000 E(NOE )=33.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7197.012 E(kin)=4594.450 temperature=324.632 | | Etotal =-11791.461 grad(E)=27.820 E(BOND)=1607.216 E(ANGL)=1283.875 | | E(DIHE)=2293.366 E(IMPR)=240.577 E(VDW )=685.251 E(ELEC)=-17940.815 | | E(HARM)=0.000 E(CDIH)=6.502 E(NCS )=0.000 E(NOE )=32.568 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.630 E(kin)=39.159 temperature=2.767 | | Etotal =43.468 grad(E)=0.406 E(BOND)=25.860 E(ANGL)=36.268 | | E(DIHE)=6.313 E(IMPR)=11.283 E(VDW )=24.426 E(ELEC)=37.281 | | E(HARM)=0.000 E(CDIH)=2.407 E(NCS )=0.000 E(NOE )=5.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7117.047 E(kin)=4624.511 temperature=326.756 | | Etotal =-11741.558 grad(E)=27.960 E(BOND)=1621.295 E(ANGL)=1300.148 | | E(DIHE)=2290.972 E(IMPR)=241.286 E(VDW )=702.103 E(ELEC)=-17938.736 | | E(HARM)=0.000 E(CDIH)=7.210 E(NCS )=0.000 E(NOE )=34.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=125.663 E(kin)=50.620 temperature=3.577 | | Etotal =102.044 grad(E)=0.447 E(BOND)=31.919 E(ANGL)=37.740 | | E(DIHE)=6.890 E(IMPR)=18.690 E(VDW )=26.191 E(ELEC)=60.931 | | E(HARM)=0.000 E(CDIH)=2.530 E(NCS )=0.000 E(NOE )=7.091 | | 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 603827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604001 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7187.310 E(kin)=4585.329 temperature=323.988 | | Etotal =-11772.639 grad(E)=27.498 E(BOND)=1644.260 E(ANGL)=1284.550 | | E(DIHE)=2277.739 E(IMPR)=247.372 E(VDW )=787.295 E(ELEC)=-18060.043 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=41.194 | | 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)=-7176.990 E(kin)=4601.204 temperature=325.110 | | Etotal =-11778.194 grad(E)=27.816 E(BOND)=1616.118 E(ANGL)=1293.270 | | E(DIHE)=2289.236 E(IMPR)=235.145 E(VDW )=756.461 E(ELEC)=-18012.589 | | E(HARM)=0.000 E(CDIH)=6.503 E(NCS )=0.000 E(NOE )=37.664 | | 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)=13.530 E(kin)=26.428 temperature=1.867 | | Etotal =27.735 grad(E)=0.215 E(BOND)=21.830 E(ANGL)=29.776 | | E(DIHE)=6.265 E(IMPR)=6.339 E(VDW )=24.498 E(ELEC)=50.713 | | E(HARM)=0.000 E(CDIH)=2.372 E(NCS )=0.000 E(NOE )=4.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7137.028 E(kin)=4616.742 temperature=326.208 | | Etotal =-11753.770 grad(E)=27.912 E(BOND)=1619.570 E(ANGL)=1297.855 | | E(DIHE)=2290.393 E(IMPR)=239.239 E(VDW )=720.223 E(ELEC)=-17963.354 | | E(HARM)=0.000 E(CDIH)=6.974 E(NCS )=0.000 E(NOE )=35.330 | | 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 150 steps ----------------------- | E(kin)+E(total)=106.710 E(kin)=45.407 temperature=3.208 | | Etotal =86.584 grad(E)=0.392 E(BOND)=29.052 E(ANGL)=35.434 | | E(DIHE)=6.738 E(IMPR)=15.958 E(VDW )=36.248 E(ELEC)=67.412 | | E(HARM)=0.000 E(CDIH)=2.501 E(NCS )=0.000 E(NOE )=6.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604563 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7301.868 E(kin)=4590.356 temperature=324.343 | | Etotal =-11892.224 grad(E)=27.574 E(BOND)=1591.805 E(ANGL)=1277.725 | | E(DIHE)=2285.024 E(IMPR)=242.433 E(VDW )=705.039 E(ELEC)=-18038.791 | | E(HARM)=0.000 E(CDIH)=3.710 E(NCS )=0.000 E(NOE )=40.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7254.629 E(kin)=4613.982 temperature=326.013 | | Etotal =-11868.611 grad(E)=27.717 E(BOND)=1606.218 E(ANGL)=1278.839 | | E(DIHE)=2282.782 E(IMPR)=239.575 E(VDW )=689.222 E(ELEC)=-18004.611 | | E(HARM)=0.000 E(CDIH)=6.591 E(NCS )=0.000 E(NOE )=32.772 | | 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 50 steps ----------------------- | E(kin)+E(total)=57.689 E(kin)=34.883 temperature=2.465 | | Etotal =62.328 grad(E)=0.312 E(BOND)=32.517 E(ANGL)=28.588 | | E(DIHE)=7.120 E(IMPR)=8.258 E(VDW )=50.782 E(ELEC)=22.334 | | E(HARM)=0.000 E(CDIH)=2.067 E(NCS )=0.000 E(NOE )=3.676 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7166.428 E(kin)=4616.052 temperature=326.159 | | Etotal =-11782.480 grad(E)=27.864 E(BOND)=1616.232 E(ANGL)=1293.101 | | E(DIHE)=2288.491 E(IMPR)=239.323 E(VDW )=712.472 E(ELEC)=-17973.668 | | E(HARM)=0.000 E(CDIH)=6.878 E(NCS )=0.000 E(NOE )=34.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=109.386 E(kin)=43.035 temperature=3.041 | | Etotal =95.219 grad(E)=0.383 E(BOND)=30.509 E(ANGL)=34.840 | | E(DIHE)=7.588 E(IMPR)=14.424 E(VDW )=42.548 E(ELEC)=62.066 | | E(HARM)=0.000 E(CDIH)=2.406 E(NCS )=0.000 E(NOE )=6.039 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 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 4748 SELRPN: 779 atoms have been selected out of 4748 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 4748 SELRPN: 779 atoms have been selected out of 4748 SELRPN: 779 atoms have been selected out of 4748 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 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 4748 SELRPN: 11 atoms have been selected out of 4748 SELRPN: 11 atoms have been selected out of 4748 SELRPN: 11 atoms have been selected out of 4748 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 4748 SELRPN: 9 atoms have been selected out of 4748 SELRPN: 9 atoms have been selected out of 4748 SELRPN: 9 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 96 atoms have been selected out of 4748 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 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= 14244 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 velocity [A/ps] : -0.02244 0.01633 -0.01368 ang. mom. [amu A/ps] :-119881.70929 163788.59535 105685.14969 kin. ener. [Kcal/mol] : 0.27160 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 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)=-7478.516 E(kin)=4304.668 temperature=304.157 | | Etotal =-11783.184 grad(E)=27.705 E(BOND)=1566.777 E(ANGL)=1317.216 | | E(DIHE)=2285.024 E(IMPR)=337.009 E(VDW )=705.039 E(ELEC)=-18038.791 | | E(HARM)=0.000 E(CDIH)=3.710 E(NCS )=0.000 E(NOE )=40.832 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 604969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605252 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7945.863 E(kin)=4248.373 temperature=300.180 | | Etotal =-12194.236 grad(E)=26.806 E(BOND)=1516.247 E(ANGL)=1241.844 | | E(DIHE)=2276.036 E(IMPR)=250.710 E(VDW )=764.281 E(ELEC)=-18279.344 | | E(HARM)=0.000 E(CDIH)=1.928 E(NCS )=0.000 E(NOE )=34.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7767.488 E(kin)=4302.164 temperature=303.980 | | Etotal =-12069.653 grad(E)=27.028 E(BOND)=1541.988 E(ANGL)=1241.311 | | E(DIHE)=2284.678 E(IMPR)=248.251 E(VDW )=732.533 E(ELEC)=-18164.408 | | E(HARM)=0.000 E(CDIH)=5.507 E(NCS )=0.000 E(NOE )=40.489 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.339 E(kin)=35.027 temperature=2.475 | | Etotal =120.762 grad(E)=0.278 E(BOND)=29.932 E(ANGL)=39.759 | | E(DIHE)=6.185 E(IMPR)=17.971 E(VDW )=26.774 E(ELEC)=87.992 | | E(HARM)=0.000 E(CDIH)=2.617 E(NCS )=0.000 E(NOE )=4.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8034.304 E(kin)=4259.792 temperature=300.986 | | Etotal =-12294.096 grad(E)=26.688 E(BOND)=1546.766 E(ANGL)=1193.972 | | E(DIHE)=2276.641 E(IMPR)=220.889 E(VDW )=786.011 E(ELEC)=-18359.069 | | E(HARM)=0.000 E(CDIH)=9.969 E(NCS )=0.000 E(NOE )=30.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7967.444 E(kin)=4256.961 temperature=300.786 | | Etotal =-12224.405 grad(E)=26.688 E(BOND)=1517.613 E(ANGL)=1229.884 | | E(DIHE)=2288.220 E(IMPR)=232.467 E(VDW )=766.036 E(ELEC)=-18301.187 | | E(HARM)=0.000 E(CDIH)=6.536 E(NCS )=0.000 E(NOE )=36.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.511 E(kin)=31.613 temperature=2.234 | | Etotal =43.342 grad(E)=0.173 E(BOND)=29.049 E(ANGL)=21.746 | | E(DIHE)=11.158 E(IMPR)=9.312 E(VDW )=19.588 E(ELEC)=39.150 | | E(HARM)=0.000 E(CDIH)=2.698 E(NCS )=0.000 E(NOE )=5.462 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7867.466 E(kin)=4279.563 temperature=302.383 | | Etotal =-12147.029 grad(E)=26.858 E(BOND)=1529.800 E(ANGL)=1235.598 | | E(DIHE)=2286.449 E(IMPR)=240.359 E(VDW )=749.285 E(ELEC)=-18232.798 | | E(HARM)=0.000 E(CDIH)=6.021 E(NCS )=0.000 E(NOE )=38.257 | | 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 100 steps ----------------------- | E(kin)+E(total)=142.258 E(kin)=40.298 temperature=2.847 | | Etotal =119.240 grad(E)=0.287 E(BOND)=31.912 E(ANGL)=32.550 | | E(DIHE)=9.193 E(IMPR)=16.344 E(VDW )=28.825 E(ELEC)=96.513 | | E(HARM)=0.000 E(CDIH)=2.707 E(NCS )=0.000 E(NOE )=5.644 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 606781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8115.262 E(kin)=4284.677 temperature=302.745 | | Etotal =-12399.939 grad(E)=26.412 E(BOND)=1489.127 E(ANGL)=1204.187 | | E(DIHE)=2290.036 E(IMPR)=211.871 E(VDW )=848.884 E(ELEC)=-18493.943 | | E(HARM)=0.000 E(CDIH)=4.554 E(NCS )=0.000 E(NOE )=45.345 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8083.028 E(kin)=4255.933 temperature=300.714 | | Etotal =-12338.960 grad(E)=26.532 E(BOND)=1513.826 E(ANGL)=1218.501 | | E(DIHE)=2286.251 E(IMPR)=234.531 E(VDW )=797.924 E(ELEC)=-18431.384 | | E(HARM)=0.000 E(CDIH)=6.605 E(NCS )=0.000 E(NOE )=34.786 | | 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 50 steps ----------------------- | E(kin)+E(total)=16.075 E(kin)=26.674 temperature=1.885 | | Etotal =27.548 grad(E)=0.128 E(BOND)=31.195 E(ANGL)=19.037 | | E(DIHE)=7.204 E(IMPR)=13.022 E(VDW )=37.227 E(ELEC)=58.277 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=5.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7939.320 E(kin)=4271.686 temperature=301.827 | | Etotal =-12211.006 grad(E)=26.749 E(BOND)=1524.475 E(ANGL)=1229.899 | | E(DIHE)=2286.383 E(IMPR)=238.416 E(VDW )=765.498 E(ELEC)=-18298.993 | | E(HARM)=0.000 E(CDIH)=6.216 E(NCS )=0.000 E(NOE )=37.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=154.608 E(kin)=37.998 temperature=2.685 | | Etotal =133.858 grad(E)=0.290 E(BOND)=32.558 E(ANGL)=29.868 | | E(DIHE)=8.582 E(IMPR)=15.561 E(VDW )=39.263 E(ELEC)=126.908 | | E(HARM)=0.000 E(CDIH)=2.455 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 | ------------------------------------------------------------------------------- NBONDS: found 610134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612389 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8107.750 E(kin)=4198.639 temperature=296.665 | | Etotal =-12306.390 grad(E)=26.918 E(BOND)=1531.825 E(ANGL)=1240.092 | | E(DIHE)=2282.810 E(IMPR)=220.785 E(VDW )=893.364 E(ELEC)=-18522.020 | | E(HARM)=0.000 E(CDIH)=12.920 E(NCS )=0.000 E(NOE )=33.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8133.949 E(kin)=4243.602 temperature=299.842 | | Etotal =-12377.551 grad(E)=26.445 E(BOND)=1510.049 E(ANGL)=1214.479 | | E(DIHE)=2282.054 E(IMPR)=221.414 E(VDW )=829.401 E(ELEC)=-18476.858 | | E(HARM)=0.000 E(CDIH)=8.425 E(NCS )=0.000 E(NOE )=33.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.465 E(kin)=31.622 temperature=2.234 | | Etotal =34.448 grad(E)=0.249 E(BOND)=28.065 E(ANGL)=19.382 | | E(DIHE)=5.316 E(IMPR)=7.597 E(VDW )=21.110 E(ELEC)=40.687 | | E(HARM)=0.000 E(CDIH)=2.265 E(NCS )=0.000 E(NOE )=7.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7987.977 E(kin)=4264.665 temperature=301.331 | | Etotal =-12252.642 grad(E)=26.673 E(BOND)=1520.869 E(ANGL)=1226.044 | | E(DIHE)=2285.301 E(IMPR)=234.166 E(VDW )=781.473 E(ELEC)=-18343.459 | | E(HARM)=0.000 E(CDIH)=6.768 E(NCS )=0.000 E(NOE )=36.196 | | 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 200 steps ----------------------- | E(kin)+E(total)=158.353 E(kin)=38.481 temperature=2.719 | | Etotal =137.607 grad(E)=0.309 E(BOND)=32.108 E(ANGL)=28.417 | | E(DIHE)=8.113 E(IMPR)=15.819 E(VDW )=45.092 E(ELEC)=135.738 | | E(HARM)=0.000 E(CDIH)=2.592 E(NCS )=0.000 E(NOE )=6.381 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 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 4748 SELRPN: 779 atoms have been selected out of 4748 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 4748 SELRPN: 779 atoms have been selected out of 4748 SELRPN: 779 atoms have been selected out of 4748 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 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 4748 SELRPN: 11 atoms have been selected out of 4748 SELRPN: 11 atoms have been selected out of 4748 SELRPN: 11 atoms have been selected out of 4748 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 4748 SELRPN: 9 atoms have been selected out of 4748 SELRPN: 9 atoms have been selected out of 4748 SELRPN: 9 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 96 atoms have been selected out of 4748 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 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= 14244 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 velocity [A/ps] : -0.02417 0.01062 0.05912 ang. mom. [amu A/ps] : 763.29867 -43400.77457 56241.15007 kin. ener. [Kcal/mol] : 1.18920 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 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)=-8369.986 E(kin)=3848.311 temperature=271.912 | | Etotal =-12218.298 grad(E)=27.090 E(BOND)=1508.737 E(ANGL)=1279.879 | | E(DIHE)=2282.810 E(IMPR)=292.178 E(VDW )=893.364 E(ELEC)=-18522.020 | | E(HARM)=0.000 E(CDIH)=12.920 E(NCS )=0.000 E(NOE )=33.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613248 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8805.808 E(kin)=3894.481 temperature=275.174 | | Etotal =-12700.289 grad(E)=25.761 E(BOND)=1438.316 E(ANGL)=1146.123 | | E(DIHE)=2280.970 E(IMPR)=219.408 E(VDW )=827.197 E(ELEC)=-18659.793 | | E(HARM)=0.000 E(CDIH)=3.744 E(NCS )=0.000 E(NOE )=43.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8647.923 E(kin)=3945.576 temperature=278.785 | | Etotal =-12593.499 grad(E)=25.970 E(BOND)=1466.126 E(ANGL)=1174.669 | | E(DIHE)=2286.958 E(IMPR)=227.153 E(VDW )=829.101 E(ELEC)=-18621.761 | | E(HARM)=0.000 E(CDIH)=7.665 E(NCS )=0.000 E(NOE )=36.591 | | 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)=140.800 E(kin)=43.090 temperature=3.045 | | Etotal =118.756 grad(E)=0.277 E(BOND)=31.107 E(ANGL)=34.140 | | E(DIHE)=3.701 E(IMPR)=15.834 E(VDW )=20.049 E(ELEC)=54.225 | | E(HARM)=0.000 E(CDIH)=2.931 E(NCS )=0.000 E(NOE )=4.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8847.383 E(kin)=3900.239 temperature=275.581 | | Etotal =-12747.622 grad(E)=25.737 E(BOND)=1432.616 E(ANGL)=1091.708 | | E(DIHE)=2278.374 E(IMPR)=209.027 E(VDW )=886.550 E(ELEC)=-18677.280 | | E(HARM)=0.000 E(CDIH)=5.156 E(NCS )=0.000 E(NOE )=26.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8843.916 E(kin)=3897.082 temperature=275.358 | | Etotal =-12740.998 grad(E)=25.673 E(BOND)=1452.827 E(ANGL)=1130.160 | | E(DIHE)=2273.652 E(IMPR)=205.337 E(VDW )=863.895 E(ELEC)=-18705.367 | | E(HARM)=0.000 E(CDIH)=6.051 E(NCS )=0.000 E(NOE )=32.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.605 E(kin)=24.588 temperature=1.737 | | Etotal =32.610 grad(E)=0.113 E(BOND)=21.443 E(ANGL)=23.596 | | E(DIHE)=4.973 E(IMPR)=7.064 E(VDW )=15.856 E(ELEC)=21.088 | | E(HARM)=0.000 E(CDIH)=1.784 E(NCS )=0.000 E(NOE )=5.975 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8745.919 E(kin)=3921.329 temperature=277.071 | | Etotal =-12667.248 grad(E)=25.822 E(BOND)=1459.476 E(ANGL)=1152.414 | | E(DIHE)=2280.305 E(IMPR)=216.245 E(VDW )=846.498 E(ELEC)=-18663.564 | | E(HARM)=0.000 E(CDIH)=6.858 E(NCS )=0.000 E(NOE )=34.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=141.055 E(kin)=42.645 temperature=3.013 | | Etotal =114.115 grad(E)=0.259 E(BOND)=27.531 E(ANGL)=36.829 | | E(DIHE)=7.967 E(IMPR)=16.410 E(VDW )=25.087 E(ELEC)=58.652 | | E(HARM)=0.000 E(CDIH)=2.557 E(NCS )=0.000 E(NOE )=5.517 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 614879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616064 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8970.493 E(kin)=3883.326 temperature=274.386 | | Etotal =-12853.819 grad(E)=25.247 E(BOND)=1412.438 E(ANGL)=1126.739 | | E(DIHE)=2285.402 E(IMPR)=211.372 E(VDW )=869.948 E(ELEC)=-18796.501 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=33.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8934.354 E(kin)=3906.172 temperature=276.000 | | Etotal =-12840.525 grad(E)=25.546 E(BOND)=1438.245 E(ANGL)=1120.915 | | E(DIHE)=2283.418 E(IMPR)=209.371 E(VDW )=873.805 E(ELEC)=-18809.035 | | E(HARM)=0.000 E(CDIH)=6.298 E(NCS )=0.000 E(NOE )=36.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.754 E(kin)=26.377 temperature=1.864 | | Etotal =47.107 grad(E)=0.213 E(BOND)=21.031 E(ANGL)=24.494 | | E(DIHE)=7.988 E(IMPR)=8.945 E(VDW )=16.125 E(ELEC)=57.155 | | E(HARM)=0.000 E(CDIH)=1.562 E(NCS )=0.000 E(NOE )=5.753 | | E(COUP)=0.000 E(CARB)=0.000 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)=-8808.731 E(kin)=3916.277 temperature=276.714 | | Etotal =-12725.007 grad(E)=25.730 E(BOND)=1452.399 E(ANGL)=1141.914 | | E(DIHE)=2281.343 E(IMPR)=213.954 E(VDW )=855.600 E(ELEC)=-18712.054 | | E(HARM)=0.000 E(CDIH)=6.671 E(NCS )=0.000 E(NOE )=35.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=148.257 E(kin)=38.670 temperature=2.732 | | Etotal =126.859 grad(E)=0.277 E(BOND)=27.439 E(ANGL)=36.397 | | E(DIHE)=8.108 E(IMPR)=14.721 E(VDW )=25.922 E(ELEC)=89.916 | | E(HARM)=0.000 E(CDIH)=2.289 E(NCS )=0.000 E(NOE )=5.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619655 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8997.722 E(kin)=3892.356 temperature=275.024 | | Etotal =-12890.078 grad(E)=25.428 E(BOND)=1456.218 E(ANGL)=1141.508 | | E(DIHE)=2270.226 E(IMPR)=192.938 E(VDW )=945.936 E(ELEC)=-18941.835 | | E(HARM)=0.000 E(CDIH)=5.434 E(NCS )=0.000 E(NOE )=39.497 | | 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)=-8965.923 E(kin)=3896.088 temperature=275.288 | | Etotal =-12862.011 grad(E)=25.476 E(BOND)=1436.373 E(ANGL)=1121.316 | | E(DIHE)=2279.182 E(IMPR)=217.072 E(VDW )=909.795 E(ELEC)=-18866.521 | | E(HARM)=0.000 E(CDIH)=6.275 E(NCS )=0.000 E(NOE )=34.498 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.037 E(kin)=25.976 temperature=1.835 | | Etotal =37.318 grad(E)=0.228 E(BOND)=19.062 E(ANGL)=25.812 | | E(DIHE)=4.474 E(IMPR)=9.325 E(VDW )=27.939 E(ELEC)=44.924 | | E(HARM)=0.000 E(CDIH)=1.895 E(NCS )=0.000 E(NOE )=3.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8848.029 E(kin)=3911.229 temperature=276.358 | | Etotal =-12759.258 grad(E)=25.666 E(BOND)=1448.393 E(ANGL)=1136.765 | | E(DIHE)=2280.803 E(IMPR)=214.733 E(VDW )=869.149 E(ELEC)=-18750.671 | | E(HARM)=0.000 E(CDIH)=6.572 E(NCS )=0.000 E(NOE )=34.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=145.903 E(kin)=36.968 temperature=2.612 | | Etotal =126.244 grad(E)=0.287 E(BOND)=26.527 E(ANGL)=35.209 | | E(DIHE)=7.428 E(IMPR)=13.641 E(VDW )=35.353 E(ELEC)=105.081 | | E(HARM)=0.000 E(CDIH)=2.204 E(NCS )=0.000 E(NOE )=5.261 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 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 4748 SELRPN: 779 atoms have been selected out of 4748 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 4748 SELRPN: 779 atoms have been selected out of 4748 SELRPN: 779 atoms have been selected out of 4748 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 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 4748 SELRPN: 11 atoms have been selected out of 4748 SELRPN: 11 atoms have been selected out of 4748 SELRPN: 11 atoms have been selected out of 4748 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 4748 SELRPN: 9 atoms have been selected out of 4748 SELRPN: 9 atoms have been selected out of 4748 SELRPN: 9 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 96 atoms have been selected out of 4748 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 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= 14244 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 velocity [A/ps] : 0.03321 -0.00621 0.00845 ang. mom. [amu A/ps] : -53439.20493 155726.35878-283927.12300 kin. ener. [Kcal/mol] : 0.34403 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 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)=-9276.414 E(kin)=3539.995 temperature=250.127 | | Etotal =-12816.409 grad(E)=25.692 E(BOND)=1434.394 E(ANGL)=1176.782 | | E(DIHE)=2270.226 E(IMPR)=253.156 E(VDW )=945.936 E(ELEC)=-18941.835 | | E(HARM)=0.000 E(CDIH)=5.434 E(NCS )=0.000 E(NOE )=39.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620257 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9698.169 E(kin)=3556.870 temperature=251.320 | | Etotal =-13255.040 grad(E)=24.523 E(BOND)=1346.851 E(ANGL)=1038.047 | | E(DIHE)=2273.231 E(IMPR)=199.427 E(VDW )=926.715 E(ELEC)=-19088.251 | | E(HARM)=0.000 E(CDIH)=8.258 E(NCS )=0.000 E(NOE )=40.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9524.120 E(kin)=3589.742 temperature=253.642 | | Etotal =-13113.862 grad(E)=24.835 E(BOND)=1382.627 E(ANGL)=1067.580 | | E(DIHE)=2277.359 E(IMPR)=204.476 E(VDW )=934.151 E(ELEC)=-19024.360 | | E(HARM)=0.000 E(CDIH)=6.045 E(NCS )=0.000 E(NOE )=38.261 | | 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)=128.694 E(kin)=37.224 temperature=2.630 | | Etotal =116.119 grad(E)=0.296 E(BOND)=29.139 E(ANGL)=31.571 | | E(DIHE)=5.933 E(IMPR)=13.442 E(VDW )=10.427 E(ELEC)=59.945 | | E(HARM)=0.000 E(CDIH)=2.173 E(NCS )=0.000 E(NOE )=4.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621754 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9781.883 E(kin)=3533.607 temperature=249.676 | | Etotal =-13315.490 grad(E)=24.148 E(BOND)=1351.727 E(ANGL)=1026.801 | | E(DIHE)=2284.555 E(IMPR)=193.185 E(VDW )=970.754 E(ELEC)=-19178.852 | | E(HARM)=0.000 E(CDIH)=4.742 E(NCS )=0.000 E(NOE )=31.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9752.835 E(kin)=3547.906 temperature=250.686 | | Etotal =-13300.741 grad(E)=24.453 E(BOND)=1358.528 E(ANGL)=1022.395 | | E(DIHE)=2279.271 E(IMPR)=198.321 E(VDW )=979.834 E(ELEC)=-19182.176 | | E(HARM)=0.000 E(CDIH)=5.924 E(NCS )=0.000 E(NOE )=37.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.037 E(kin)=28.032 temperature=1.981 | | Etotal =28.672 grad(E)=0.167 E(BOND)=30.038 E(ANGL)=21.009 | | E(DIHE)=10.268 E(IMPR)=6.873 E(VDW )=30.004 E(ELEC)=39.440 | | E(HARM)=0.000 E(CDIH)=1.503 E(NCS )=0.000 E(NOE )=3.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9638.477 E(kin)=3568.824 temperature=252.164 | | Etotal =-13207.301 grad(E)=24.644 E(BOND)=1370.577 E(ANGL)=1044.988 | | E(DIHE)=2278.315 E(IMPR)=201.398 E(VDW )=956.993 E(ELEC)=-19103.268 | | E(HARM)=0.000 E(CDIH)=5.984 E(NCS )=0.000 E(NOE )=37.712 | | 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 100 steps ----------------------- | E(kin)+E(total)=146.901 E(kin)=39.029 temperature=2.758 | | Etotal =126.031 grad(E)=0.307 E(BOND)=31.951 E(ANGL)=35.064 | | E(DIHE)=8.440 E(IMPR)=11.110 E(VDW )=32.034 E(ELEC)=93.813 | | E(HARM)=0.000 E(CDIH)=1.869 E(NCS )=0.000 E(NOE )=3.633 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 622119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623048 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9840.465 E(kin)=3597.550 temperature=254.194 | | Etotal =-13438.015 grad(E)=23.946 E(BOND)=1325.110 E(ANGL)=1001.779 | | E(DIHE)=2268.669 E(IMPR)=200.872 E(VDW )=1026.542 E(ELEC)=-19306.234 | | E(HARM)=0.000 E(CDIH)=9.497 E(NCS )=0.000 E(NOE )=35.750 | | 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)=-9808.324 E(kin)=3546.208 temperature=250.566 | | Etotal =-13354.532 grad(E)=24.383 E(BOND)=1350.348 E(ANGL)=1028.959 | | E(DIHE)=2270.796 E(IMPR)=193.961 E(VDW )=1011.925 E(ELEC)=-19254.074 | | E(HARM)=0.000 E(CDIH)=5.370 E(NCS )=0.000 E(NOE )=38.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.488 E(kin)=30.063 temperature=2.124 | | Etotal =37.579 grad(E)=0.289 E(BOND)=29.348 E(ANGL)=25.481 | | E(DIHE)=5.970 E(IMPR)=7.568 E(VDW )=20.539 E(ELEC)=36.508 | | E(HARM)=0.000 E(CDIH)=2.364 E(NCS )=0.000 E(NOE )=3.586 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9695.093 E(kin)=3561.285 temperature=251.632 | | Etotal =-13256.378 grad(E)=24.557 E(BOND)=1363.834 E(ANGL)=1039.645 | | E(DIHE)=2275.809 E(IMPR)=198.919 E(VDW )=975.303 E(ELEC)=-19153.537 | | E(HARM)=0.000 E(CDIH)=5.780 E(NCS )=0.000 E(NOE )=37.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=144.796 E(kin)=37.821 temperature=2.672 | | Etotal =126.004 grad(E)=0.325 E(BOND)=32.536 E(ANGL)=33.063 | | E(DIHE)=8.481 E(IMPR)=10.662 E(VDW )=38.669 E(ELEC)=106.609 | | E(HARM)=0.000 E(CDIH)=2.068 E(NCS )=0.000 E(NOE )=3.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625387 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9963.154 E(kin)=3560.127 temperature=251.550 | | Etotal =-13523.281 grad(E)=24.044 E(BOND)=1371.734 E(ANGL)=989.871 | | E(DIHE)=2273.488 E(IMPR)=194.665 E(VDW )=1072.880 E(ELEC)=-19461.970 | | E(HARM)=0.000 E(CDIH)=3.534 E(NCS )=0.000 E(NOE )=32.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9889.507 E(kin)=3553.353 temperature=251.071 | | Etotal =-13442.860 grad(E)=24.242 E(BOND)=1349.695 E(ANGL)=1029.165 | | E(DIHE)=2274.564 E(IMPR)=193.808 E(VDW )=1047.209 E(ELEC)=-19374.722 | | E(HARM)=0.000 E(CDIH)=5.710 E(NCS )=0.000 E(NOE )=31.710 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.366 E(kin)=29.135 temperature=2.059 | | Etotal =43.819 grad(E)=0.294 E(BOND)=25.625 E(ANGL)=20.164 | | E(DIHE)=5.910 E(IMPR)=7.995 E(VDW )=32.015 E(ELEC)=57.174 | | E(HARM)=0.000 E(CDIH)=2.248 E(NCS )=0.000 E(NOE )=4.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9743.697 E(kin)=3559.302 temperature=251.491 | | Etotal =-13302.999 grad(E)=24.478 E(BOND)=1360.299 E(ANGL)=1037.025 | | E(DIHE)=2275.498 E(IMPR)=197.641 E(VDW )=993.280 E(ELEC)=-19208.833 | | E(HARM)=0.000 E(CDIH)=5.762 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=151.653 E(kin)=36.012 temperature=2.544 | | Etotal =137.507 grad(E)=0.346 E(BOND)=31.553 E(ANGL)=30.694 | | E(DIHE)=7.935 E(IMPR)=10.302 E(VDW )=48.448 E(ELEC)=136.068 | | E(HARM)=0.000 E(CDIH)=2.114 E(NCS )=0.000 E(NOE )=4.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 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 4748 SELRPN: 779 atoms have been selected out of 4748 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 4748 SELRPN: 779 atoms have been selected out of 4748 SELRPN: 779 atoms have been selected out of 4748 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 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 4748 SELRPN: 11 atoms have been selected out of 4748 SELRPN: 11 atoms have been selected out of 4748 SELRPN: 11 atoms have been selected out of 4748 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 4748 SELRPN: 9 atoms have been selected out of 4748 SELRPN: 9 atoms have been selected out of 4748 SELRPN: 9 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 96 atoms have been selected out of 4748 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 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= 14244 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 velocity [A/ps] : 0.00586 0.00216 -0.00483 ang. mom. [amu A/ps] : -30122.93214 123478.40477 48191.78996 kin. ener. [Kcal/mol] : 0.01769 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 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)=-10301.587 E(kin)=3146.936 temperature=222.355 | | Etotal =-13448.523 grad(E)=24.387 E(BOND)=1352.286 E(ANGL)=1024.113 | | E(DIHE)=2273.488 E(IMPR)=254.630 E(VDW )=1072.880 E(ELEC)=-19461.970 | | E(HARM)=0.000 E(CDIH)=3.534 E(NCS )=0.000 E(NOE )=32.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625923 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10610.450 E(kin)=3224.688 temperature=227.848 | | Etotal =-13835.138 grad(E)=23.390 E(BOND)=1327.498 E(ANGL)=921.119 | | E(DIHE)=2288.939 E(IMPR)=182.562 E(VDW )=1064.692 E(ELEC)=-19655.098 | | E(HARM)=0.000 E(CDIH)=3.940 E(NCS )=0.000 E(NOE )=31.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10453.565 E(kin)=3223.383 temperature=227.756 | | Etotal =-13676.948 grad(E)=23.794 E(BOND)=1317.653 E(ANGL)=973.616 | | E(DIHE)=2279.764 E(IMPR)=190.561 E(VDW )=1055.582 E(ELEC)=-19532.760 | | E(HARM)=0.000 E(CDIH)=5.054 E(NCS )=0.000 E(NOE )=33.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=89.535 E(kin)=23.043 temperature=1.628 | | Etotal =91.042 grad(E)=0.195 E(BOND)=23.058 E(ANGL)=24.169 | | E(DIHE)=5.396 E(IMPR)=14.104 E(VDW )=17.722 E(ELEC)=54.297 | | E(HARM)=0.000 E(CDIH)=1.914 E(NCS )=0.000 E(NOE )=3.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626291 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10696.987 E(kin)=3227.115 temperature=228.020 | | Etotal =-13924.102 grad(E)=23.219 E(BOND)=1313.234 E(ANGL)=942.128 | | E(DIHE)=2265.972 E(IMPR)=184.682 E(VDW )=1110.337 E(ELEC)=-19779.819 | | E(HARM)=0.000 E(CDIH)=2.673 E(NCS )=0.000 E(NOE )=36.692 | | 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)=-10650.138 E(kin)=3195.439 temperature=225.782 | | Etotal =-13845.578 grad(E)=23.409 E(BOND)=1292.516 E(ANGL)=938.103 | | E(DIHE)=2274.747 E(IMPR)=187.053 E(VDW )=1095.041 E(ELEC)=-19673.114 | | E(HARM)=0.000 E(CDIH)=3.282 E(NCS )=0.000 E(NOE )=36.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.354 E(kin)=22.878 temperature=1.616 | | Etotal =30.718 grad(E)=0.121 E(BOND)=27.013 E(ANGL)=12.290 | | E(DIHE)=5.837 E(IMPR)=8.945 E(VDW )=16.359 E(ELEC)=40.220 | | E(HARM)=0.000 E(CDIH)=1.325 E(NCS )=0.000 E(NOE )=3.851 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10551.852 E(kin)=3209.411 temperature=226.769 | | Etotal =-13761.263 grad(E)=23.602 E(BOND)=1305.085 E(ANGL)=955.859 | | E(DIHE)=2277.255 E(IMPR)=188.807 E(VDW )=1075.312 E(ELEC)=-19602.937 | | E(HARM)=0.000 E(CDIH)=4.168 E(NCS )=0.000 E(NOE )=35.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=117.555 E(kin)=26.877 temperature=1.899 | | Etotal =108.283 grad(E)=0.252 E(BOND)=28.083 E(ANGL)=26.132 | | E(DIHE)=6.155 E(IMPR)=11.939 E(VDW )=26.079 E(ELEC)=84.898 | | E(HARM)=0.000 E(CDIH)=1.869 E(NCS )=0.000 E(NOE )=4.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626753 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10755.866 E(kin)=3196.206 temperature=225.836 | | Etotal =-13952.072 grad(E)=23.231 E(BOND)=1289.335 E(ANGL)=943.275 | | E(DIHE)=2266.404 E(IMPR)=180.705 E(VDW )=1131.225 E(ELEC)=-19803.087 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=34.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10754.705 E(kin)=3190.676 temperature=225.445 | | Etotal =-13945.381 grad(E)=23.257 E(BOND)=1286.532 E(ANGL)=937.394 | | E(DIHE)=2265.844 E(IMPR)=180.141 E(VDW )=1109.311 E(ELEC)=-19767.500 | | E(HARM)=0.000 E(CDIH)=4.519 E(NCS )=0.000 E(NOE )=38.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.484 E(kin)=27.250 temperature=1.925 | | Etotal =28.913 grad(E)=0.133 E(BOND)=26.862 E(ANGL)=13.325 | | E(DIHE)=4.191 E(IMPR)=5.739 E(VDW )=20.253 E(ELEC)=33.878 | | E(HARM)=0.000 E(CDIH)=1.344 E(NCS )=0.000 E(NOE )=2.859 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10619.470 E(kin)=3203.166 temperature=226.328 | | Etotal =-13822.636 grad(E)=23.487 E(BOND)=1298.901 E(ANGL)=949.704 | | E(DIHE)=2273.452 E(IMPR)=185.918 E(VDW )=1086.645 E(ELEC)=-19657.791 | | E(HARM)=0.000 E(CDIH)=4.285 E(NCS )=0.000 E(NOE )=36.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.165 E(kin)=28.410 temperature=2.007 | | Etotal =125.015 grad(E)=0.273 E(BOND)=29.030 E(ANGL)=24.294 | | E(DIHE)=7.749 E(IMPR)=11.077 E(VDW )=29.104 E(ELEC)=105.857 | | E(HARM)=0.000 E(CDIH)=1.720 E(NCS )=0.000 E(NOE )=3.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627687 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10751.118 E(kin)=3176.957 temperature=224.476 | | Etotal =-13928.075 grad(E)=23.414 E(BOND)=1319.369 E(ANGL)=907.677 | | E(DIHE)=2259.562 E(IMPR)=209.326 E(VDW )=992.102 E(ELEC)=-19655.642 | | E(HARM)=0.000 E(CDIH)=7.168 E(NCS )=0.000 E(NOE )=32.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10751.730 E(kin)=3183.824 temperature=224.961 | | Etotal =-13935.554 grad(E)=23.256 E(BOND)=1277.810 E(ANGL)=939.727 | | E(DIHE)=2262.980 E(IMPR)=186.838 E(VDW )=1058.890 E(ELEC)=-19704.596 | | E(HARM)=0.000 E(CDIH)=5.917 E(NCS )=0.000 E(NOE )=36.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.813 E(kin)=22.432 temperature=1.585 | | Etotal =21.592 grad(E)=0.137 E(BOND)=28.154 E(ANGL)=14.181 | | E(DIHE)=4.303 E(IMPR)=7.825 E(VDW )=43.650 E(ELEC)=53.125 | | E(HARM)=0.000 E(CDIH)=1.254 E(NCS )=0.000 E(NOE )=4.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10652.535 E(kin)=3198.331 temperature=225.986 | | Etotal =-13850.865 grad(E)=23.429 E(BOND)=1293.628 E(ANGL)=947.210 | | E(DIHE)=2270.834 E(IMPR)=186.148 E(VDW )=1079.706 E(ELEC)=-19669.493 | | E(HARM)=0.000 E(CDIH)=4.693 E(NCS )=0.000 E(NOE )=36.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=131.152 E(kin)=28.307 temperature=2.000 | | Etotal =119.284 grad(E)=0.266 E(BOND)=30.227 E(ANGL)=22.619 | | E(DIHE)=8.380 E(IMPR)=10.368 E(VDW )=35.440 E(ELEC)=97.574 | | E(HARM)=0.000 E(CDIH)=1.764 E(NCS )=0.000 E(NOE )=4.261 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 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 4748 SELRPN: 779 atoms have been selected out of 4748 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 4748 SELRPN: 779 atoms have been selected out of 4748 SELRPN: 779 atoms have been selected out of 4748 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 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 4748 SELRPN: 11 atoms have been selected out of 4748 SELRPN: 11 atoms have been selected out of 4748 SELRPN: 11 atoms have been selected out of 4748 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 4748 SELRPN: 9 atoms have been selected out of 4748 SELRPN: 9 atoms have been selected out of 4748 SELRPN: 9 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 96 atoms have been selected out of 4748 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 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= 14244 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 velocity [A/ps] : -0.00035 -0.01480 -0.00326 ang. mom. [amu A/ps] : -18748.46273 54724.52369 203480.32815 kin. ener. [Kcal/mol] : 0.06519 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 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)=-11088.002 E(kin)=2810.719 temperature=198.598 | | Etotal =-13898.721 grad(E)=23.528 E(BOND)=1301.488 E(ANGL)=938.455 | | E(DIHE)=2259.562 E(IMPR)=225.783 E(VDW )=992.102 E(ELEC)=-19655.642 | | E(HARM)=0.000 E(CDIH)=7.168 E(NCS )=0.000 E(NOE )=32.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628161 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11436.081 E(kin)=2856.613 temperature=201.841 | | Etotal =-14292.694 grad(E)=22.587 E(BOND)=1218.432 E(ANGL)=888.677 | | E(DIHE)=2262.931 E(IMPR)=165.755 E(VDW )=1099.780 E(ELEC)=-19971.401 | | E(HARM)=0.000 E(CDIH)=5.469 E(NCS )=0.000 E(NOE )=37.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11297.187 E(kin)=2874.514 temperature=203.106 | | Etotal =-14171.702 grad(E)=22.614 E(BOND)=1221.682 E(ANGL)=884.148 | | E(DIHE)=2259.949 E(IMPR)=180.757 E(VDW )=1033.742 E(ELEC)=-19794.700 | | E(HARM)=0.000 E(CDIH)=5.128 E(NCS )=0.000 E(NOE )=37.591 | | 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)=105.938 E(kin)=27.962 temperature=1.976 | | Etotal =94.202 grad(E)=0.330 E(BOND)=30.918 E(ANGL)=17.988 | | E(DIHE)=5.496 E(IMPR)=10.315 E(VDW )=35.621 E(ELEC)=103.099 | | E(HARM)=0.000 E(CDIH)=1.926 E(NCS )=0.000 E(NOE )=3.568 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 628506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629918 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11515.276 E(kin)=2817.546 temperature=199.081 | | Etotal =-14332.821 grad(E)=22.441 E(BOND)=1237.579 E(ANGL)=854.917 | | E(DIHE)=2264.209 E(IMPR)=183.098 E(VDW )=1066.346 E(ELEC)=-19978.247 | | E(HARM)=0.000 E(CDIH)=3.951 E(NCS )=0.000 E(NOE )=35.327 | | 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)=-11473.908 E(kin)=2838.746 temperature=200.579 | | Etotal =-14312.654 grad(E)=22.299 E(BOND)=1212.735 E(ANGL)=866.112 | | E(DIHE)=2266.819 E(IMPR)=169.366 E(VDW )=1106.752 E(ELEC)=-19975.778 | | E(HARM)=0.000 E(CDIH)=4.466 E(NCS )=0.000 E(NOE )=36.875 | | 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)=27.945 E(kin)=26.932 temperature=1.903 | | Etotal =38.817 grad(E)=0.247 E(BOND)=26.439 E(ANGL)=17.059 | | E(DIHE)=2.503 E(IMPR)=6.332 E(VDW )=26.514 E(ELEC)=21.327 | | E(HARM)=0.000 E(CDIH)=1.229 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 100 steps ----------------------------- | E(kin)+E(total)=-11385.548 E(kin)=2856.630 temperature=201.842 | | Etotal =-14242.178 grad(E)=22.456 E(BOND)=1217.209 E(ANGL)=875.130 | | E(DIHE)=2263.384 E(IMPR)=175.062 E(VDW )=1070.247 E(ELEC)=-19885.239 | | E(HARM)=0.000 E(CDIH)=4.797 E(NCS )=0.000 E(NOE )=37.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=117.514 E(kin)=32.763 temperature=2.315 | | Etotal =100.783 grad(E)=0.331 E(BOND)=29.112 E(ANGL)=19.713 | | E(DIHE)=5.480 E(IMPR)=10.281 E(VDW )=48.151 E(ELEC)=117.215 | | E(HARM)=0.000 E(CDIH)=1.649 E(NCS )=0.000 E(NOE )=3.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632304 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11545.230 E(kin)=2854.473 temperature=201.690 | | Etotal =-14399.703 grad(E)=22.001 E(BOND)=1212.750 E(ANGL)=839.321 | | E(DIHE)=2285.627 E(IMPR)=169.414 E(VDW )=1091.760 E(ELEC)=-20041.076 | | E(HARM)=0.000 E(CDIH)=7.169 E(NCS )=0.000 E(NOE )=35.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11545.479 E(kin)=2834.882 temperature=200.306 | | Etotal =-14380.362 grad(E)=22.163 E(BOND)=1203.126 E(ANGL)=852.775 | | E(DIHE)=2273.386 E(IMPR)=169.755 E(VDW )=1084.806 E(ELEC)=-20003.549 | | E(HARM)=0.000 E(CDIH)=4.220 E(NCS )=0.000 E(NOE )=35.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.805 E(kin)=22.966 temperature=1.623 | | Etotal =22.448 grad(E)=0.251 E(BOND)=23.476 E(ANGL)=15.066 | | E(DIHE)=9.102 E(IMPR)=5.258 E(VDW )=23.786 E(ELEC)=29.749 | | E(HARM)=0.000 E(CDIH)=1.999 E(NCS )=0.000 E(NOE )=2.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11438.858 E(kin)=2849.381 temperature=201.330 | | Etotal =-14288.239 grad(E)=22.358 E(BOND)=1212.514 E(ANGL)=867.678 | | E(DIHE)=2266.718 E(IMPR)=173.293 E(VDW )=1075.100 E(ELEC)=-19924.676 | | E(HARM)=0.000 E(CDIH)=4.605 E(NCS )=0.000 E(NOE )=36.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=122.216 E(kin)=31.568 temperature=2.231 | | Etotal =105.749 grad(E)=0.337 E(BOND)=28.156 E(ANGL)=21.114 | | E(DIHE)=8.358 E(IMPR)=9.270 E(VDW )=42.206 E(ELEC)=112.094 | | E(HARM)=0.000 E(CDIH)=1.794 E(NCS )=0.000 E(NOE )=3.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635886 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11610.092 E(kin)=2827.864 temperature=199.810 | | Etotal =-14437.955 grad(E)=21.764 E(BOND)=1225.570 E(ANGL)=831.381 | | E(DIHE)=2258.181 E(IMPR)=183.973 E(VDW )=1201.178 E(ELEC)=-20172.092 | | E(HARM)=0.000 E(CDIH)=1.939 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11570.721 E(kin)=2837.414 temperature=200.485 | | Etotal =-14408.136 grad(E)=22.128 E(BOND)=1208.069 E(ANGL)=849.975 | | E(DIHE)=2276.378 E(IMPR)=171.767 E(VDW )=1141.852 E(ELEC)=-20095.581 | | E(HARM)=0.000 E(CDIH)=3.577 E(NCS )=0.000 E(NOE )=35.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.903 E(kin)=20.367 temperature=1.439 | | Etotal =29.178 grad(E)=0.246 E(BOND)=24.133 E(ANGL)=11.872 | | E(DIHE)=8.164 E(IMPR)=7.023 E(VDW )=31.372 E(ELEC)=54.590 | | E(HARM)=0.000 E(CDIH)=1.248 E(NCS )=0.000 E(NOE )=3.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11471.824 E(kin)=2846.389 temperature=201.119 | | Etotal =-14318.213 grad(E)=22.301 E(BOND)=1211.403 E(ANGL)=863.253 | | E(DIHE)=2269.133 E(IMPR)=172.912 E(VDW )=1091.788 E(ELEC)=-19967.402 | | E(HARM)=0.000 E(CDIH)=4.348 E(NCS )=0.000 E(NOE )=36.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.673 E(kin)=29.630 temperature=2.094 | | Etotal =106.279 grad(E)=0.332 E(BOND)=27.275 E(ANGL)=20.697 | | E(DIHE)=9.304 E(IMPR)=8.787 E(VDW )=49.169 E(ELEC)=125.082 | | E(HARM)=0.000 E(CDIH)=1.733 E(NCS )=0.000 E(NOE )=3.298 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 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 4748 SELRPN: 779 atoms have been selected out of 4748 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 4748 SELRPN: 779 atoms have been selected out of 4748 SELRPN: 779 atoms have been selected out of 4748 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 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 4748 SELRPN: 11 atoms have been selected out of 4748 SELRPN: 11 atoms have been selected out of 4748 SELRPN: 11 atoms have been selected out of 4748 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 4748 SELRPN: 9 atoms have been selected out of 4748 SELRPN: 9 atoms have been selected out of 4748 SELRPN: 9 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 96 atoms have been selected out of 4748 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 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= 14244 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 velocity [A/ps] : 0.00538 0.03934 0.00416 ang. mom. [amu A/ps] : -68108.29668-137458.82252 -38348.68290 kin. ener. [Kcal/mol] : 0.45221 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 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)=-11967.228 E(kin)=2450.796 temperature=173.167 | | Etotal =-14418.023 grad(E)=21.834 E(BOND)=1207.203 E(ANGL)=860.344 | | E(DIHE)=2258.181 E(IMPR)=193.308 E(VDW )=1201.178 E(ELEC)=-20172.092 | | E(HARM)=0.000 E(CDIH)=1.939 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 | ------------------------------------------------------------------------------- NBONDS: found 636469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636086 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12342.395 E(kin)=2476.495 temperature=174.983 | | Etotal =-14818.890 grad(E)=20.759 E(BOND)=1148.285 E(ANGL)=752.698 | | E(DIHE)=2267.746 E(IMPR)=163.801 E(VDW )=1198.345 E(ELEC)=-20387.298 | | E(HARM)=0.000 E(CDIH)=4.102 E(NCS )=0.000 E(NOE )=33.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12184.583 E(kin)=2523.085 temperature=178.275 | | Etotal =-14707.668 grad(E)=20.855 E(BOND)=1155.966 E(ANGL)=789.035 | | E(DIHE)=2269.711 E(IMPR)=159.913 E(VDW )=1160.907 E(ELEC)=-20282.526 | | E(HARM)=0.000 E(CDIH)=4.175 E(NCS )=0.000 E(NOE )=35.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.659 E(kin)=24.156 temperature=1.707 | | Etotal =103.198 grad(E)=0.330 E(BOND)=25.644 E(ANGL)=22.481 | | E(DIHE)=4.993 E(IMPR)=8.871 E(VDW )=25.064 E(ELEC)=52.278 | | E(HARM)=0.000 E(CDIH)=1.244 E(NCS )=0.000 E(NOE )=4.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636812 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12340.842 E(kin)=2518.941 temperature=177.982 | | Etotal =-14859.783 grad(E)=20.216 E(BOND)=1147.874 E(ANGL)=757.387 | | E(DIHE)=2258.294 E(IMPR)=158.998 E(VDW )=1167.925 E(ELEC)=-20390.127 | | E(HARM)=0.000 E(CDIH)=5.173 E(NCS )=0.000 E(NOE )=34.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12337.321 E(kin)=2476.873 temperature=175.010 | | Etotal =-14814.194 grad(E)=20.592 E(BOND)=1131.779 E(ANGL)=763.103 | | E(DIHE)=2262.014 E(IMPR)=152.975 E(VDW )=1187.885 E(ELEC)=-20351.652 | | E(HARM)=0.000 E(CDIH)=3.751 E(NCS )=0.000 E(NOE )=35.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.697 E(kin)=17.726 temperature=1.252 | | Etotal =19.789 grad(E)=0.264 E(BOND)=18.844 E(ANGL)=16.249 | | E(DIHE)=4.875 E(IMPR)=6.904 E(VDW )=37.701 E(ELEC)=40.102 | | E(HARM)=0.000 E(CDIH)=0.717 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12260.952 E(kin)=2499.979 temperature=176.642 | | Etotal =-14760.931 grad(E)=20.724 E(BOND)=1143.872 E(ANGL)=776.069 | | E(DIHE)=2265.863 E(IMPR)=156.444 E(VDW )=1174.396 E(ELEC)=-20317.089 | | E(HARM)=0.000 E(CDIH)=3.963 E(NCS )=0.000 E(NOE )=35.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=112.065 E(kin)=31.349 temperature=2.215 | | Etotal =91.420 grad(E)=0.326 E(BOND)=25.546 E(ANGL)=23.513 | | E(DIHE)=6.258 E(IMPR)=8.673 E(VDW )=34.738 E(ELEC)=58.010 | | E(HARM)=0.000 E(CDIH)=1.037 E(NCS )=0.000 E(NOE )=4.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637715 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12411.483 E(kin)=2508.690 temperature=177.258 | | Etotal =-14920.173 grad(E)=20.156 E(BOND)=1147.347 E(ANGL)=725.850 | | E(DIHE)=2270.399 E(IMPR)=152.008 E(VDW )=1296.156 E(ELEC)=-20559.975 | | E(HARM)=0.000 E(CDIH)=3.703 E(NCS )=0.000 E(NOE )=44.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12394.152 E(kin)=2485.127 temperature=175.593 | | Etotal =-14879.279 grad(E)=20.472 E(BOND)=1131.558 E(ANGL)=758.711 | | E(DIHE)=2262.606 E(IMPR)=159.765 E(VDW )=1251.250 E(ELEC)=-20484.656 | | E(HARM)=0.000 E(CDIH)=4.943 E(NCS )=0.000 E(NOE )=36.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.434 E(kin)=22.862 temperature=1.615 | | Etotal =22.157 grad(E)=0.250 E(BOND)=19.314 E(ANGL)=14.525 | | E(DIHE)=5.697 E(IMPR)=4.977 E(VDW )=44.921 E(ELEC)=39.816 | | E(HARM)=0.000 E(CDIH)=1.752 E(NCS )=0.000 E(NOE )=3.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12305.352 E(kin)=2495.028 temperature=176.293 | | Etotal =-14800.380 grad(E)=20.640 E(BOND)=1139.768 E(ANGL)=770.283 | | E(DIHE)=2264.777 E(IMPR)=157.551 E(VDW )=1200.014 E(ELEC)=-20372.945 | | E(HARM)=0.000 E(CDIH)=4.290 E(NCS )=0.000 E(NOE )=35.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.429 E(kin)=29.638 temperature=2.094 | | Etotal =94.064 grad(E)=0.326 E(BOND)=24.354 E(ANGL)=22.491 | | E(DIHE)=6.268 E(IMPR)=7.801 E(VDW )=52.818 E(ELEC)=94.930 | | E(HARM)=0.000 E(CDIH)=1.398 E(NCS )=0.000 E(NOE )=4.252 | | 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 638312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639607 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12444.188 E(kin)=2436.043 temperature=172.125 | | Etotal =-14880.231 grad(E)=20.677 E(BOND)=1166.225 E(ANGL)=787.928 | | E(DIHE)=2247.312 E(IMPR)=166.868 E(VDW )=1266.932 E(ELEC)=-20550.791 | | E(HARM)=0.000 E(CDIH)=2.906 E(NCS )=0.000 E(NOE )=32.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12424.416 E(kin)=2479.874 temperature=175.222 | | Etotal =-14904.289 grad(E)=20.366 E(BOND)=1128.143 E(ANGL)=753.834 | | E(DIHE)=2256.977 E(IMPR)=158.933 E(VDW )=1256.889 E(ELEC)=-20502.271 | | E(HARM)=0.000 E(CDIH)=5.088 E(NCS )=0.000 E(NOE )=38.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.147 E(kin)=19.813 temperature=1.400 | | Etotal =25.034 grad(E)=0.279 E(BOND)=21.187 E(ANGL)=18.371 | | E(DIHE)=7.811 E(IMPR)=5.589 E(VDW )=16.988 E(ELEC)=25.244 | | E(HARM)=0.000 E(CDIH)=1.204 E(NCS )=0.000 E(NOE )=2.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12335.118 E(kin)=2491.240 temperature=176.025 | | Etotal =-14826.357 grad(E)=20.571 E(BOND)=1136.861 E(ANGL)=766.171 | | E(DIHE)=2262.827 E(IMPR)=157.896 E(VDW )=1214.233 E(ELEC)=-20405.276 | | E(HARM)=0.000 E(CDIH)=4.490 E(NCS )=0.000 E(NOE )=36.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=109.671 E(kin)=28.284 temperature=1.998 | | Etotal =93.899 grad(E)=0.336 E(BOND)=24.133 E(ANGL)=22.682 | | E(DIHE)=7.491 E(IMPR)=7.335 E(VDW )=52.640 E(ELEC)=100.270 | | E(HARM)=0.000 E(CDIH)=1.395 E(NCS )=0.000 E(NOE )=4.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 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 4748 SELRPN: 779 atoms have been selected out of 4748 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 4748 SELRPN: 779 atoms have been selected out of 4748 SELRPN: 779 atoms have been selected out of 4748 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 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 4748 SELRPN: 11 atoms have been selected out of 4748 SELRPN: 11 atoms have been selected out of 4748 SELRPN: 11 atoms have been selected out of 4748 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 4748 SELRPN: 9 atoms have been selected out of 4748 SELRPN: 9 atoms have been selected out of 4748 SELRPN: 9 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 96 atoms have been selected out of 4748 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 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= 14244 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 velocity [A/ps] : -0.01767 0.01682 -0.00675 ang. mom. [amu A/ps] : -2942.62185-113755.83766 5207.03900 kin. ener. [Kcal/mol] : 0.18169 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 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)=-12740.880 E(kin)=2111.977 temperature=149.227 | | Etotal =-14852.857 grad(E)=20.828 E(BOND)=1156.338 E(ANGL)=816.926 | | E(DIHE)=2247.312 E(IMPR)=175.131 E(VDW )=1266.932 E(ELEC)=-20550.791 | | E(HARM)=0.000 E(CDIH)=2.906 E(NCS )=0.000 E(NOE )=32.390 | | 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 639825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640262 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13163.415 E(kin)=2141.035 temperature=151.280 | | Etotal =-15304.450 grad(E)=19.330 E(BOND)=1087.812 E(ANGL)=675.615 | | E(DIHE)=2263.211 E(IMPR)=139.395 E(VDW )=1303.369 E(ELEC)=-20811.477 | | E(HARM)=0.000 E(CDIH)=4.409 E(NCS )=0.000 E(NOE )=33.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13001.095 E(kin)=2174.873 temperature=153.671 | | Etotal =-15175.969 grad(E)=19.573 E(BOND)=1080.096 E(ANGL)=710.152 | | E(DIHE)=2255.850 E(IMPR)=149.426 E(VDW )=1288.185 E(ELEC)=-20696.628 | | E(HARM)=0.000 E(CDIH)=4.360 E(NCS )=0.000 E(NOE )=32.591 | | 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)=129.815 E(kin)=28.150 temperature=1.989 | | Etotal =110.030 grad(E)=0.352 E(BOND)=25.214 E(ANGL)=26.787 | | E(DIHE)=5.243 E(IMPR)=7.195 E(VDW )=17.200 E(ELEC)=89.858 | | E(HARM)=0.000 E(CDIH)=1.333 E(NCS )=0.000 E(NOE )=1.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640775 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13221.824 E(kin)=2153.847 temperature=152.186 | | Etotal =-15375.671 grad(E)=18.725 E(BOND)=1082.814 E(ANGL)=664.378 | | E(DIHE)=2263.675 E(IMPR)=126.796 E(VDW )=1239.468 E(ELEC)=-20788.773 | | E(HARM)=0.000 E(CDIH)=4.335 E(NCS )=0.000 E(NOE )=31.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13203.132 E(kin)=2129.644 temperature=150.475 | | Etotal =-15332.776 grad(E)=19.143 E(BOND)=1062.706 E(ANGL)=681.187 | | E(DIHE)=2265.380 E(IMPR)=140.640 E(VDW )=1305.593 E(ELEC)=-20825.527 | | E(HARM)=0.000 E(CDIH)=4.631 E(NCS )=0.000 E(NOE )=32.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.445 E(kin)=15.095 temperature=1.067 | | Etotal =16.844 grad(E)=0.186 E(BOND)=17.460 E(ANGL)=14.471 | | E(DIHE)=2.255 E(IMPR)=4.500 E(VDW )=38.194 E(ELEC)=35.578 | | E(HARM)=0.000 E(CDIH)=1.073 E(NCS )=0.000 E(NOE )=2.319 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13102.114 E(kin)=2152.259 temperature=152.073 | | Etotal =-15254.372 grad(E)=19.358 E(BOND)=1071.401 E(ANGL)=695.670 | | E(DIHE)=2260.615 E(IMPR)=145.033 E(VDW )=1296.889 E(ELEC)=-20761.077 | | E(HARM)=0.000 E(CDIH)=4.495 E(NCS )=0.000 E(NOE )=32.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=136.825 E(kin)=31.962 temperature=2.258 | | Etotal =111.096 grad(E)=0.354 E(BOND)=23.365 E(ANGL)=25.946 | | E(DIHE)=6.245 E(IMPR)=7.437 E(VDW )=30.872 E(ELEC)=93.935 | | E(HARM)=0.000 E(CDIH)=1.217 E(NCS )=0.000 E(NOE )=1.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642173 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13250.016 E(kin)=2115.735 temperature=149.493 | | Etotal =-15365.752 grad(E)=19.067 E(BOND)=1060.248 E(ANGL)=674.436 | | E(DIHE)=2257.119 E(IMPR)=142.632 E(VDW )=1369.641 E(ELEC)=-20903.456 | | E(HARM)=0.000 E(CDIH)=4.082 E(NCS )=0.000 E(NOE )=29.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13233.784 E(kin)=2126.021 temperature=150.219 | | Etotal =-15359.805 grad(E)=19.069 E(BOND)=1050.861 E(ANGL)=670.530 | | E(DIHE)=2256.295 E(IMPR)=137.128 E(VDW )=1314.940 E(ELEC)=-20826.115 | | E(HARM)=0.000 E(CDIH)=4.058 E(NCS )=0.000 E(NOE )=32.498 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.228 E(kin)=10.460 temperature=0.739 | | Etotal =14.453 grad(E)=0.104 E(BOND)=18.768 E(ANGL)=11.955 | | E(DIHE)=2.760 E(IMPR)=5.165 E(VDW )=45.185 E(ELEC)=58.216 | | E(HARM)=0.000 E(CDIH)=0.774 E(NCS )=0.000 E(NOE )=2.208 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13146.004 E(kin)=2143.513 temperature=151.455 | | Etotal =-15289.516 grad(E)=19.262 E(BOND)=1064.554 E(ANGL)=687.290 | | E(DIHE)=2259.175 E(IMPR)=142.398 E(VDW )=1302.906 E(ELEC)=-20782.756 | | E(HARM)=0.000 E(CDIH)=4.350 E(NCS )=0.000 E(NOE )=32.567 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=127.938 E(kin)=29.504 temperature=2.085 | | Etotal =103.769 grad(E)=0.325 E(BOND)=23.981 E(ANGL)=25.237 | | E(DIHE)=5.717 E(IMPR)=7.723 E(VDW )=37.261 E(ELEC)=89.175 | | E(HARM)=0.000 E(CDIH)=1.109 E(NCS )=0.000 E(NOE )=2.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643480 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13262.308 E(kin)=2124.914 temperature=150.141 | | Etotal =-15387.222 grad(E)=19.031 E(BOND)=1064.814 E(ANGL)=687.144 | | E(DIHE)=2259.398 E(IMPR)=153.379 E(VDW )=1425.056 E(ELEC)=-21008.467 | | E(HARM)=0.000 E(CDIH)=3.337 E(NCS )=0.000 E(NOE )=28.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13251.698 E(kin)=2124.726 temperature=150.128 | | Etotal =-15376.424 grad(E)=19.028 E(BOND)=1054.297 E(ANGL)=682.033 | | E(DIHE)=2256.360 E(IMPR)=139.392 E(VDW )=1379.535 E(ELEC)=-20924.026 | | E(HARM)=0.000 E(CDIH)=3.995 E(NCS )=0.000 E(NOE )=31.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.997 E(kin)=13.210 temperature=0.933 | | Etotal =13.855 grad(E)=0.120 E(BOND)=17.138 E(ANGL)=10.645 | | E(DIHE)=5.444 E(IMPR)=5.716 E(VDW )=27.991 E(ELEC)=43.072 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=2.071 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13172.427 E(kin)=2138.816 temperature=151.123 | | Etotal =-15311.243 grad(E)=19.203 E(BOND)=1061.990 E(ANGL)=685.976 | | E(DIHE)=2258.471 E(IMPR)=141.646 E(VDW )=1322.063 E(ELEC)=-20818.074 | | E(HARM)=0.000 E(CDIH)=4.261 E(NCS )=0.000 E(NOE )=32.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=119.904 E(kin)=27.617 temperature=1.951 | | Etotal =97.674 grad(E)=0.305 E(BOND)=22.902 E(ANGL)=22.609 | | E(DIHE)=5.780 E(IMPR)=7.389 E(VDW )=48.354 E(ELEC)=100.846 | | E(HARM)=0.000 E(CDIH)=1.148 E(NCS )=0.000 E(NOE )=2.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 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 4748 SELRPN: 779 atoms have been selected out of 4748 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 4748 SELRPN: 779 atoms have been selected out of 4748 SELRPN: 779 atoms have been selected out of 4748 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 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 4748 SELRPN: 11 atoms have been selected out of 4748 SELRPN: 11 atoms have been selected out of 4748 SELRPN: 11 atoms have been selected out of 4748 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 4748 SELRPN: 9 atoms have been selected out of 4748 SELRPN: 9 atoms have been selected out of 4748 SELRPN: 9 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 96 atoms have been selected out of 4748 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 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= 14244 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 velocity [A/ps] : 0.03435 -0.00098 -0.00184 ang. mom. [amu A/ps] : 82042.70657 18558.03871 94682.90910 kin. ener. [Kcal/mol] : 0.33603 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 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)=-13553.141 E(kin)=1803.727 temperature=127.447 | | Etotal =-15356.868 grad(E)=19.213 E(BOND)=1064.814 E(ANGL)=711.408 | | E(DIHE)=2259.398 E(IMPR)=159.469 E(VDW )=1425.056 E(ELEC)=-21008.467 | | E(HARM)=0.000 E(CDIH)=3.337 E(NCS )=0.000 E(NOE )=28.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642950 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13945.663 E(kin)=1780.535 temperature=125.808 | | Etotal =-15726.198 grad(E)=17.609 E(BOND)=983.227 E(ANGL)=612.695 | | E(DIHE)=2254.241 E(IMPR)=143.424 E(VDW )=1299.698 E(ELEC)=-21050.860 | | E(HARM)=0.000 E(CDIH)=2.351 E(NCS )=0.000 E(NOE )=29.025 | | 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)=-13803.945 E(kin)=1816.101 temperature=128.321 | | Etotal =-15620.046 grad(E)=18.094 E(BOND)=988.188 E(ANGL)=631.314 | | E(DIHE)=2260.974 E(IMPR)=136.649 E(VDW )=1327.172 E(ELEC)=-20999.636 | | E(HARM)=0.000 E(CDIH)=3.653 E(NCS )=0.000 E(NOE )=31.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.041 E(kin)=27.296 temperature=1.929 | | Etotal =97.168 grad(E)=0.322 E(BOND)=24.225 E(ANGL)=28.677 | | E(DIHE)=5.117 E(IMPR)=6.040 E(VDW )=34.525 E(ELEC)=31.433 | | E(HARM)=0.000 E(CDIH)=0.948 E(NCS )=0.000 E(NOE )=1.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643164 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14023.857 E(kin)=1783.918 temperature=126.047 | | Etotal =-15807.775 grad(E)=17.555 E(BOND)=966.924 E(ANGL)=625.151 | | E(DIHE)=2263.181 E(IMPR)=126.169 E(VDW )=1373.005 E(ELEC)=-21204.686 | | E(HARM)=0.000 E(CDIH)=5.055 E(NCS )=0.000 E(NOE )=37.426 | | 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)=-13995.640 E(kin)=1778.993 temperature=125.699 | | Etotal =-15774.633 grad(E)=17.630 E(BOND)=968.585 E(ANGL)=599.621 | | E(DIHE)=2257.629 E(IMPR)=125.568 E(VDW )=1339.053 E(ELEC)=-21100.487 | | E(HARM)=0.000 E(CDIH)=3.373 E(NCS )=0.000 E(NOE )=32.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.518 E(kin)=12.381 temperature=0.875 | | Etotal =22.363 grad(E)=0.195 E(BOND)=18.532 E(ANGL)=11.236 | | E(DIHE)=4.347 E(IMPR)=5.649 E(VDW )=19.657 E(ELEC)=48.144 | | E(HARM)=0.000 E(CDIH)=0.951 E(NCS )=0.000 E(NOE )=2.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13899.792 E(kin)=1797.547 temperature=127.010 | | Etotal =-15697.340 grad(E)=17.862 E(BOND)=978.386 E(ANGL)=615.467 | | E(DIHE)=2259.301 E(IMPR)=131.108 E(VDW )=1333.112 E(ELEC)=-21050.061 | | E(HARM)=0.000 E(CDIH)=3.513 E(NCS )=0.000 E(NOE )=31.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=128.642 E(kin)=28.168 temperature=1.990 | | Etotal =104.619 grad(E)=0.353 E(BOND)=23.690 E(ANGL)=26.934 | | E(DIHE)=5.033 E(IMPR)=8.056 E(VDW )=28.714 E(ELEC)=64.774 | | E(HARM)=0.000 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=2.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643404 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14043.043 E(kin)=1780.966 temperature=125.839 | | Etotal =-15824.009 grad(E)=17.480 E(BOND)=964.576 E(ANGL)=591.534 | | E(DIHE)=2264.904 E(IMPR)=124.463 E(VDW )=1410.450 E(ELEC)=-21216.605 | | E(HARM)=0.000 E(CDIH)=3.504 E(NCS )=0.000 E(NOE )=33.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14026.915 E(kin)=1771.255 temperature=125.152 | | Etotal =-15798.170 grad(E)=17.545 E(BOND)=967.395 E(ANGL)=594.627 | | E(DIHE)=2262.525 E(IMPR)=127.735 E(VDW )=1406.192 E(ELEC)=-21194.770 | | E(HARM)=0.000 E(CDIH)=4.080 E(NCS )=0.000 E(NOE )=34.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.245 E(kin)=11.214 temperature=0.792 | | Etotal =12.981 grad(E)=0.142 E(BOND)=16.990 E(ANGL)=12.421 | | E(DIHE)=1.884 E(IMPR)=5.146 E(VDW )=18.147 E(ELEC)=21.467 | | E(HARM)=0.000 E(CDIH)=1.064 E(NCS )=0.000 E(NOE )=2.521 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13942.167 E(kin)=1788.783 temperature=126.391 | | Etotal =-15730.950 grad(E)=17.757 E(BOND)=974.723 E(ANGL)=608.521 | | E(DIHE)=2260.376 E(IMPR)=129.984 E(VDW )=1357.472 E(ELEC)=-21098.297 | | E(HARM)=0.000 E(CDIH)=3.702 E(NCS )=0.000 E(NOE )=32.571 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=120.953 E(kin)=26.917 temperature=1.902 | | Etotal =98.042 grad(E)=0.335 E(BOND)=22.298 E(ANGL)=25.131 | | E(DIHE)=4.515 E(IMPR)=7.390 E(VDW )=42.968 E(ELEC)=87.202 | | E(HARM)=0.000 E(CDIH)=1.031 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 644029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644344 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14064.187 E(kin)=1760.993 temperature=124.427 | | Etotal =-15825.180 grad(E)=17.624 E(BOND)=960.921 E(ANGL)=613.087 | | E(DIHE)=2248.171 E(IMPR)=128.199 E(VDW )=1401.512 E(ELEC)=-21206.271 | | E(HARM)=0.000 E(CDIH)=4.066 E(NCS )=0.000 E(NOE )=25.134 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14053.715 E(kin)=1771.414 temperature=125.164 | | Etotal =-15825.129 grad(E)=17.490 E(BOND)=964.692 E(ANGL)=605.749 | | E(DIHE)=2254.919 E(IMPR)=130.080 E(VDW )=1392.652 E(ELEC)=-21208.587 | | E(HARM)=0.000 E(CDIH)=4.252 E(NCS )=0.000 E(NOE )=31.114 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.889 E(kin)=8.993 temperature=0.635 | | Etotal =10.271 grad(E)=0.111 E(BOND)=17.907 E(ANGL)=12.018 | | E(DIHE)=4.771 E(IMPR)=4.403 E(VDW )=10.922 E(ELEC)=23.236 | | E(HARM)=0.000 E(CDIH)=1.124 E(NCS )=0.000 E(NOE )=2.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13970.054 E(kin)=1784.441 temperature=126.084 | | Etotal =-15754.495 grad(E)=17.690 E(BOND)=972.215 E(ANGL)=607.828 | | E(DIHE)=2259.012 E(IMPR)=130.008 E(VDW )=1366.267 E(ELEC)=-21125.870 | | E(HARM)=0.000 E(CDIH)=3.839 E(NCS )=0.000 E(NOE )=32.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=115.386 E(kin)=24.903 temperature=1.760 | | Etotal =94.332 grad(E)=0.317 E(BOND)=21.724 E(ANGL)=22.610 | | E(DIHE)=5.154 E(IMPR)=6.768 E(VDW )=40.578 E(ELEC)=90.105 | | E(HARM)=0.000 E(CDIH)=1.081 E(NCS )=0.000 E(NOE )=2.800 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 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 4748 SELRPN: 779 atoms have been selected out of 4748 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 4748 SELRPN: 779 atoms have been selected out of 4748 SELRPN: 779 atoms have been selected out of 4748 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 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 4748 SELRPN: 11 atoms have been selected out of 4748 SELRPN: 11 atoms have been selected out of 4748 SELRPN: 11 atoms have been selected out of 4748 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 4748 SELRPN: 9 atoms have been selected out of 4748 SELRPN: 9 atoms have been selected out of 4748 SELRPN: 9 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 96 atoms have been selected out of 4748 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 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= 14244 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 velocity [A/ps] : -0.00211 0.00183 0.00441 ang. mom. [amu A/ps] : 22308.25716 65.38393 -95155.71085 kin. ener. [Kcal/mol] : 0.00772 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 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)=-14400.147 E(kin)=1404.050 temperature=99.207 | | Etotal =-15804.197 grad(E)=17.743 E(BOND)=960.921 E(ANGL)=634.070 | | E(DIHE)=2248.171 E(IMPR)=128.199 E(VDW )=1401.512 E(ELEC)=-21206.271 | | E(HARM)=0.000 E(CDIH)=4.066 E(NCS )=0.000 E(NOE )=25.134 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 644866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644834 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14761.756 E(kin)=1442.702 temperature=101.938 | | Etotal =-16204.457 grad(E)=15.915 E(BOND)=903.303 E(ANGL)=524.321 | | E(DIHE)=2252.673 E(IMPR)=115.770 E(VDW )=1417.800 E(ELEC)=-21458.237 | | E(HARM)=0.000 E(CDIH)=3.486 E(NCS )=0.000 E(NOE )=36.426 | | 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)=-14619.580 E(kin)=1459.888 temperature=103.152 | | Etotal =-16079.468 grad(E)=16.236 E(BOND)=907.012 E(ANGL)=546.283 | | E(DIHE)=2253.134 E(IMPR)=122.087 E(VDW )=1390.411 E(ELEC)=-21335.130 | | E(HARM)=0.000 E(CDIH)=3.879 E(NCS )=0.000 E(NOE )=32.856 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.549 E(kin)=23.043 temperature=1.628 | | Etotal =99.160 grad(E)=0.411 E(BOND)=17.575 E(ANGL)=24.410 | | E(DIHE)=3.036 E(IMPR)=4.037 E(VDW )=13.276 E(ELEC)=81.910 | | E(HARM)=0.000 E(CDIH)=0.674 E(NCS )=0.000 E(NOE )=4.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645267 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14833.536 E(kin)=1414.185 temperature=99.923 | | Etotal =-16247.721 grad(E)=15.513 E(BOND)=905.642 E(ANGL)=526.112 | | E(DIHE)=2252.258 E(IMPR)=116.103 E(VDW )=1517.169 E(ELEC)=-21603.204 | | E(HARM)=0.000 E(CDIH)=2.506 E(NCS )=0.000 E(NOE )=35.691 | | 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)=-14804.321 E(kin)=1423.035 temperature=100.548 | | Etotal =-16227.356 grad(E)=15.742 E(BOND)=896.354 E(ANGL)=521.191 | | E(DIHE)=2252.768 E(IMPR)=114.221 E(VDW )=1501.117 E(ELEC)=-21549.648 | | E(HARM)=0.000 E(CDIH)=3.741 E(NCS )=0.000 E(NOE )=32.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.801 E(kin)=13.041 temperature=0.921 | | Etotal =18.965 grad(E)=0.209 E(BOND)=13.817 E(ANGL)=12.438 | | E(DIHE)=2.606 E(IMPR)=4.525 E(VDW )=28.927 E(ELEC)=44.824 | | E(HARM)=0.000 E(CDIH)=0.759 E(NCS )=0.000 E(NOE )=2.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14711.951 E(kin)=1441.462 temperature=101.850 | | Etotal =-16153.412 grad(E)=15.989 E(BOND)=901.683 E(ANGL)=533.737 | | E(DIHE)=2252.951 E(IMPR)=118.154 E(VDW )=1445.764 E(ELEC)=-21442.389 | | E(HARM)=0.000 E(CDIH)=3.810 E(NCS )=0.000 E(NOE )=32.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.964 E(kin)=26.269 temperature=1.856 | | Etotal =102.781 grad(E)=0.409 E(BOND)=16.682 E(ANGL)=23.080 | | E(DIHE)=2.835 E(IMPR)=5.818 E(VDW )=59.753 E(ELEC)=125.951 | | E(HARM)=0.000 E(CDIH)=0.721 E(NCS )=0.000 E(NOE )=3.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645905 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14837.183 E(kin)=1420.480 temperature=100.368 | | Etotal =-16257.663 grad(E)=15.324 E(BOND)=906.639 E(ANGL)=505.578 | | E(DIHE)=2258.849 E(IMPR)=123.478 E(VDW )=1481.217 E(ELEC)=-21564.922 | | E(HARM)=0.000 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=28.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14839.640 E(kin)=1415.702 temperature=100.030 | | Etotal =-16255.342 grad(E)=15.656 E(BOND)=891.314 E(ANGL)=518.615 | | E(DIHE)=2255.860 E(IMPR)=109.511 E(VDW )=1494.191 E(ELEC)=-21561.364 | | E(HARM)=0.000 E(CDIH)=3.813 E(NCS )=0.000 E(NOE )=32.716 | | 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)=5.192 E(kin)=14.645 temperature=1.035 | | Etotal =15.231 grad(E)=0.255 E(BOND)=16.851 E(ANGL)=13.012 | | E(DIHE)=4.912 E(IMPR)=4.919 E(VDW )=10.618 E(ELEC)=15.717 | | E(HARM)=0.000 E(CDIH)=1.140 E(NCS )=0.000 E(NOE )=2.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14754.514 E(kin)=1432.875 temperature=101.243 | | Etotal =-16187.389 grad(E)=15.878 E(BOND)=898.227 E(ANGL)=528.696 | | E(DIHE)=2253.921 E(IMPR)=115.273 E(VDW )=1461.906 E(ELEC)=-21482.047 | | E(HARM)=0.000 E(CDIH)=3.811 E(NCS )=0.000 E(NOE )=32.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=117.100 E(kin)=26.058 temperature=1.841 | | Etotal =97.102 grad(E)=0.397 E(BOND)=17.438 E(ANGL)=21.503 | | E(DIHE)=3.909 E(IMPR)=6.873 E(VDW )=54.213 E(ELEC)=117.489 | | E(HARM)=0.000 E(CDIH)=0.883 E(NCS )=0.000 E(NOE )=3.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646269 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14828.501 E(kin)=1429.953 temperature=101.037 | | Etotal =-16258.453 grad(E)=15.705 E(BOND)=896.829 E(ANGL)=544.078 | | E(DIHE)=2246.171 E(IMPR)=109.736 E(VDW )=1515.286 E(ELEC)=-21602.616 | | E(HARM)=0.000 E(CDIH)=3.043 E(NCS )=0.000 E(NOE )=29.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14826.284 E(kin)=1414.975 temperature=99.979 | | Etotal =-16241.260 grad(E)=15.699 E(BOND)=895.031 E(ANGL)=523.547 | | E(DIHE)=2255.675 E(IMPR)=110.741 E(VDW )=1501.003 E(ELEC)=-21561.878 | | E(HARM)=0.000 E(CDIH)=3.015 E(NCS )=0.000 E(NOE )=31.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.094 E(kin)=10.113 temperature=0.715 | | Etotal =10.230 grad(E)=0.138 E(BOND)=21.306 E(ANGL)=12.845 | | E(DIHE)=4.068 E(IMPR)=3.642 E(VDW )=19.871 E(ELEC)=31.990 | | E(HARM)=0.000 E(CDIH)=0.869 E(NCS )=0.000 E(NOE )=1.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14772.456 E(kin)=1428.400 temperature=100.927 | | Etotal =-16200.857 grad(E)=15.833 E(BOND)=897.428 E(ANGL)=527.409 | | E(DIHE)=2254.360 E(IMPR)=114.140 E(VDW )=1471.680 E(ELEC)=-21502.005 | | E(HARM)=0.000 E(CDIH)=3.612 E(NCS )=0.000 E(NOE )=32.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=106.086 E(kin)=24.390 temperature=1.723 | | Etotal =87.418 grad(E)=0.359 E(BOND)=18.532 E(ANGL)=19.824 | | E(DIHE)=4.022 E(IMPR)=6.527 E(VDW )=50.888 E(ELEC)=108.644 | | E(HARM)=0.000 E(CDIH)=0.945 E(NCS )=0.000 E(NOE )=3.099 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 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 4748 SELRPN: 779 atoms have been selected out of 4748 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 4748 SELRPN: 779 atoms have been selected out of 4748 SELRPN: 779 atoms have been selected out of 4748 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 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 4748 SELRPN: 11 atoms have been selected out of 4748 SELRPN: 11 atoms have been selected out of 4748 SELRPN: 11 atoms have been selected out of 4748 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 4748 SELRPN: 9 atoms have been selected out of 4748 SELRPN: 9 atoms have been selected out of 4748 SELRPN: 9 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 96 atoms have been selected out of 4748 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 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= 14244 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 velocity [A/ps] : -0.00918 -0.00861 -0.01230 ang. mom. [amu A/ps] : 34039.95065 81451.00091 -39825.19533 kin. ener. [Kcal/mol] : 0.08780 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 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)=-15193.432 E(kin)=1065.021 temperature=75.252 | | Etotal =-16258.453 grad(E)=15.705 E(BOND)=896.829 E(ANGL)=544.078 | | E(DIHE)=2246.171 E(IMPR)=109.736 E(VDW )=1515.286 E(ELEC)=-21602.616 | | E(HARM)=0.000 E(CDIH)=3.043 E(NCS )=0.000 E(NOE )=29.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646832 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15572.317 E(kin)=1067.947 temperature=75.458 | | Etotal =-16640.263 grad(E)=13.734 E(BOND)=826.193 E(ANGL)=435.239 | | E(DIHE)=2249.109 E(IMPR)=98.377 E(VDW )=1500.004 E(ELEC)=-21778.934 | | E(HARM)=0.000 E(CDIH)=2.312 E(NCS )=0.000 E(NOE )=27.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15424.654 E(kin)=1107.465 temperature=78.251 | | Etotal =-16532.119 grad(E)=14.154 E(BOND)=829.901 E(ANGL)=461.163 | | E(DIHE)=2249.704 E(IMPR)=101.964 E(VDW )=1485.267 E(ELEC)=-21692.830 | | E(HARM)=0.000 E(CDIH)=2.672 E(NCS )=0.000 E(NOE )=30.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.821 E(kin)=23.624 temperature=1.669 | | Etotal =102.441 grad(E)=0.469 E(BOND)=18.110 E(ANGL)=23.549 | | E(DIHE)=3.591 E(IMPR)=3.494 E(VDW )=15.290 E(ELEC)=65.283 | | E(HARM)=0.000 E(CDIH)=0.702 E(NCS )=0.000 E(NOE )=1.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647347 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15620.250 E(kin)=1071.129 temperature=75.683 | | Etotal =-16691.379 grad(E)=13.334 E(BOND)=817.559 E(ANGL)=426.017 | | E(DIHE)=2246.215 E(IMPR)=95.606 E(VDW )=1557.626 E(ELEC)=-21868.406 | | E(HARM)=0.000 E(CDIH)=2.367 E(NCS )=0.000 E(NOE )=31.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15602.294 E(kin)=1067.070 temperature=75.397 | | Etotal =-16669.364 grad(E)=13.619 E(BOND)=811.390 E(ANGL)=436.302 | | E(DIHE)=2249.342 E(IMPR)=93.396 E(VDW )=1562.231 E(ELEC)=-21856.816 | | E(HARM)=0.000 E(CDIH)=3.246 E(NCS )=0.000 E(NOE )=31.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.663 E(kin)=8.598 temperature=0.608 | | Etotal =14.164 grad(E)=0.203 E(BOND)=13.451 E(ANGL)=8.433 | | E(DIHE)=2.492 E(IMPR)=2.299 E(VDW )=25.544 E(ELEC)=34.654 | | E(HARM)=0.000 E(CDIH)=0.799 E(NCS )=0.000 E(NOE )=2.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15513.474 E(kin)=1087.268 temperature=76.824 | | Etotal =-16600.742 grad(E)=13.887 E(BOND)=820.645 E(ANGL)=448.732 | | E(DIHE)=2249.523 E(IMPR)=97.680 E(VDW )=1523.749 E(ELEC)=-21774.823 | | E(HARM)=0.000 E(CDIH)=2.959 E(NCS )=0.000 E(NOE )=30.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.644 E(kin)=26.906 temperature=1.901 | | Etotal =100.282 grad(E)=0.449 E(BOND)=18.442 E(ANGL)=21.618 | | E(DIHE)=3.096 E(IMPR)=5.205 E(VDW )=43.863 E(ELEC)=97.233 | | E(HARM)=0.000 E(CDIH)=0.805 E(NCS )=0.000 E(NOE )=2.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15608.319 E(kin)=1061.800 temperature=75.024 | | Etotal =-16670.119 grad(E)=13.683 E(BOND)=818.911 E(ANGL)=434.576 | | E(DIHE)=2251.469 E(IMPR)=94.112 E(VDW )=1508.268 E(ELEC)=-21812.930 | | E(HARM)=0.000 E(CDIH)=2.434 E(NCS )=0.000 E(NOE )=33.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15619.911 E(kin)=1060.002 temperature=74.897 | | Etotal =-16679.914 grad(E)=13.566 E(BOND)=815.405 E(ANGL)=437.632 | | E(DIHE)=2247.283 E(IMPR)=94.146 E(VDW )=1545.944 E(ELEC)=-21853.827 | | E(HARM)=0.000 E(CDIH)=3.099 E(NCS )=0.000 E(NOE )=30.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.316 E(kin)=7.749 temperature=0.548 | | Etotal =10.168 grad(E)=0.169 E(BOND)=13.697 E(ANGL)=9.871 | | E(DIHE)=4.423 E(IMPR)=3.106 E(VDW )=18.686 E(ELEC)=25.635 | | E(HARM)=0.000 E(CDIH)=1.058 E(NCS )=0.000 E(NOE )=2.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15548.953 E(kin)=1078.179 temperature=76.181 | | Etotal =-16627.132 grad(E)=13.780 E(BOND)=818.898 E(ANGL)=445.032 | | E(DIHE)=2248.776 E(IMPR)=96.502 E(VDW )=1531.147 E(ELEC)=-21801.158 | | E(HARM)=0.000 E(CDIH)=3.005 E(NCS )=0.000 E(NOE )=30.664 | | 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 150 steps ----------------------- | E(kin)+E(total)=112.048 E(kin)=25.843 temperature=1.826 | | Etotal =90.176 grad(E)=0.409 E(BOND)=17.186 E(ANGL)=19.272 | | E(DIHE)=3.745 E(IMPR)=4.904 E(VDW )=38.840 E(ELEC)=88.932 | | E(HARM)=0.000 E(CDIH)=0.900 E(NCS )=0.000 E(NOE )=2.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648283 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15592.479 E(kin)=1046.892 temperature=73.971 | | Etotal =-16639.371 grad(E)=13.877 E(BOND)=822.240 E(ANGL)=473.045 | | E(DIHE)=2240.494 E(IMPR)=95.834 E(VDW )=1538.416 E(ELEC)=-21837.488 | | E(HARM)=0.000 E(CDIH)=2.125 E(NCS )=0.000 E(NOE )=25.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15602.788 E(kin)=1059.463 temperature=74.859 | | Etotal =-16662.252 grad(E)=13.630 E(BOND)=812.555 E(ANGL)=442.406 | | E(DIHE)=2244.444 E(IMPR)=96.186 E(VDW )=1511.013 E(ELEC)=-21801.584 | | E(HARM)=0.000 E(CDIH)=2.870 E(NCS )=0.000 E(NOE )=29.858 | | 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)=3.166 E(kin)=6.431 temperature=0.454 | | Etotal =8.034 grad(E)=0.162 E(BOND)=12.710 E(ANGL)=8.173 | | E(DIHE)=3.999 E(IMPR)=3.119 E(VDW )=11.276 E(ELEC)=17.344 | | E(HARM)=0.000 E(CDIH)=0.906 E(NCS )=0.000 E(NOE )=3.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15562.412 E(kin)=1073.500 temperature=75.851 | | Etotal =-16635.912 grad(E)=13.742 E(BOND)=817.313 E(ANGL)=444.376 | | E(DIHE)=2247.693 E(IMPR)=96.423 E(VDW )=1526.114 E(ELEC)=-21801.264 | | E(HARM)=0.000 E(CDIH)=2.972 E(NCS )=0.000 E(NOE )=30.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=99.809 E(kin)=24.019 temperature=1.697 | | Etotal =79.663 grad(E)=0.369 E(BOND)=16.415 E(ANGL)=17.221 | | E(DIHE)=4.247 E(IMPR)=4.527 E(VDW )=35.202 E(ELEC)=77.504 | | E(HARM)=0.000 E(CDIH)=0.903 E(NCS )=0.000 E(NOE )=2.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 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 4748 SELRPN: 779 atoms have been selected out of 4748 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 4748 SELRPN: 779 atoms have been selected out of 4748 SELRPN: 779 atoms have been selected out of 4748 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 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 4748 SELRPN: 11 atoms have been selected out of 4748 SELRPN: 11 atoms have been selected out of 4748 SELRPN: 11 atoms have been selected out of 4748 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 4748 SELRPN: 9 atoms have been selected out of 4748 SELRPN: 9 atoms have been selected out of 4748 SELRPN: 9 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 96 atoms have been selected out of 4748 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 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= 14244 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 velocity [A/ps] : 0.00335 -0.00472 0.00541 ang. mom. [amu A/ps] : -76781.42235 -72066.99566 -27728.77674 kin. ener. [Kcal/mol] : 0.01779 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 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)=-15936.779 E(kin)=702.592 temperature=49.643 | | Etotal =-16639.371 grad(E)=13.877 E(BOND)=822.240 E(ANGL)=473.045 | | E(DIHE)=2240.494 E(IMPR)=95.834 E(VDW )=1538.416 E(ELEC)=-21837.488 | | E(HARM)=0.000 E(CDIH)=2.125 E(NCS )=0.000 E(NOE )=25.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648646 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16330.420 E(kin)=723.815 temperature=51.143 | | Etotal =-17054.235 grad(E)=11.199 E(BOND)=732.569 E(ANGL)=362.093 | | E(DIHE)=2238.641 E(IMPR)=77.260 E(VDW )=1515.643 E(ELEC)=-22015.505 | | E(HARM)=0.000 E(CDIH)=2.302 E(NCS )=0.000 E(NOE )=32.761 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16185.163 E(kin)=755.665 temperature=53.393 | | Etotal =-16940.828 grad(E)=11.771 E(BOND)=741.049 E(ANGL)=384.951 | | E(DIHE)=2241.267 E(IMPR)=81.831 E(VDW )=1485.984 E(ELEC)=-21907.708 | | E(HARM)=0.000 E(CDIH)=3.170 E(NCS )=0.000 E(NOE )=28.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.535 E(kin)=26.830 temperature=1.896 | | Etotal =99.677 grad(E)=0.547 E(BOND)=15.560 E(ANGL)=21.261 | | E(DIHE)=2.235 E(IMPR)=3.667 E(VDW )=20.214 E(ELEC)=62.628 | | E(HARM)=0.000 E(CDIH)=0.952 E(NCS )=0.000 E(NOE )=2.598 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 649004 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16376.081 E(kin)=719.531 temperature=50.840 | | Etotal =-17095.612 grad(E)=10.754 E(BOND)=722.978 E(ANGL)=354.680 | | E(DIHE)=2239.117 E(IMPR)=73.477 E(VDW )=1628.489 E(ELEC)=-22145.520 | | E(HARM)=0.000 E(CDIH)=1.565 E(NCS )=0.000 E(NOE )=29.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16353.782 E(kin)=712.859 temperature=50.369 | | Etotal =-17066.641 grad(E)=11.144 E(BOND)=731.887 E(ANGL)=363.679 | | E(DIHE)=2238.909 E(IMPR)=77.502 E(VDW )=1597.361 E(ELEC)=-22108.260 | | E(HARM)=0.000 E(CDIH)=2.440 E(NCS )=0.000 E(NOE )=29.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.456 E(kin)=8.600 temperature=0.608 | | Etotal =14.556 grad(E)=0.217 E(BOND)=11.154 E(ANGL)=7.164 | | E(DIHE)=1.477 E(IMPR)=2.140 E(VDW )=34.200 E(ELEC)=46.638 | | E(HARM)=0.000 E(CDIH)=0.818 E(NCS )=0.000 E(NOE )=1.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16269.472 E(kin)=734.262 temperature=51.881 | | Etotal =-17003.734 grad(E)=11.458 E(BOND)=736.468 E(ANGL)=374.315 | | E(DIHE)=2240.088 E(IMPR)=79.667 E(VDW )=1541.673 E(ELEC)=-22007.984 | | E(HARM)=0.000 E(CDIH)=2.805 E(NCS )=0.000 E(NOE )=29.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.158 E(kin)=29.240 temperature=2.066 | | Etotal =95.031 grad(E)=0.521 E(BOND)=14.291 E(ANGL)=19.100 | | E(DIHE)=2.231 E(IMPR)=3.701 E(VDW )=62.372 E(ELEC)=114.472 | | E(HARM)=0.000 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=2.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650216 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16359.678 E(kin)=708.247 temperature=50.043 | | Etotal =-17067.925 grad(E)=11.179 E(BOND)=719.943 E(ANGL)=358.277 | | E(DIHE)=2243.533 E(IMPR)=84.602 E(VDW )=1608.679 E(ELEC)=-22113.960 | | E(HARM)=0.000 E(CDIH)=1.769 E(NCS )=0.000 E(NOE )=29.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16373.312 E(kin)=705.669 temperature=49.861 | | Etotal =-17078.981 grad(E)=11.077 E(BOND)=728.949 E(ANGL)=364.344 | | E(DIHE)=2239.329 E(IMPR)=75.902 E(VDW )=1621.197 E(ELEC)=-22141.816 | | E(HARM)=0.000 E(CDIH)=2.494 E(NCS )=0.000 E(NOE )=30.621 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.387 E(kin)=7.181 temperature=0.507 | | Etotal =9.748 grad(E)=0.147 E(BOND)=10.182 E(ANGL)=5.739 | | E(DIHE)=2.637 E(IMPR)=3.504 E(VDW )=8.189 E(ELEC)=10.660 | | E(HARM)=0.000 E(CDIH)=0.434 E(NCS )=0.000 E(NOE )=2.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16304.085 E(kin)=724.731 temperature=51.208 | | Etotal =-17028.816 grad(E)=11.331 E(BOND)=733.962 E(ANGL)=370.992 | | E(DIHE)=2239.835 E(IMPR)=78.412 E(VDW )=1568.181 E(ELEC)=-22052.595 | | E(HARM)=0.000 E(CDIH)=2.701 E(NCS )=0.000 E(NOE )=29.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=109.687 E(kin)=27.729 temperature=1.959 | | Etotal =85.501 grad(E)=0.469 E(BOND)=13.538 E(ANGL)=16.621 | | E(DIHE)=2.401 E(IMPR)=4.047 E(VDW )=63.413 E(ELEC)=112.934 | | E(HARM)=0.000 E(CDIH)=0.836 E(NCS )=0.000 E(NOE )=2.182 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 650799 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16339.409 E(kin)=694.182 temperature=49.049 | | Etotal =-17033.591 grad(E)=11.457 E(BOND)=734.397 E(ANGL)=377.089 | | E(DIHE)=2240.826 E(IMPR)=81.618 E(VDW )=1602.491 E(ELEC)=-22102.098 | | E(HARM)=0.000 E(CDIH)=3.473 E(NCS )=0.000 E(NOE )=28.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16351.782 E(kin)=705.034 temperature=49.816 | | Etotal =-17056.816 grad(E)=11.159 E(BOND)=731.129 E(ANGL)=362.904 | | E(DIHE)=2242.764 E(IMPR)=80.956 E(VDW )=1607.948 E(ELEC)=-22116.075 | | E(HARM)=0.000 E(CDIH)=2.764 E(NCS )=0.000 E(NOE )=30.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.502 E(kin)=6.027 temperature=0.426 | | Etotal =8.177 grad(E)=0.149 E(BOND)=10.659 E(ANGL)=6.397 | | E(DIHE)=1.605 E(IMPR)=2.992 E(VDW )=8.037 E(ELEC)=16.164 | | E(HARM)=0.000 E(CDIH)=0.502 E(NCS )=0.000 E(NOE )=2.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16316.010 E(kin)=719.807 temperature=50.860 | | Etotal =-17035.816 grad(E)=11.288 E(BOND)=733.253 E(ANGL)=368.970 | | E(DIHE)=2240.567 E(IMPR)=79.048 E(VDW )=1578.123 E(ELEC)=-22068.465 | | E(HARM)=0.000 E(CDIH)=2.717 E(NCS )=0.000 E(NOE )=29.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=97.237 E(kin)=25.661 temperature=1.813 | | Etotal =75.144 grad(E)=0.420 E(BOND)=12.937 E(ANGL)=15.156 | | E(DIHE)=2.564 E(IMPR)=3.967 E(VDW )=57.694 E(ELEC)=101.914 | | E(HARM)=0.000 E(CDIH)=0.767 E(NCS )=0.000 E(NOE )=2.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 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 4748 SELRPN: 779 atoms have been selected out of 4748 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 4748 SELRPN: 779 atoms have been selected out of 4748 SELRPN: 779 atoms have been selected out of 4748 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 SELRPN: 4748 atoms have been selected out of 4748 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 4748 SELRPN: 11 atoms have been selected out of 4748 SELRPN: 11 atoms have been selected out of 4748 SELRPN: 11 atoms have been selected out of 4748 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 4748 SELRPN: 9 atoms have been selected out of 4748 SELRPN: 9 atoms have been selected out of 4748 SELRPN: 9 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 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 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 SELRPN: 6 atoms have been selected out of 4748 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 96 atoms have been selected out of 4748 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 SELRPN: 101 atoms have been selected out of 4748 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4748 atoms have been selected out of 4748 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= 14244 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 velocity [A/ps] : 0.00280 -0.00519 -0.00090 ang. mom. [amu A/ps] : -38896.24016 34162.33002 -13158.76560 kin. ener. [Kcal/mol] : 0.01008 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 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)=-16678.705 E(kin)=354.886 temperature=25.075 | | Etotal =-17033.591 grad(E)=11.457 E(BOND)=734.397 E(ANGL)=377.089 | | E(DIHE)=2240.826 E(IMPR)=81.618 E(VDW )=1602.491 E(ELEC)=-22102.098 | | E(HARM)=0.000 E(CDIH)=3.473 E(NCS )=0.000 E(NOE )=28.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17066.537 E(kin)=364.088 temperature=25.726 | | Etotal =-17430.625 grad(E)=7.975 E(BOND)=650.371 E(ANGL)=290.166 | | E(DIHE)=2241.242 E(IMPR)=65.058 E(VDW )=1615.968 E(ELEC)=-22323.793 | | E(HARM)=0.000 E(CDIH)=2.651 E(NCS )=0.000 E(NOE )=27.712 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16928.605 E(kin)=401.043 temperature=28.337 | | Etotal =-17329.648 grad(E)=8.614 E(BOND)=661.420 E(ANGL)=302.692 | | E(DIHE)=2241.992 E(IMPR)=67.152 E(VDW )=1580.292 E(ELEC)=-22214.484 | | E(HARM)=0.000 E(CDIH)=2.417 E(NCS )=0.000 E(NOE )=28.872 | | 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)=117.622 E(kin)=28.019 temperature=1.980 | | Etotal =95.186 grad(E)=0.764 E(BOND)=13.085 E(ANGL)=17.022 | | E(DIHE)=1.655 E(IMPR)=3.316 E(VDW )=19.534 E(ELEC)=71.090 | | E(HARM)=0.000 E(CDIH)=0.381 E(NCS )=0.000 E(NOE )=1.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651438 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17115.623 E(kin)=358.592 temperature=25.337 | | Etotal =-17474.216 grad(E)=7.394 E(BOND)=643.919 E(ANGL)=273.798 | | E(DIHE)=2240.653 E(IMPR)=57.243 E(VDW )=1663.742 E(ELEC)=-22385.722 | | E(HARM)=0.000 E(CDIH)=1.726 E(NCS )=0.000 E(NOE )=30.426 | | 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)=-17094.406 E(kin)=359.482 temperature=25.400 | | Etotal =-17453.888 grad(E)=7.777 E(BOND)=647.303 E(ANGL)=282.392 | | E(DIHE)=2238.118 E(IMPR)=59.647 E(VDW )=1652.408 E(ELEC)=-22365.212 | | E(HARM)=0.000 E(CDIH)=2.042 E(NCS )=0.000 E(NOE )=29.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.262 E(kin)=7.177 temperature=0.507 | | Etotal =15.024 grad(E)=0.290 E(BOND)=6.367 E(ANGL)=6.696 | | E(DIHE)=1.946 E(IMPR)=3.300 E(VDW )=13.506 E(ELEC)=19.890 | | E(HARM)=0.000 E(CDIH)=0.330 E(NCS )=0.000 E(NOE )=1.151 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17011.505 E(kin)=380.263 temperature=26.868 | | Etotal =-17391.768 grad(E)=8.196 E(BOND)=654.361 E(ANGL)=292.542 | | E(DIHE)=2240.055 E(IMPR)=63.399 E(VDW )=1616.350 E(ELEC)=-22289.848 | | E(HARM)=0.000 E(CDIH)=2.230 E(NCS )=0.000 E(NOE )=29.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=117.863 E(kin)=29.157 temperature=2.060 | | Etotal =92.206 grad(E)=0.713 E(BOND)=12.478 E(ANGL)=16.441 | | E(DIHE)=2.649 E(IMPR)=5.002 E(VDW )=39.777 E(ELEC)=91.676 | | E(HARM)=0.000 E(CDIH)=0.403 E(NCS )=0.000 E(NOE )=1.155 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 652030 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17107.857 E(kin)=360.746 temperature=25.489 | | Etotal =-17468.602 grad(E)=7.633 E(BOND)=641.961 E(ANGL)=282.495 | | E(DIHE)=2236.426 E(IMPR)=57.735 E(VDW )=1633.649 E(ELEC)=-22351.633 | | E(HARM)=0.000 E(CDIH)=2.067 E(NCS )=0.000 E(NOE )=28.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17111.802 E(kin)=353.071 temperature=24.947 | | Etotal =-17464.873 grad(E)=7.692 E(BOND)=645.703 E(ANGL)=281.649 | | E(DIHE)=2237.402 E(IMPR)=60.563 E(VDW )=1654.703 E(ELEC)=-22375.510 | | E(HARM)=0.000 E(CDIH)=2.221 E(NCS )=0.000 E(NOE )=28.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.891 E(kin)=5.059 temperature=0.357 | | Etotal =5.851 grad(E)=0.197 E(BOND)=3.955 E(ANGL)=3.867 | | E(DIHE)=1.872 E(IMPR)=1.943 E(VDW )=11.238 E(ELEC)=13.645 | | E(HARM)=0.000 E(CDIH)=0.395 E(NCS )=0.000 E(NOE )=0.894 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17044.937 E(kin)=371.199 temperature=26.228 | | Etotal =-17416.136 grad(E)=8.028 E(BOND)=651.475 E(ANGL)=288.911 | | E(DIHE)=2239.171 E(IMPR)=62.454 E(VDW )=1629.134 E(ELEC)=-22318.402 | | E(HARM)=0.000 E(CDIH)=2.227 E(NCS )=0.000 E(NOE )=28.894 | | 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 150 steps ----------------------- | E(kin)+E(total)=107.235 E(kin)=27.195 temperature=1.922 | | Etotal =82.867 grad(E)=0.639 E(BOND)=11.210 E(ANGL)=14.545 | | E(DIHE)=2.722 E(IMPR)=4.442 E(VDW )=37.733 E(ELEC)=85.415 | | E(HARM)=0.000 E(CDIH)=0.400 E(NCS )=0.000 E(NOE )=1.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652557 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17079.184 E(kin)=347.011 temperature=24.519 | | Etotal =-17426.195 grad(E)=8.051 E(BOND)=649.107 E(ANGL)=297.449 | | E(DIHE)=2234.046 E(IMPR)=61.807 E(VDW )=1619.531 E(ELEC)=-22317.022 | | E(HARM)=0.000 E(CDIH)=1.326 E(NCS )=0.000 E(NOE )=27.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17099.972 E(kin)=350.138 temperature=24.740 | | Etotal =-17450.110 grad(E)=7.761 E(BOND)=644.462 E(ANGL)=286.134 | | E(DIHE)=2236.347 E(IMPR)=60.137 E(VDW )=1619.772 E(ELEC)=-22327.770 | | E(HARM)=0.000 E(CDIH)=2.355 E(NCS )=0.000 E(NOE )=28.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.822 E(kin)=4.558 temperature=0.322 | | Etotal =12.534 grad(E)=0.133 E(BOND)=3.683 E(ANGL)=4.109 | | E(DIHE)=1.222 E(IMPR)=1.902 E(VDW )=5.080 E(ELEC)=14.508 | | E(HARM)=0.000 E(CDIH)=0.440 E(NCS )=0.000 E(NOE )=0.857 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17058.696 E(kin)=365.934 temperature=25.856 | | Etotal =-17424.630 grad(E)=7.961 E(BOND)=649.722 E(ANGL)=288.217 | | E(DIHE)=2238.465 E(IMPR)=61.874 E(VDW )=1626.794 E(ELEC)=-22320.744 | | E(HARM)=0.000 E(CDIH)=2.259 E(NCS )=0.000 E(NOE )=28.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=96.003 E(kin)=25.358 temperature=1.792 | | Etotal =73.525 grad(E)=0.569 E(BOND)=10.338 E(ANGL)=12.819 | | E(DIHE)=2.725 E(IMPR)=4.087 E(VDW )=33.026 E(ELEC)=74.437 | | E(HARM)=0.000 E(CDIH)=0.414 E(NCS )=0.000 E(NOE )=1.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -13.32530 -13.48326 -8.04092 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= 14244 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17426.195 grad(E)=8.051 E(BOND)=649.107 E(ANGL)=297.449 | | E(DIHE)=2234.046 E(IMPR)=61.807 E(VDW )=1619.531 E(ELEC)=-22317.022 | | E(HARM)=0.000 E(CDIH)=1.326 E(NCS )=0.000 E(NOE )=27.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17434.097 grad(E)=7.755 E(BOND)=645.406 E(ANGL)=293.996 | | E(DIHE)=2233.990 E(IMPR)=61.250 E(VDW )=1619.396 E(ELEC)=-22317.005 | | E(HARM)=0.000 E(CDIH)=1.320 E(NCS )=0.000 E(NOE )=27.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17491.807 grad(E)=5.354 E(BOND)=617.142 E(ANGL)=269.430 | | E(DIHE)=2233.524 E(IMPR)=57.902 E(VDW )=1618.284 E(ELEC)=-22316.852 | | E(HARM)=0.000 E(CDIH)=1.286 E(NCS )=0.000 E(NOE )=27.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17534.951 grad(E)=4.640 E(BOND)=588.541 E(ANGL)=255.024 | | E(DIHE)=2232.866 E(IMPR)=59.772 E(VDW )=1616.698 E(ELEC)=-22316.575 | | E(HARM)=0.000 E(CDIH)=1.375 E(NCS )=0.000 E(NOE )=27.348 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17548.167 grad(E)=7.306 E(BOND)=570.098 E(ANGL)=248.101 | | E(DIHE)=2233.078 E(IMPR)=73.925 E(VDW )=1614.963 E(ELEC)=-22317.139 | | E(HARM)=0.000 E(CDIH)=1.620 E(NCS )=0.000 E(NOE )=27.187 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17557.050 grad(E)=4.103 E(BOND)=575.103 E(ANGL)=250.092 | | E(DIHE)=2232.971 E(IMPR)=57.369 E(VDW )=1615.586 E(ELEC)=-22316.920 | | E(HARM)=0.000 E(CDIH)=1.501 E(NCS )=0.000 E(NOE )=27.248 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17582.340 grad(E)=2.333 E(BOND)=564.499 E(ANGL)=242.256 | | E(DIHE)=2233.566 E(IMPR)=52.480 E(VDW )=1614.178 E(ELEC)=-22318.135 | | E(HARM)=0.000 E(CDIH)=1.691 E(NCS )=0.000 E(NOE )=27.125 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-17589.288 grad(E)=2.513 E(BOND)=562.658 E(ANGL)=239.009 | | E(DIHE)=2234.143 E(IMPR)=51.996 E(VDW )=1613.123 E(ELEC)=-22319.195 | | E(HARM)=0.000 E(CDIH)=1.951 E(NCS )=0.000 E(NOE )=27.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-17600.106 grad(E)=3.094 E(BOND)=559.770 E(ANGL)=235.816 | | E(DIHE)=2233.914 E(IMPR)=53.250 E(VDW )=1611.317 E(ELEC)=-22322.585 | | E(HARM)=0.000 E(CDIH)=1.483 E(NCS )=0.000 E(NOE )=26.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-17600.229 grad(E)=2.787 E(BOND)=559.833 E(ANGL)=235.985 | | E(DIHE)=2233.929 E(IMPR)=52.350 E(VDW )=1611.482 E(ELEC)=-22322.260 | | E(HARM)=0.000 E(CDIH)=1.513 E(NCS )=0.000 E(NOE )=26.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17612.917 grad(E)=2.449 E(BOND)=558.286 E(ANGL)=233.542 | | E(DIHE)=2233.639 E(IMPR)=50.809 E(VDW )=1609.394 E(ELEC)=-22326.846 | | E(HARM)=0.000 E(CDIH)=1.382 E(NCS )=0.000 E(NOE )=26.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-17613.249 grad(E)=2.866 E(BOND)=558.555 E(ANGL)=233.405 | | E(DIHE)=2233.592 E(IMPR)=51.645 E(VDW )=1609.026 E(ELEC)=-22327.719 | | E(HARM)=0.000 E(CDIH)=1.377 E(NCS )=0.000 E(NOE )=26.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17624.373 grad(E)=3.045 E(BOND)=558.889 E(ANGL)=230.604 | | E(DIHE)=2234.071 E(IMPR)=51.271 E(VDW )=1606.604 E(ELEC)=-22334.243 | | E(HARM)=0.000 E(CDIH)=1.496 E(NCS )=0.000 E(NOE )=26.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17624.616 grad(E)=2.631 E(BOND)=558.506 E(ANGL)=230.739 | | E(DIHE)=2234.001 E(IMPR)=50.271 E(VDW )=1606.884 E(ELEC)=-22333.413 | | E(HARM)=0.000 E(CDIH)=1.473 E(NCS )=0.000 E(NOE )=26.923 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-17634.479 grad(E)=2.362 E(BOND)=558.717 E(ANGL)=227.781 | | E(DIHE)=2234.666 E(IMPR)=49.648 E(VDW )=1604.948 E(ELEC)=-22339.036 | | E(HARM)=0.000 E(CDIH)=1.785 E(NCS )=0.000 E(NOE )=27.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-17634.487 grad(E)=2.433 E(BOND)=558.792 E(ANGL)=227.731 | | E(DIHE)=2234.687 E(IMPR)=49.802 E(VDW )=1604.895 E(ELEC)=-22339.208 | | E(HARM)=0.000 E(CDIH)=1.798 E(NCS )=0.000 E(NOE )=27.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17646.214 grad(E)=1.784 E(BOND)=559.010 E(ANGL)=224.821 | | E(DIHE)=2234.795 E(IMPR)=48.241 E(VDW )=1603.221 E(ELEC)=-22345.211 | | E(HARM)=0.000 E(CDIH)=1.781 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-17648.308 grad(E)=2.474 E(BOND)=560.706 E(ANGL)=223.891 | | E(DIHE)=2234.914 E(IMPR)=49.865 E(VDW )=1602.332 E(ELEC)=-22349.018 | | E(HARM)=0.000 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=27.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17662.670 grad(E)=2.379 E(BOND)=562.054 E(ANGL)=222.740 | | E(DIHE)=2235.230 E(IMPR)=48.846 E(VDW )=1600.110 E(ELEC)=-22360.794 | | E(HARM)=0.000 E(CDIH)=1.685 E(NCS )=0.000 E(NOE )=27.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17662.691 grad(E)=2.473 E(BOND)=562.276 E(ANGL)=222.818 | | E(DIHE)=2235.246 E(IMPR)=49.035 E(VDW )=1600.042 E(ELEC)=-22361.270 | | E(HARM)=0.000 E(CDIH)=1.689 E(NCS )=0.000 E(NOE )=27.472 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-17671.090 grad(E)=3.441 E(BOND)=564.406 E(ANGL)=223.317 | | E(DIHE)=2235.122 E(IMPR)=52.325 E(VDW )=1597.983 E(ELEC)=-22374.000 | | E(HARM)=0.000 E(CDIH)=1.923 E(NCS )=0.000 E(NOE )=27.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17672.846 grad(E)=2.320 E(BOND)=562.684 E(ANGL)=222.694 | | E(DIHE)=2235.136 E(IMPR)=48.912 E(VDW )=1598.453 E(ELEC)=-22370.277 | | E(HARM)=0.000 E(CDIH)=1.829 E(NCS )=0.000 E(NOE )=27.723 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17681.482 grad(E)=1.676 E(BOND)=563.751 E(ANGL)=221.946 | | E(DIHE)=2234.864 E(IMPR)=47.155 E(VDW )=1597.477 E(ELEC)=-22376.642 | | E(HARM)=0.000 E(CDIH)=2.020 E(NCS )=0.000 E(NOE )=27.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-17681.491 grad(E)=1.621 E(BOND)=563.622 E(ANGL)=221.921 | | E(DIHE)=2234.871 E(IMPR)=47.084 E(VDW )=1597.499 E(ELEC)=-22376.440 | | E(HARM)=0.000 E(CDIH)=2.010 E(NCS )=0.000 E(NOE )=27.941 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-17687.260 grad(E)=1.353 E(BOND)=562.690 E(ANGL)=220.626 | | E(DIHE)=2234.988 E(IMPR)=46.649 E(VDW )=1596.831 E(ELEC)=-22378.742 | | E(HARM)=0.000 E(CDIH)=1.721 E(NCS )=0.000 E(NOE )=27.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-17688.149 grad(E)=1.919 E(BOND)=562.926 E(ANGL)=220.337 | | E(DIHE)=2235.074 E(IMPR)=47.449 E(VDW )=1596.513 E(ELEC)=-22380.063 | | E(HARM)=0.000 E(CDIH)=1.616 E(NCS )=0.000 E(NOE )=28.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-17693.473 grad(E)=2.575 E(BOND)=561.795 E(ANGL)=219.354 | | E(DIHE)=2234.615 E(IMPR)=49.187 E(VDW )=1596.074 E(ELEC)=-22384.140 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=27.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17693.695 grad(E)=2.122 E(BOND)=561.791 E(ANGL)=219.391 | | E(DIHE)=2234.685 E(IMPR)=48.147 E(VDW )=1596.120 E(ELEC)=-22383.461 | | E(HARM)=0.000 E(CDIH)=1.645 E(NCS )=0.000 E(NOE )=27.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17701.199 grad(E)=1.362 E(BOND)=560.101 E(ANGL)=219.059 | | E(DIHE)=2234.153 E(IMPR)=47.064 E(VDW )=1596.149 E(ELEC)=-22387.535 | | E(HARM)=0.000 E(CDIH)=1.863 E(NCS )=0.000 E(NOE )=27.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-17702.266 grad(E)=1.759 E(BOND)=560.061 E(ANGL)=219.486 | | E(DIHE)=2233.902 E(IMPR)=47.775 E(VDW )=1596.289 E(ELEC)=-22389.749 | | E(HARM)=0.000 E(CDIH)=2.042 E(NCS )=0.000 E(NOE )=27.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-17708.987 grad(E)=1.358 E(BOND)=559.356 E(ANGL)=219.578 | | E(DIHE)=2233.705 E(IMPR)=47.307 E(VDW )=1596.298 E(ELEC)=-22395.089 | | E(HARM)=0.000 E(CDIH)=1.966 E(NCS )=0.000 E(NOE )=27.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-17709.125 grad(E)=1.556 E(BOND)=559.599 E(ANGL)=219.763 | | E(DIHE)=2233.687 E(IMPR)=47.618 E(VDW )=1596.334 E(ELEC)=-22395.970 | | E(HARM)=0.000 E(CDIH)=1.959 E(NCS )=0.000 E(NOE )=27.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-17711.612 grad(E)=2.411 E(BOND)=560.784 E(ANGL)=219.352 | | E(DIHE)=2233.741 E(IMPR)=49.309 E(VDW )=1596.425 E(ELEC)=-22400.702 | | E(HARM)=0.000 E(CDIH)=1.634 E(NCS )=0.000 E(NOE )=27.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-17712.610 grad(E)=1.475 E(BOND)=560.005 E(ANGL)=219.213 | | E(DIHE)=2233.716 E(IMPR)=47.576 E(VDW )=1596.357 E(ELEC)=-22399.055 | | E(HARM)=0.000 E(CDIH)=1.720 E(NCS )=0.000 E(NOE )=27.858 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17716.622 grad(E)=1.212 E(BOND)=560.052 E(ANGL)=218.055 | | E(DIHE)=2233.905 E(IMPR)=47.057 E(VDW )=1596.656 E(ELEC)=-22401.833 | | E(HARM)=0.000 E(CDIH)=1.664 E(NCS )=0.000 E(NOE )=27.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-17716.950 grad(E)=1.576 E(BOND)=560.371 E(ANGL)=217.807 | | E(DIHE)=2233.993 E(IMPR)=47.502 E(VDW )=1596.799 E(ELEC)=-22402.884 | | E(HARM)=0.000 E(CDIH)=1.650 E(NCS )=0.000 E(NOE )=27.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-17722.179 grad(E)=1.474 E(BOND)=560.301 E(ANGL)=216.805 | | E(DIHE)=2233.568 E(IMPR)=47.333 E(VDW )=1597.830 E(ELEC)=-22407.580 | | E(HARM)=0.000 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=27.742 | | 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= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-17722.408 grad(E)=1.807 E(BOND)=560.578 E(ANGL)=216.748 | | E(DIHE)=2233.469 E(IMPR)=47.840 E(VDW )=1598.134 E(ELEC)=-22408.784 | | E(HARM)=0.000 E(CDIH)=1.881 E(NCS )=0.000 E(NOE )=27.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17725.878 grad(E)=2.204 E(BOND)=561.832 E(ANGL)=217.066 | | E(DIHE)=2233.000 E(IMPR)=48.633 E(VDW )=1599.813 E(ELEC)=-22415.856 | | E(HARM)=0.000 E(CDIH)=2.004 E(NCS )=0.000 E(NOE )=27.631 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-17726.408 grad(E)=1.542 E(BOND)=561.264 E(ANGL)=216.812 | | E(DIHE)=2233.115 E(IMPR)=47.432 E(VDW )=1599.327 E(ELEC)=-22413.975 | | E(HARM)=0.000 E(CDIH)=1.964 E(NCS )=0.000 E(NOE )=27.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-17730.460 grad(E)=1.174 E(BOND)=561.590 E(ANGL)=216.608 | | E(DIHE)=2233.210 E(IMPR)=46.915 E(VDW )=1600.092 E(ELEC)=-22418.273 | | E(HARM)=0.000 E(CDIH)=1.795 E(NCS )=0.000 E(NOE )=27.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-17731.194 grad(E)=1.655 E(BOND)=562.373 E(ANGL)=216.836 | | E(DIHE)=2233.285 E(IMPR)=47.406 E(VDW )=1600.647 E(ELEC)=-22421.027 | | E(HARM)=0.000 E(CDIH)=1.710 E(NCS )=0.000 E(NOE )=27.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-17733.053 grad(E)=2.488 E(BOND)=563.759 E(ANGL)=216.664 | | E(DIHE)=2233.501 E(IMPR)=49.199 E(VDW )=1602.011 E(ELEC)=-22427.321 | | E(HARM)=0.000 E(CDIH)=1.675 E(NCS )=0.000 E(NOE )=27.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-17734.163 grad(E)=1.411 E(BOND)=562.975 E(ANGL)=216.559 | | E(DIHE)=2233.409 E(IMPR)=47.197 E(VDW )=1601.453 E(ELEC)=-22424.941 | | E(HARM)=0.000 E(CDIH)=1.683 E(NCS )=0.000 E(NOE )=27.501 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17737.512 grad(E)=0.969 E(BOND)=562.375 E(ANGL)=215.750 | | E(DIHE)=2233.342 E(IMPR)=46.639 E(VDW )=1602.220 E(ELEC)=-22427.073 | | E(HARM)=0.000 E(CDIH)=1.804 E(NCS )=0.000 E(NOE )=27.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0002 ----------------------- | Etotal =-17738.965 grad(E)=1.291 E(BOND)=562.685 E(ANGL)=215.349 | | E(DIHE)=2233.284 E(IMPR)=46.763 E(VDW )=1603.256 E(ELEC)=-22429.658 | | E(HARM)=0.000 E(CDIH)=2.006 E(NCS )=0.000 E(NOE )=27.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-17741.582 grad(E)=1.896 E(BOND)=562.704 E(ANGL)=214.733 | | E(DIHE)=2233.256 E(IMPR)=47.524 E(VDW )=1605.219 E(ELEC)=-22434.083 | | E(HARM)=0.000 E(CDIH)=1.872 E(NCS )=0.000 E(NOE )=27.194 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-17741.943 grad(E)=1.367 E(BOND)=562.485 E(ANGL)=214.767 | | E(DIHE)=2233.258 E(IMPR)=46.673 E(VDW )=1604.687 E(ELEC)=-22432.946 | | E(HARM)=0.000 E(CDIH)=1.901 E(NCS )=0.000 E(NOE )=27.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17745.051 grad(E)=1.096 E(BOND)=562.867 E(ANGL)=214.612 | | E(DIHE)=2233.175 E(IMPR)=46.630 E(VDW )=1606.014 E(ELEC)=-22437.218 | | E(HARM)=0.000 E(CDIH)=1.739 E(NCS )=0.000 E(NOE )=27.129 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-17745.057 grad(E)=1.144 E(BOND)=562.923 E(ANGL)=214.630 | | E(DIHE)=2233.172 E(IMPR)=46.693 E(VDW )=1606.079 E(ELEC)=-22437.412 | | E(HARM)=0.000 E(CDIH)=1.735 E(NCS )=0.000 E(NOE )=27.125 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17748.004 grad(E)=0.969 E(BOND)=562.583 E(ANGL)=214.150 | | E(DIHE)=2233.077 E(IMPR)=46.792 E(VDW )=1606.980 E(ELEC)=-22440.487 | | E(HARM)=0.000 E(CDIH)=1.811 E(NCS )=0.000 E(NOE )=27.089 | | 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= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-17748.414 grad(E)=1.357 E(BOND)=562.704 E(ANGL)=214.104 | | E(DIHE)=2233.036 E(IMPR)=47.437 E(VDW )=1607.502 E(ELEC)=-22442.131 | | E(HARM)=0.000 E(CDIH)=1.861 E(NCS )=0.000 E(NOE )=27.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-17751.089 grad(E)=1.605 E(BOND)=562.080 E(ANGL)=213.766 | | E(DIHE)=2233.413 E(IMPR)=47.298 E(VDW )=1608.954 E(ELEC)=-22445.668 | | E(HARM)=0.000 E(CDIH)=1.981 E(NCS )=0.000 E(NOE )=27.086 | | 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= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17751.204 grad(E)=1.315 E(BOND)=562.064 E(ANGL)=213.744 | | E(DIHE)=2233.346 E(IMPR)=46.983 E(VDW )=1608.694 E(ELEC)=-22445.075 | | E(HARM)=0.000 E(CDIH)=1.958 E(NCS )=0.000 E(NOE )=27.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17753.571 grad(E)=1.154 E(BOND)=561.176 E(ANGL)=213.345 | | E(DIHE)=2233.424 E(IMPR)=46.804 E(VDW )=1609.912 E(ELEC)=-22447.201 | | E(HARM)=0.000 E(CDIH)=1.837 E(NCS )=0.000 E(NOE )=27.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-17753.593 grad(E)=1.047 E(BOND)=561.206 E(ANGL)=213.349 | | E(DIHE)=2233.415 E(IMPR)=46.679 E(VDW )=1609.800 E(ELEC)=-22447.016 | | E(HARM)=0.000 E(CDIH)=1.847 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 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-17755.672 grad(E)=0.677 E(BOND)=560.833 E(ANGL)=213.074 | | E(DIHE)=2233.199 E(IMPR)=46.233 E(VDW )=1610.608 E(ELEC)=-22448.528 | | E(HARM)=0.000 E(CDIH)=1.738 E(NCS )=0.000 E(NOE )=27.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-17756.002 grad(E)=0.882 E(BOND)=560.919 E(ANGL)=213.113 | | E(DIHE)=2233.082 E(IMPR)=46.306 E(VDW )=1611.106 E(ELEC)=-22449.414 | | E(HARM)=0.000 E(CDIH)=1.687 E(NCS )=0.000 E(NOE )=27.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-17758.102 grad(E)=0.851 E(BOND)=561.377 E(ANGL)=213.026 | | E(DIHE)=2233.256 E(IMPR)=45.970 E(VDW )=1611.917 E(ELEC)=-22452.775 | | E(HARM)=0.000 E(CDIH)=1.861 E(NCS )=0.000 E(NOE )=27.265 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-17758.220 grad(E)=1.073 E(BOND)=561.683 E(ANGL)=213.110 | | E(DIHE)=2233.312 E(IMPR)=46.070 E(VDW )=1612.172 E(ELEC)=-22453.777 | | E(HARM)=0.000 E(CDIH)=1.923 E(NCS )=0.000 E(NOE )=27.286 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-17759.878 grad(E)=1.333 E(BOND)=562.418 E(ANGL)=213.358 | | E(DIHE)=2233.364 E(IMPR)=46.077 E(VDW )=1613.533 E(ELEC)=-22457.985 | | E(HARM)=0.000 E(CDIH)=1.979 E(NCS )=0.000 E(NOE )=27.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-17759.990 grad(E)=1.042 E(BOND)=562.187 E(ANGL)=213.253 | | E(DIHE)=2233.351 E(IMPR)=45.782 E(VDW )=1613.250 E(ELEC)=-22457.140 | | E(HARM)=0.000 E(CDIH)=1.967 E(NCS )=0.000 E(NOE )=27.359 | | 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-17762.106 grad(E)=0.837 E(BOND)=561.968 E(ANGL)=213.128 | | E(DIHE)=2233.359 E(IMPR)=45.671 E(VDW )=1614.458 E(ELEC)=-22459.864 | | E(HARM)=0.000 E(CDIH)=1.766 E(NCS )=0.000 E(NOE )=27.408 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-17762.274 grad(E)=1.080 E(BOND)=562.076 E(ANGL)=213.205 | | E(DIHE)=2233.367 E(IMPR)=45.894 E(VDW )=1614.926 E(ELEC)=-22460.874 | | E(HARM)=0.000 E(CDIH)=1.705 E(NCS )=0.000 E(NOE )=27.429 | | 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= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-17762.875 grad(E)=1.937 E(BOND)=562.810 E(ANGL)=213.151 | | E(DIHE)=2233.408 E(IMPR)=47.058 E(VDW )=1616.679 E(ELEC)=-22465.118 | | E(HARM)=0.000 E(CDIH)=1.670 E(NCS )=0.000 E(NOE )=27.468 | | 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= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-17763.589 grad(E)=1.018 E(BOND)=562.360 E(ANGL)=213.081 | | E(DIHE)=2233.386 E(IMPR)=45.856 E(VDW )=1615.918 E(ELEC)=-22463.321 | | E(HARM)=0.000 E(CDIH)=1.682 E(NCS )=0.000 E(NOE )=27.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-17765.202 grad(E)=0.669 E(BOND)=562.901 E(ANGL)=212.850 | | E(DIHE)=2233.396 E(IMPR)=45.575 E(VDW )=1616.804 E(ELEC)=-22465.949 | | E(HARM)=0.000 E(CDIH)=1.787 E(NCS )=0.000 E(NOE )=27.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-17765.474 grad(E)=0.881 E(BOND)=563.455 E(ANGL)=212.842 | | E(DIHE)=2233.408 E(IMPR)=45.720 E(VDW )=1617.368 E(ELEC)=-22467.555 | | E(HARM)=0.000 E(CDIH)=1.865 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 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-17767.145 grad(E)=0.811 E(BOND)=564.105 E(ANGL)=212.866 | | E(DIHE)=2233.459 E(IMPR)=45.308 E(VDW )=1618.815 E(ELEC)=-22470.944 | | E(HARM)=0.000 E(CDIH)=1.855 E(NCS )=0.000 E(NOE )=27.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-17767.203 grad(E)=0.973 E(BOND)=564.330 E(ANGL)=212.921 | | E(DIHE)=2233.473 E(IMPR)=45.387 E(VDW )=1619.149 E(ELEC)=-22471.702 | | E(HARM)=0.000 E(CDIH)=1.855 E(NCS )=0.000 E(NOE )=27.384 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-17768.650 grad(E)=1.086 E(BOND)=564.446 E(ANGL)=213.187 | | E(DIHE)=2233.382 E(IMPR)=45.591 E(VDW )=1621.156 E(ELEC)=-22475.466 | | E(HARM)=0.000 E(CDIH)=1.711 E(NCS )=0.000 E(NOE )=27.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-17768.690 grad(E)=0.924 E(BOND)=564.379 E(ANGL)=213.117 | | E(DIHE)=2233.393 E(IMPR)=45.415 E(VDW )=1620.868 E(ELEC)=-22474.939 | | E(HARM)=0.000 E(CDIH)=1.729 E(NCS )=0.000 E(NOE )=27.348 | | 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= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-17770.296 grad(E)=0.745 E(BOND)=563.657 E(ANGL)=212.881 | | E(DIHE)=2233.271 E(IMPR)=45.295 E(VDW )=1622.621 E(ELEC)=-22477.058 | | E(HARM)=0.000 E(CDIH)=1.714 E(NCS )=0.000 E(NOE )=27.323 | | 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= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-17770.360 grad(E)=0.898 E(BOND)=563.569 E(ANGL)=212.881 | | E(DIHE)=2233.245 E(IMPR)=45.429 E(VDW )=1623.055 E(ELEC)=-22477.569 | | E(HARM)=0.000 E(CDIH)=1.712 E(NCS )=0.000 E(NOE )=27.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-17771.558 grad(E)=1.214 E(BOND)=562.748 E(ANGL)=212.243 | | E(DIHE)=2233.326 E(IMPR)=45.636 E(VDW )=1625.102 E(ELEC)=-22479.779 | | E(HARM)=0.000 E(CDIH)=1.857 E(NCS )=0.000 E(NOE )=27.308 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-17771.630 grad(E)=0.967 E(BOND)=562.848 E(ANGL)=212.326 | | E(DIHE)=2233.309 E(IMPR)=45.406 E(VDW )=1624.702 E(ELEC)=-22479.356 | | E(HARM)=0.000 E(CDIH)=1.826 E(NCS )=0.000 E(NOE )=27.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-17773.112 grad(E)=0.657 E(BOND)=562.476 E(ANGL)=211.973 | | E(DIHE)=2233.357 E(IMPR)=45.225 E(VDW )=1626.281 E(ELEC)=-22481.629 | | E(HARM)=0.000 E(CDIH)=1.901 E(NCS )=0.000 E(NOE )=27.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-17773.154 grad(E)=0.765 E(BOND)=562.470 E(ANGL)=211.945 | | E(DIHE)=2233.369 E(IMPR)=45.317 E(VDW )=1626.606 E(ELEC)=-22482.083 | | E(HARM)=0.000 E(CDIH)=1.919 E(NCS )=0.000 E(NOE )=27.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-17774.487 grad(E)=0.533 E(BOND)=562.461 E(ANGL)=212.262 | | E(DIHE)=2233.283 E(IMPR)=45.300 E(VDW )=1627.832 E(ELEC)=-22484.657 | | E(HARM)=0.000 E(CDIH)=1.749 E(NCS )=0.000 E(NOE )=27.283 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0002 ----------------------- | Etotal =-17774.737 grad(E)=0.727 E(BOND)=562.685 E(ANGL)=212.634 | | E(DIHE)=2233.235 E(IMPR)=45.473 E(VDW )=1628.660 E(ELEC)=-22486.348 | | E(HARM)=0.000 E(CDIH)=1.655 E(NCS )=0.000 E(NOE )=27.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0004 ----------------------- | Etotal =-17775.506 grad(E)=1.315 E(BOND)=563.130 E(ANGL)=212.573 | | E(DIHE)=2233.297 E(IMPR)=45.868 E(VDW )=1630.607 E(ELEC)=-22489.961 | | E(HARM)=0.000 E(CDIH)=1.746 E(NCS )=0.000 E(NOE )=27.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-17775.711 grad(E)=0.873 E(BOND)=562.886 E(ANGL)=212.532 | | E(DIHE)=2233.274 E(IMPR)=45.481 E(VDW )=1629.986 E(ELEC)=-22488.826 | | E(HARM)=0.000 E(CDIH)=1.713 E(NCS )=0.000 E(NOE )=27.244 | | 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= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-17776.821 grad(E)=0.649 E(BOND)=563.102 E(ANGL)=212.065 | | E(DIHE)=2233.244 E(IMPR)=45.372 E(VDW )=1631.298 E(ELEC)=-22490.971 | | E(HARM)=0.000 E(CDIH)=1.859 E(NCS )=0.000 E(NOE )=27.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-17776.842 grad(E)=0.740 E(BOND)=563.177 E(ANGL)=212.018 | | E(DIHE)=2233.241 E(IMPR)=45.433 E(VDW )=1631.512 E(ELEC)=-22491.315 | | E(HARM)=0.000 E(CDIH)=1.885 E(NCS )=0.000 E(NOE )=27.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17777.921 grad(E)=0.657 E(BOND)=563.087 E(ANGL)=211.709 | | E(DIHE)=2233.250 E(IMPR)=45.348 E(VDW )=1632.665 E(ELEC)=-22493.005 | | E(HARM)=0.000 E(CDIH)=1.828 E(NCS )=0.000 E(NOE )=27.196 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-17778.059 grad(E)=0.915 E(BOND)=563.149 E(ANGL)=211.620 | | E(DIHE)=2233.258 E(IMPR)=45.517 E(VDW )=1633.260 E(ELEC)=-22493.859 | | E(HARM)=0.000 E(CDIH)=1.804 E(NCS )=0.000 E(NOE )=27.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17778.989 grad(E)=0.963 E(BOND)=563.569 E(ANGL)=211.565 | | E(DIHE)=2233.377 E(IMPR)=45.480 E(VDW )=1635.066 E(ELEC)=-22496.918 | | E(HARM)=0.000 E(CDIH)=1.686 E(NCS )=0.000 E(NOE )=27.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-17779.043 grad(E)=0.760 E(BOND)=563.444 E(ANGL)=211.545 | | E(DIHE)=2233.353 E(IMPR)=45.341 E(VDW )=1634.716 E(ELEC)=-22496.335 | | E(HARM)=0.000 E(CDIH)=1.707 E(NCS )=0.000 E(NOE )=27.186 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-17779.970 grad(E)=0.580 E(BOND)=563.776 E(ANGL)=211.488 | | E(DIHE)=2233.373 E(IMPR)=45.262 E(VDW )=1635.786 E(ELEC)=-22498.551 | | E(HARM)=0.000 E(CDIH)=1.705 E(NCS )=0.000 E(NOE )=27.191 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-17780.104 grad(E)=0.797 E(BOND)=564.050 E(ANGL)=211.520 | | E(DIHE)=2233.390 E(IMPR)=45.420 E(VDW )=1636.387 E(ELEC)=-22499.772 | | E(HARM)=0.000 E(CDIH)=1.708 E(NCS )=0.000 E(NOE )=27.194 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17781.007 grad(E)=0.849 E(BOND)=564.793 E(ANGL)=211.625 | | E(DIHE)=2233.404 E(IMPR)=45.344 E(VDW )=1638.139 E(ELEC)=-22503.299 | | E(HARM)=0.000 E(CDIH)=1.777 E(NCS )=0.000 E(NOE )=27.211 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-17781.027 grad(E)=0.732 E(BOND)=564.668 E(ANGL)=211.594 | | E(DIHE)=2233.402 E(IMPR)=45.269 E(VDW )=1637.909 E(ELEC)=-22502.844 | | E(HARM)=0.000 E(CDIH)=1.767 E(NCS )=0.000 E(NOE )=27.208 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17782.086 grad(E)=0.525 E(BOND)=564.748 E(ANGL)=211.389 | | E(DIHE)=2233.486 E(IMPR)=45.073 E(VDW )=1639.181 E(ELEC)=-22504.952 | | E(HARM)=0.000 E(CDIH)=1.760 E(NCS )=0.000 E(NOE )=27.228 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-17782.239 grad(E)=0.706 E(BOND)=564.927 E(ANGL)=211.354 | | E(DIHE)=2233.541 E(IMPR)=45.153 E(VDW )=1639.894 E(ELEC)=-22506.106 | | E(HARM)=0.000 E(CDIH)=1.760 E(NCS )=0.000 E(NOE )=27.239 | | 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= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-17783.417 grad(E)=0.717 E(BOND)=564.369 E(ANGL)=210.977 | | E(DIHE)=2233.464 E(IMPR)=45.193 E(VDW )=1641.862 E(ELEC)=-22508.258 | | E(HARM)=0.000 E(CDIH)=1.717 E(NCS )=0.000 E(NOE )=27.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-17783.420 grad(E)=0.753 E(BOND)=564.355 E(ANGL)=210.969 | | E(DIHE)=2233.462 E(IMPR)=45.222 E(VDW )=1641.965 E(ELEC)=-22508.368 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=27.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-17784.440 grad(E)=0.879 E(BOND)=563.972 E(ANGL)=210.804 | | E(DIHE)=2233.292 E(IMPR)=45.192 E(VDW )=1644.247 E(ELEC)=-22510.992 | | E(HARM)=0.000 E(CDIH)=1.781 E(NCS )=0.000 E(NOE )=27.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-17784.460 grad(E)=0.768 E(BOND)=563.984 E(ANGL)=210.803 | | E(DIHE)=2233.312 E(IMPR)=45.114 E(VDW )=1643.969 E(ELEC)=-22510.677 | | E(HARM)=0.000 E(CDIH)=1.772 E(NCS )=0.000 E(NOE )=27.263 | | 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-17785.446 grad(E)=0.708 E(BOND)=564.218 E(ANGL)=210.934 | | E(DIHE)=2233.148 E(IMPR)=45.215 E(VDW )=1645.931 E(ELEC)=-22513.999 | | E(HARM)=0.000 E(CDIH)=1.851 E(NCS )=0.000 E(NOE )=27.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-17785.449 grad(E)=0.673 E(BOND)=564.194 E(ANGL)=210.920 | | E(DIHE)=2233.155 E(IMPR)=45.183 E(VDW )=1645.834 E(ELEC)=-22513.838 | | E(HARM)=0.000 E(CDIH)=1.847 E(NCS )=0.000 E(NOE )=27.257 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17786.280 grad(E)=0.726 E(BOND)=564.429 E(ANGL)=210.913 | | E(DIHE)=2233.156 E(IMPR)=45.362 E(VDW )=1647.343 E(ELEC)=-22516.518 | | E(HARM)=0.000 E(CDIH)=1.782 E(NCS )=0.000 E(NOE )=27.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-17786.287 grad(E)=0.797 E(BOND)=564.472 E(ANGL)=210.924 | | E(DIHE)=2233.157 E(IMPR)=45.423 E(VDW )=1647.498 E(ELEC)=-22516.790 | | E(HARM)=0.000 E(CDIH)=1.776 E(NCS )=0.000 E(NOE )=27.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-17786.950 grad(E)=0.753 E(BOND)=564.736 E(ANGL)=210.827 | | E(DIHE)=2233.235 E(IMPR)=45.458 E(VDW )=1649.237 E(ELEC)=-22519.375 | | E(HARM)=0.000 E(CDIH)=1.699 E(NCS )=0.000 E(NOE )=27.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-17786.980 grad(E)=0.607 E(BOND)=564.662 E(ANGL)=210.825 | | E(DIHE)=2233.220 E(IMPR)=45.360 E(VDW )=1648.933 E(ELEC)=-22518.928 | | E(HARM)=0.000 E(CDIH)=1.711 E(NCS )=0.000 E(NOE )=27.237 | | 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-17787.608 grad(E)=0.445 E(BOND)=564.444 E(ANGL)=210.560 | | E(DIHE)=2233.204 E(IMPR)=45.253 E(VDW )=1649.833 E(ELEC)=-22519.843 | | E(HARM)=0.000 E(CDIH)=1.719 E(NCS )=0.000 E(NOE )=27.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0002 ----------------------- | Etotal =-17787.896 grad(E)=0.651 E(BOND)=564.330 E(ANGL)=210.332 | | E(DIHE)=2233.196 E(IMPR)=45.323 E(VDW )=1650.992 E(ELEC)=-22521.005 | | E(HARM)=0.000 E(CDIH)=1.735 E(NCS )=0.000 E(NOE )=27.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-17788.536 grad(E)=0.975 E(BOND)=564.348 E(ANGL)=210.243 | | E(DIHE)=2233.153 E(IMPR)=45.463 E(VDW )=1653.203 E(ELEC)=-22523.898 | | E(HARM)=0.000 E(CDIH)=1.795 E(NCS )=0.000 E(NOE )=27.157 | | 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= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-17788.600 grad(E)=0.735 E(BOND)=564.304 E(ANGL)=210.238 | | E(DIHE)=2233.161 E(IMPR)=45.293 E(VDW )=1652.688 E(ELEC)=-22523.231 | | E(HARM)=0.000 E(CDIH)=1.780 E(NCS )=0.000 E(NOE )=27.167 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17789.396 grad(E)=0.573 E(BOND)=564.602 E(ANGL)=210.364 | | E(DIHE)=2233.245 E(IMPR)=45.153 E(VDW )=1654.441 E(ELEC)=-22526.130 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=27.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-17789.410 grad(E)=0.650 E(BOND)=564.672 E(ANGL)=210.399 | | E(DIHE)=2233.260 E(IMPR)=45.192 E(VDW )=1654.708 E(ELEC)=-22526.567 | | E(HARM)=0.000 E(CDIH)=1.792 E(NCS )=0.000 E(NOE )=27.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-17790.229 grad(E)=0.481 E(BOND)=565.119 E(ANGL)=210.527 | | E(DIHE)=2233.323 E(IMPR)=45.144 E(VDW )=1656.289 E(ELEC)=-22529.509 | | E(HARM)=0.000 E(CDIH)=1.760 E(NCS )=0.000 E(NOE )=27.119 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-17790.307 grad(E)=0.625 E(BOND)=565.386 E(ANGL)=210.629 | | E(DIHE)=2233.354 E(IMPR)=45.247 E(VDW )=1656.960 E(ELEC)=-22530.745 | | E(HARM)=0.000 E(CDIH)=1.749 E(NCS )=0.000 E(NOE )=27.113 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-17791.042 grad(E)=0.783 E(BOND)=565.667 E(ANGL)=210.539 | | E(DIHE)=2233.295 E(IMPR)=45.577 E(VDW )=1658.962 E(ELEC)=-22533.957 | | E(HARM)=0.000 E(CDIH)=1.766 E(NCS )=0.000 E(NOE )=27.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-17791.053 grad(E)=0.697 E(BOND)=565.618 E(ANGL)=210.536 | | E(DIHE)=2233.301 E(IMPR)=45.488 E(VDW )=1658.747 E(ELEC)=-22533.616 | | E(HARM)=0.000 E(CDIH)=1.764 E(NCS )=0.000 E(NOE )=27.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-17791.898 grad(E)=0.506 E(BOND)=565.594 E(ANGL)=210.378 | | E(DIHE)=2233.358 E(IMPR)=45.485 E(VDW )=1660.429 E(ELEC)=-22536.061 | | E(HARM)=0.000 E(CDIH)=1.797 E(NCS )=0.000 E(NOE )=27.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-17791.914 grad(E)=0.573 E(BOND)=565.622 E(ANGL)=210.375 | | E(DIHE)=2233.368 E(IMPR)=45.540 E(VDW )=1660.692 E(ELEC)=-22536.439 | | E(HARM)=0.000 E(CDIH)=1.803 E(NCS )=0.000 E(NOE )=27.125 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-17792.668 grad(E)=0.543 E(BOND)=565.430 E(ANGL)=210.353 | | E(DIHE)=2233.426 E(IMPR)=45.618 E(VDW )=1661.931 E(ELEC)=-22538.370 | | E(HARM)=0.000 E(CDIH)=1.775 E(NCS )=0.000 E(NOE )=27.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-17792.739 grad(E)=0.730 E(BOND)=565.428 E(ANGL)=210.389 | | E(DIHE)=2233.453 E(IMPR)=45.755 E(VDW )=1662.447 E(ELEC)=-22539.165 | | E(HARM)=0.000 E(CDIH)=1.767 E(NCS )=0.000 E(NOE )=27.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-17793.233 grad(E)=0.922 E(BOND)=565.651 E(ANGL)=210.552 | | E(DIHE)=2233.508 E(IMPR)=45.917 E(VDW )=1664.196 E(ELEC)=-22542.088 | | E(HARM)=0.000 E(CDIH)=1.774 E(NCS )=0.000 E(NOE )=27.257 | | 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= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-17793.328 grad(E)=0.624 E(BOND)=565.547 E(ANGL)=210.480 | | E(DIHE)=2233.491 E(IMPR)=45.710 E(VDW )=1663.692 E(ELEC)=-22541.254 | | E(HARM)=0.000 E(CDIH)=1.771 E(NCS )=0.000 E(NOE )=27.237 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17793.964 grad(E)=0.466 E(BOND)=565.656 E(ANGL)=210.484 | | E(DIHE)=2233.495 E(IMPR)=45.601 E(VDW )=1664.618 E(ELEC)=-22542.894 | | E(HARM)=0.000 E(CDIH)=1.798 E(NCS )=0.000 E(NOE )=27.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-17794.165 grad(E)=0.687 E(BOND)=565.885 E(ANGL)=210.569 | | E(DIHE)=2233.503 E(IMPR)=45.679 E(VDW )=1665.518 E(ELEC)=-22544.462 | | E(HARM)=0.000 E(CDIH)=1.829 E(NCS )=0.000 E(NOE )=27.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-17794.682 grad(E)=0.890 E(BOND)=566.047 E(ANGL)=210.654 | | E(DIHE)=2233.493 E(IMPR)=45.804 E(VDW )=1667.336 E(ELEC)=-22547.200 | | E(HARM)=0.000 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=27.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= -0.0001 ----------------------- | Etotal =-17794.771 grad(E)=0.617 E(BOND)=565.962 E(ANGL)=210.603 | | E(DIHE)=2233.494 E(IMPR)=45.614 E(VDW )=1666.829 E(ELEC)=-22546.445 | | E(HARM)=0.000 E(CDIH)=1.824 E(NCS )=0.000 E(NOE )=27.347 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17795.470 grad(E)=0.429 E(BOND)=565.614 E(ANGL)=210.462 | | E(DIHE)=2233.503 E(IMPR)=45.438 E(VDW )=1667.932 E(ELEC)=-22547.525 | | E(HARM)=0.000 E(CDIH)=1.758 E(NCS )=0.000 E(NOE )=27.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-17795.610 grad(E)=0.590 E(BOND)=565.489 E(ANGL)=210.440 | | E(DIHE)=2233.513 E(IMPR)=45.446 E(VDW )=1668.704 E(ELEC)=-22548.270 | | E(HARM)=0.000 E(CDIH)=1.717 E(NCS )=0.000 E(NOE )=27.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-17796.033 grad(E)=0.910 E(BOND)=565.387 E(ANGL)=210.480 | | E(DIHE)=2233.564 E(IMPR)=45.310 E(VDW )=1670.362 E(ELEC)=-22550.199 | | E(HARM)=0.000 E(CDIH)=1.712 E(NCS )=0.000 E(NOE )=27.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-17796.133 grad(E)=0.610 E(BOND)=565.377 E(ANGL)=210.439 | | E(DIHE)=2233.546 E(IMPR)=45.202 E(VDW )=1669.854 E(ELEC)=-22549.614 | | E(HARM)=0.000 E(CDIH)=1.713 E(NCS )=0.000 E(NOE )=27.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17796.796 grad(E)=0.444 E(BOND)=565.538 E(ANGL)=210.435 | | E(DIHE)=2233.518 E(IMPR)=45.092 E(VDW )=1670.891 E(ELEC)=-22551.394 | | E(HARM)=0.000 E(CDIH)=1.770 E(NCS )=0.000 E(NOE )=27.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-17796.846 grad(E)=0.565 E(BOND)=565.652 E(ANGL)=210.466 | | E(DIHE)=2233.510 E(IMPR)=45.146 E(VDW )=1671.272 E(ELEC)=-22552.039 | | E(HARM)=0.000 E(CDIH)=1.793 E(NCS )=0.000 E(NOE )=27.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-17797.567 grad(E)=0.471 E(BOND)=566.064 E(ANGL)=210.520 | | E(DIHE)=2233.486 E(IMPR)=45.068 E(VDW )=1672.487 E(ELEC)=-22554.374 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=27.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-17797.594 grad(E)=0.566 E(BOND)=566.202 E(ANGL)=210.558 | | E(DIHE)=2233.483 E(IMPR)=45.119 E(VDW )=1672.778 E(ELEC)=-22554.925 | | E(HARM)=0.000 E(CDIH)=1.826 E(NCS )=0.000 E(NOE )=27.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-17798.221 grad(E)=0.752 E(BOND)=566.639 E(ANGL)=210.629 | | E(DIHE)=2233.507 E(IMPR)=45.085 E(VDW )=1674.188 E(ELEC)=-22557.414 | | E(HARM)=0.000 E(CDIH)=1.757 E(NCS )=0.000 E(NOE )=27.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-17798.238 grad(E)=0.643 E(BOND)=566.550 E(ANGL)=210.602 | | E(DIHE)=2233.503 E(IMPR)=45.035 E(VDW )=1673.990 E(ELEC)=-22557.069 | | E(HARM)=0.000 E(CDIH)=1.766 E(NCS )=0.000 E(NOE )=27.384 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17798.704 grad(E)=0.722 E(BOND)=566.783 E(ANGL)=210.503 | | E(DIHE)=2233.381 E(IMPR)=45.196 E(VDW )=1675.193 E(ELEC)=-22558.897 | | E(HARM)=0.000 E(CDIH)=1.732 E(NCS )=0.000 E(NOE )=27.405 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-17798.743 grad(E)=0.548 E(BOND)=566.706 E(ANGL)=210.509 | | E(DIHE)=2233.406 E(IMPR)=45.070 E(VDW )=1674.931 E(ELEC)=-22558.504 | | E(HARM)=0.000 E(CDIH)=1.739 E(NCS )=0.000 E(NOE )=27.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-17799.264 grad(E)=0.415 E(BOND)=566.602 E(ANGL)=210.322 | | E(DIHE)=2233.381 E(IMPR)=45.044 E(VDW )=1675.670 E(ELEC)=-22559.460 | | E(HARM)=0.000 E(CDIH)=1.755 E(NCS )=0.000 E(NOE )=27.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-17799.384 grad(E)=0.598 E(BOND)=566.605 E(ANGL)=210.226 | | E(DIHE)=2233.366 E(IMPR)=45.158 E(VDW )=1676.238 E(ELEC)=-22560.184 | | E(HARM)=0.000 E(CDIH)=1.770 E(NCS )=0.000 E(NOE )=27.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-17799.788 grad(E)=0.818 E(BOND)=566.566 E(ANGL)=210.232 | | E(DIHE)=2233.465 E(IMPR)=45.235 E(VDW )=1677.540 E(ELEC)=-22562.074 | | E(HARM)=0.000 E(CDIH)=1.774 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 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-17799.852 grad(E)=0.576 E(BOND)=566.546 E(ANGL)=210.210 | | E(DIHE)=2233.438 E(IMPR)=45.097 E(VDW )=1677.186 E(ELEC)=-22561.566 | | E(HARM)=0.000 E(CDIH)=1.772 E(NCS )=0.000 E(NOE )=27.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17800.397 grad(E)=0.452 E(BOND)=566.482 E(ANGL)=210.381 | | E(DIHE)=2233.433 E(IMPR)=44.987 E(VDW )=1678.048 E(ELEC)=-22562.951 | | E(HARM)=0.000 E(CDIH)=1.741 E(NCS )=0.000 E(NOE )=27.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-17800.429 grad(E)=0.566 E(BOND)=566.499 E(ANGL)=210.458 | | E(DIHE)=2233.433 E(IMPR)=45.023 E(VDW )=1678.321 E(ELEC)=-22563.384 | | E(HARM)=0.000 E(CDIH)=1.732 E(NCS )=0.000 E(NOE )=27.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-17800.890 grad(E)=0.646 E(BOND)=566.458 E(ANGL)=210.716 | | E(DIHE)=2233.375 E(IMPR)=44.980 E(VDW )=1679.321 E(ELEC)=-22564.945 | | E(HARM)=0.000 E(CDIH)=1.721 E(NCS )=0.000 E(NOE )=27.484 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-17800.903 grad(E)=0.548 E(BOND)=566.448 E(ANGL)=210.670 | | E(DIHE)=2233.383 E(IMPR)=44.935 E(VDW )=1679.178 E(ELEC)=-22564.724 | | E(HARM)=0.000 E(CDIH)=1.722 E(NCS )=0.000 E(NOE )=27.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17801.463 grad(E)=0.400 E(BOND)=566.267 E(ANGL)=210.550 | | E(DIHE)=2233.370 E(IMPR)=44.929 E(VDW )=1679.918 E(ELEC)=-22565.710 | | E(HARM)=0.000 E(CDIH)=1.753 E(NCS )=0.000 E(NOE )=27.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-17801.504 grad(E)=0.503 E(BOND)=566.247 E(ANGL)=210.536 | | E(DIHE)=2233.369 E(IMPR)=45.001 E(VDW )=1680.182 E(ELEC)=-22566.056 | | E(HARM)=0.000 E(CDIH)=1.765 E(NCS )=0.000 E(NOE )=27.453 | | 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= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-17802.083 grad(E)=0.442 E(BOND)=565.997 E(ANGL)=210.219 | | E(DIHE)=2233.435 E(IMPR)=45.007 E(VDW )=1681.142 E(ELEC)=-22567.071 | | E(HARM)=0.000 E(CDIH)=1.765 E(NCS )=0.000 E(NOE )=27.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-17802.095 grad(E)=0.507 E(BOND)=565.981 E(ANGL)=210.183 | | E(DIHE)=2233.447 E(IMPR)=45.046 E(VDW )=1681.300 E(ELEC)=-22567.235 | | E(HARM)=0.000 E(CDIH)=1.766 E(NCS )=0.000 E(NOE )=27.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-17802.552 grad(E)=0.657 E(BOND)=566.039 E(ANGL)=210.200 | | E(DIHE)=2233.394 E(IMPR)=45.050 E(VDW )=1682.586 E(ELEC)=-22568.928 | | E(HARM)=0.000 E(CDIH)=1.702 E(NCS )=0.000 E(NOE )=27.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-17802.577 grad(E)=0.528 E(BOND)=566.003 E(ANGL)=210.180 | | E(DIHE)=2233.403 E(IMPR)=44.987 E(VDW )=1682.346 E(ELEC)=-22568.616 | | E(HARM)=0.000 E(CDIH)=1.713 E(NCS )=0.000 E(NOE )=27.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17802.996 grad(E)=0.565 E(BOND)=566.219 E(ANGL)=210.357 | | E(DIHE)=2233.319 E(IMPR)=45.044 E(VDW )=1683.333 E(ELEC)=-22570.369 | | E(HARM)=0.000 E(CDIH)=1.695 E(NCS )=0.000 E(NOE )=27.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-17803.003 grad(E)=0.496 E(BOND)=566.182 E(ANGL)=210.329 | | E(DIHE)=2233.328 E(IMPR)=45.004 E(VDW )=1683.218 E(ELEC)=-22570.167 | | E(HARM)=0.000 E(CDIH)=1.697 E(NCS )=0.000 E(NOE )=27.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-17803.445 grad(E)=0.477 E(BOND)=566.277 E(ANGL)=210.325 | | E(DIHE)=2233.401 E(IMPR)=44.828 E(VDW )=1684.002 E(ELEC)=-22571.424 | | E(HARM)=0.000 E(CDIH)=1.736 E(NCS )=0.000 E(NOE )=27.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-17803.460 grad(E)=0.570 E(BOND)=566.318 E(ANGL)=210.337 | | E(DIHE)=2233.417 E(IMPR)=44.835 E(VDW )=1684.174 E(ELEC)=-22571.698 | | E(HARM)=0.000 E(CDIH)=1.745 E(NCS )=0.000 E(NOE )=27.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17803.830 grad(E)=0.581 E(BOND)=566.415 E(ANGL)=210.193 | | E(DIHE)=2233.567 E(IMPR)=44.598 E(VDW )=1685.162 E(ELEC)=-22572.966 | | E(HARM)=0.000 E(CDIH)=1.782 E(NCS )=0.000 E(NOE )=27.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-17803.844 grad(E)=0.481 E(BOND)=566.387 E(ANGL)=210.208 | | E(DIHE)=2233.543 E(IMPR)=44.587 E(VDW )=1685.004 E(ELEC)=-22572.765 | | E(HARM)=0.000 E(CDIH)=1.776 E(NCS )=0.000 E(NOE )=27.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17804.261 grad(E)=0.344 E(BOND)=566.356 E(ANGL)=209.996 | | E(DIHE)=2233.528 E(IMPR)=44.516 E(VDW )=1685.620 E(ELEC)=-22573.458 | | E(HARM)=0.000 E(CDIH)=1.750 E(NCS )=0.000 E(NOE )=27.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0002 ----------------------- | Etotal =-17804.417 grad(E)=0.489 E(BOND)=566.424 E(ANGL)=209.828 | | E(DIHE)=2233.515 E(IMPR)=44.555 E(VDW )=1686.301 E(ELEC)=-22574.212 | | E(HARM)=0.000 E(CDIH)=1.724 E(NCS )=0.000 E(NOE )=27.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-17804.563 grad(E)=0.984 E(BOND)=566.846 E(ANGL)=209.604 | | E(DIHE)=2233.426 E(IMPR)=45.004 E(VDW )=1687.618 E(ELEC)=-22576.229 | | E(HARM)=0.000 E(CDIH)=1.679 E(NCS )=0.000 E(NOE )=27.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-17804.746 grad(E)=0.526 E(BOND)=566.627 E(ANGL)=209.674 | | E(DIHE)=2233.463 E(IMPR)=44.640 E(VDW )=1687.053 E(ELEC)=-22575.370 | | E(HARM)=0.000 E(CDIH)=1.698 E(NCS )=0.000 E(NOE )=27.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17805.181 grad(E)=0.332 E(BOND)=566.941 E(ANGL)=209.542 | | E(DIHE)=2233.484 E(IMPR)=44.588 E(VDW )=1687.785 E(ELEC)=-22576.718 | | E(HARM)=0.000 E(CDIH)=1.699 E(NCS )=0.000 E(NOE )=27.497 | | 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= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-17805.233 grad(E)=0.421 E(BOND)=567.145 E(ANGL)=209.511 | | E(DIHE)=2233.495 E(IMPR)=44.630 E(VDW )=1688.142 E(ELEC)=-22577.367 | | E(HARM)=0.000 E(CDIH)=1.702 E(NCS )=0.000 E(NOE )=27.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17805.653 grad(E)=0.362 E(BOND)=567.234 E(ANGL)=209.324 | | E(DIHE)=2233.523 E(IMPR)=44.610 E(VDW )=1688.824 E(ELEC)=-22578.434 | | E(HARM)=0.000 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=27.536 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-17805.717 grad(E)=0.514 E(BOND)=567.340 E(ANGL)=209.251 | | E(DIHE)=2233.540 E(IMPR)=44.675 E(VDW )=1689.217 E(ELEC)=-22579.041 | | E(HARM)=0.000 E(CDIH)=1.749 E(NCS )=0.000 E(NOE )=27.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-17806.049 grad(E)=0.618 E(BOND)=567.302 E(ANGL)=209.129 | | E(DIHE)=2233.457 E(IMPR)=44.626 E(VDW )=1690.307 E(ELEC)=-22580.237 | | E(HARM)=0.000 E(CDIH)=1.778 E(NCS )=0.000 E(NOE )=27.589 | | 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= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-17806.086 grad(E)=0.455 E(BOND)=567.289 E(ANGL)=209.144 | | E(DIHE)=2233.477 E(IMPR)=44.562 E(VDW )=1690.044 E(ELEC)=-22579.951 | | E(HARM)=0.000 E(CDIH)=1.771 E(NCS )=0.000 E(NOE )=27.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17806.493 grad(E)=0.342 E(BOND)=567.096 E(ANGL)=209.086 | | E(DIHE)=2233.420 E(IMPR)=44.488 E(VDW )=1690.607 E(ELEC)=-22580.550 | | E(HARM)=0.000 E(CDIH)=1.761 E(NCS )=0.000 E(NOE )=27.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-17806.576 grad(E)=0.485 E(BOND)=567.028 E(ANGL)=209.085 | | E(DIHE)=2233.382 E(IMPR)=44.520 E(VDW )=1691.008 E(ELEC)=-22580.967 | | E(HARM)=0.000 E(CDIH)=1.757 E(NCS )=0.000 E(NOE )=27.612 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-17806.744 grad(E)=0.826 E(BOND)=567.196 E(ANGL)=209.280 | | E(DIHE)=2233.364 E(IMPR)=44.665 E(VDW )=1691.894 E(ELEC)=-22582.559 | | E(HARM)=0.000 E(CDIH)=1.760 E(NCS )=0.000 E(NOE )=27.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-17806.872 grad(E)=0.463 E(BOND)=567.099 E(ANGL)=209.181 | | E(DIHE)=2233.370 E(IMPR)=44.473 E(VDW )=1691.540 E(ELEC)=-22581.930 | | E(HARM)=0.000 E(CDIH)=1.758 E(NCS )=0.000 E(NOE )=27.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17807.242 grad(E)=0.342 E(BOND)=567.246 E(ANGL)=209.299 | | E(DIHE)=2233.331 E(IMPR)=44.463 E(VDW )=1692.025 E(ELEC)=-22583.038 | | E(HARM)=0.000 E(CDIH)=1.771 E(NCS )=0.000 E(NOE )=27.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-17807.293 grad(E)=0.463 E(BOND)=567.368 E(ANGL)=209.390 | | E(DIHE)=2233.311 E(IMPR)=44.526 E(VDW )=1692.285 E(ELEC)=-22583.622 | | E(HARM)=0.000 E(CDIH)=1.779 E(NCS )=0.000 E(NOE )=27.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-17807.587 grad(E)=0.657 E(BOND)=567.312 E(ANGL)=209.581 | | E(DIHE)=2233.159 E(IMPR)=44.695 E(VDW )=1693.126 E(ELEC)=-22584.967 | | E(HARM)=0.000 E(CDIH)=1.787 E(NCS )=0.000 E(NOE )=27.720 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-17807.615 grad(E)=0.498 E(BOND)=567.307 E(ANGL)=209.526 | | E(DIHE)=2233.193 E(IMPR)=44.595 E(VDW )=1692.934 E(ELEC)=-22584.663 | | E(HARM)=0.000 E(CDIH)=1.785 E(NCS )=0.000 E(NOE )=27.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-17807.955 grad(E)=0.400 E(BOND)=567.021 E(ANGL)=209.585 | | E(DIHE)=2233.110 E(IMPR)=44.628 E(VDW )=1693.574 E(ELEC)=-22585.399 | | E(HARM)=0.000 E(CDIH)=1.781 E(NCS )=0.000 E(NOE )=27.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-17807.957 grad(E)=0.423 E(BOND)=567.008 E(ANGL)=209.592 | | E(DIHE)=2233.105 E(IMPR)=44.641 E(VDW )=1693.613 E(ELEC)=-22585.444 | | E(HARM)=0.000 E(CDIH)=1.781 E(NCS )=0.000 E(NOE )=27.746 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17808.295 grad(E)=0.310 E(BOND)=566.796 E(ANGL)=209.446 | | E(DIHE)=2233.142 E(IMPR)=44.577 E(VDW )=1694.039 E(ELEC)=-22585.846 | | E(HARM)=0.000 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=27.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-17808.340 grad(E)=0.417 E(BOND)=566.725 E(ANGL)=209.391 | | E(DIHE)=2233.163 E(IMPR)=44.605 E(VDW )=1694.263 E(ELEC)=-22586.055 | | E(HARM)=0.000 E(CDIH)=1.795 E(NCS )=0.000 E(NOE )=27.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-17808.660 grad(E)=0.523 E(BOND)=566.956 E(ANGL)=209.250 | | E(DIHE)=2233.252 E(IMPR)=44.575 E(VDW )=1694.810 E(ELEC)=-22587.092 | | E(HARM)=0.000 E(CDIH)=1.809 E(NCS )=0.000 E(NOE )=27.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-17808.665 grad(E)=0.465 E(BOND)=566.922 E(ANGL)=209.260 | | E(DIHE)=2233.242 E(IMPR)=44.555 E(VDW )=1694.750 E(ELEC)=-22586.980 | | E(HARM)=0.000 E(CDIH)=1.807 E(NCS )=0.000 E(NOE )=27.779 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17809.028 grad(E)=0.359 E(BOND)=567.388 E(ANGL)=209.322 | | E(DIHE)=2233.213 E(IMPR)=44.539 E(VDW )=1695.177 E(ELEC)=-22588.242 | | E(HARM)=0.000 E(CDIH)=1.802 E(NCS )=0.000 E(NOE )=27.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-17809.032 grad(E)=0.399 E(BOND)=567.458 E(ANGL)=209.337 | | E(DIHE)=2233.210 E(IMPR)=44.559 E(VDW )=1695.232 E(ELEC)=-22588.401 | | E(HARM)=0.000 E(CDIH)=1.802 E(NCS )=0.000 E(NOE )=27.771 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17809.367 grad(E)=0.364 E(BOND)=567.750 E(ANGL)=209.415 | | E(DIHE)=2233.162 E(IMPR)=44.548 E(VDW )=1695.549 E(ELEC)=-22589.314 | | E(HARM)=0.000 E(CDIH)=1.771 E(NCS )=0.000 E(NOE )=27.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-17809.387 grad(E)=0.459 E(BOND)=567.863 E(ANGL)=209.454 | | E(DIHE)=2233.148 E(IMPR)=44.584 E(VDW )=1695.647 E(ELEC)=-22589.594 | | E(HARM)=0.000 E(CDIH)=1.762 E(NCS )=0.000 E(NOE )=27.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17809.638 grad(E)=0.555 E(BOND)=568.091 E(ANGL)=209.436 | | E(DIHE)=2233.166 E(IMPR)=44.592 E(VDW )=1695.996 E(ELEC)=-22590.386 | | E(HARM)=0.000 E(CDIH)=1.748 E(NCS )=0.000 E(NOE )=27.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= -0.0001 ----------------------- | Etotal =-17809.661 grad(E)=0.420 E(BOND)=568.025 E(ANGL)=209.430 | | E(DIHE)=2233.162 E(IMPR)=44.538 E(VDW )=1695.917 E(ELEC)=-22590.209 | | E(HARM)=0.000 E(CDIH)=1.751 E(NCS )=0.000 E(NOE )=27.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17809.985 grad(E)=0.294 E(BOND)=567.937 E(ANGL)=209.211 | | E(DIHE)=2233.114 E(IMPR)=44.660 E(VDW )=1696.084 E(ELEC)=-22590.453 | | E(HARM)=0.000 E(CDIH)=1.769 E(NCS )=0.000 E(NOE )=27.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-17810.039 grad(E)=0.398 E(BOND)=567.928 E(ANGL)=209.105 | | E(DIHE)=2233.088 E(IMPR)=44.796 E(VDW )=1696.189 E(ELEC)=-22590.600 | | E(HARM)=0.000 E(CDIH)=1.781 E(NCS )=0.000 E(NOE )=27.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 653934 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-17810.351 grad(E)=0.481 E(BOND)=567.724 E(ANGL)=209.095 | | E(DIHE)=2233.096 E(IMPR)=44.810 E(VDW )=1696.493 E(ELEC)=-22590.978 | | E(HARM)=0.000 E(CDIH)=1.799 E(NCS )=0.000 E(NOE )=27.610 | | 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= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-17810.352 grad(E)=0.448 E(BOND)=567.732 E(ANGL)=209.093 | | E(DIHE)=2233.095 E(IMPR)=44.796 E(VDW )=1696.472 E(ELEC)=-22590.953 | | E(HARM)=0.000 E(CDIH)=1.797 E(NCS )=0.000 E(NOE )=27.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-17810.614 grad(E)=0.523 E(BOND)=567.591 E(ANGL)=209.318 | | E(DIHE)=2233.125 E(IMPR)=44.828 E(VDW )=1696.732 E(ELEC)=-22591.532 | | E(HARM)=0.000 E(CDIH)=1.784 E(NCS )=0.000 E(NOE )=27.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-17810.622 grad(E)=0.445 E(BOND)=567.602 E(ANGL)=209.280 | | E(DIHE)=2233.121 E(IMPR)=44.795 E(VDW )=1696.695 E(ELEC)=-22591.450 | | E(HARM)=0.000 E(CDIH)=1.786 E(NCS )=0.000 E(NOE )=27.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17810.922 grad(E)=0.359 E(BOND)=567.515 E(ANGL)=209.487 | | E(DIHE)=2233.108 E(IMPR)=44.816 E(VDW )=1696.883 E(ELEC)=-22591.984 | | E(HARM)=0.000 E(CDIH)=1.764 E(NCS )=0.000 E(NOE )=27.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-17810.926 grad(E)=0.403 E(BOND)=567.512 E(ANGL)=209.520 | | E(DIHE)=2233.107 E(IMPR)=44.839 E(VDW )=1696.909 E(ELEC)=-22592.055 | | E(HARM)=0.000 E(CDIH)=1.761 E(NCS )=0.000 E(NOE )=27.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17811.190 grad(E)=0.373 E(BOND)=567.377 E(ANGL)=209.549 | | E(DIHE)=2233.140 E(IMPR)=44.821 E(VDW )=1697.010 E(ELEC)=-22592.282 | | E(HARM)=0.000 E(CDIH)=1.761 E(NCS )=0.000 E(NOE )=27.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-17811.191 grad(E)=0.397 E(BOND)=567.371 E(ANGL)=209.553 | | E(DIHE)=2233.143 E(IMPR)=44.831 E(VDW )=1697.017 E(ELEC)=-22592.297 | | E(HARM)=0.000 E(CDIH)=1.762 E(NCS )=0.000 E(NOE )=27.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17811.489 grad(E)=0.293 E(BOND)=567.172 E(ANGL)=209.420 | | E(DIHE)=2233.240 E(IMPR)=44.770 E(VDW )=1697.035 E(ELEC)=-22592.306 | | E(HARM)=0.000 E(CDIH)=1.782 E(NCS )=0.000 E(NOE )=27.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-17811.498 grad(E)=0.342 E(BOND)=567.147 E(ANGL)=209.402 | | E(DIHE)=2233.261 E(IMPR)=44.781 E(VDW )=1697.040 E(ELEC)=-22592.308 | | E(HARM)=0.000 E(CDIH)=1.786 E(NCS )=0.000 E(NOE )=27.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-17811.798 grad(E)=0.291 E(BOND)=567.074 E(ANGL)=209.269 | | E(DIHE)=2233.252 E(IMPR)=44.801 E(VDW )=1697.078 E(ELEC)=-22592.437 | | E(HARM)=0.000 E(CDIH)=1.787 E(NCS )=0.000 E(NOE )=27.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-17811.828 grad(E)=0.391 E(BOND)=567.078 E(ANGL)=209.232 | | E(DIHE)=2233.249 E(IMPR)=44.847 E(VDW )=1697.097 E(ELEC)=-22592.492 | | E(HARM)=0.000 E(CDIH)=1.788 E(NCS )=0.000 E(NOE )=27.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.5)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.5)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.5)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.5)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.4)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.4)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.3)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.3)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 117 ========== set-i-atoms 34 LEU HN set-j-atoms 34 LEU HG R= 4.095 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.205 E(NOE)= 2.096 ========== spectrum 1 restraint 583 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.356 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.246 E(NOE)= 3.027 ========== spectrum 1 restraint 606 ========== set-i-atoms 4 VAL HB set-j-atoms 5 HIS HN R= 4.127 NOE= 0.00 (- 0.00/+ 3.92) Delta= -0.207 E(NOE)= 2.142 NOEPRI: RMS diff. = 0.022, #(violat.> 0.2)= 3 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.2)= 3 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 3.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 8 ========== set-i-atoms 99 LYS HN set-j-atoms 99 LYS HA R= 2.802 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.152 E(NOE)= 1.149 ========== spectrum 1 restraint 77 ========== set-i-atoms 47 GLU HN set-j-atoms 47 GLU HA R= 2.815 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.105 E(NOE)= 0.552 ========== spectrum 1 restraint 84 ========== set-i-atoms 90 VAL HA set-j-atoms 91 ILE HB R= 4.065 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.115 E(NOE)= 0.667 ========== spectrum 1 restraint 114 ========== set-i-atoms 65 LEU HN set-j-atoms 65 LEU HG R= 3.986 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.156 E(NOE)= 1.212 ========== spectrum 1 restraint 117 ========== set-i-atoms 34 LEU HN set-j-atoms 34 LEU HG R= 4.095 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.205 E(NOE)= 2.096 ========== spectrum 1 restraint 183 ========== set-i-atoms 34 LEU HG set-j-atoms 58 LEU HG R= 2.936 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.136 E(NOE)= 0.921 ========== spectrum 1 restraint 230 ========== set-i-atoms 39 ILE HG21 39 ILE HG22 39 ILE HG23 set-j-atoms 52 THR HB R= 4.414 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.114 E(NOE)= 0.655 ========== spectrum 1 restraint 470 ========== set-i-atoms 3 GLU HA set-j-atoms 4 VAL HN R= 2.878 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.168 E(NOE)= 1.419 ========== spectrum 1 restraint 482 ========== set-i-atoms 70 THR HB set-j-atoms 71 VAL HN R= 3.471 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.141 E(NOE)= 0.993 ========== spectrum 1 restraint 517 ========== set-i-atoms 19 ASP HN set-j-atoms 19 ASP HB2 R= 3.801 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.131 E(NOE)= 0.859 ========== spectrum 1 restraint 526 ========== set-i-atoms 78 VAL HN set-j-atoms 78 VAL HB R= 3.356 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.186 E(NOE)= 1.722 ========== spectrum 1 restraint 532 ========== set-i-atoms 73 ASP HN set-j-atoms 73 ASP HB1 R= 3.514 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.124 E(NOE)= 0.767 ========== spectrum 1 restraint 583 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.356 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.246 E(NOE)= 3.027 ========== spectrum 1 restraint 606 ========== set-i-atoms 4 VAL HB set-j-atoms 5 HIS HN R= 4.127 NOE= 0.00 (- 0.00/+ 3.92) Delta= -0.207 E(NOE)= 2.142 ========== spectrum 1 restraint 648 ========== set-i-atoms 42 TRP HE1 set-j-atoms 50 PRO HB1 R= 5.021 NOE= 0.00 (- 0.00/+ 4.85) Delta= -0.171 E(NOE)= 1.465 ========== spectrum 1 restraint 710 ========== set-i-atoms 10 ILE HB set-j-atoms 25 PHE HZ R= 3.561 NOE= 0.00 (- 0.00/+ 3.44) Delta= -0.121 E(NOE)= 0.731 NOEPRI: RMS diff. = 0.022, #(violat.> 0.1)= 16 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.1)= 16 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 16.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.220205E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.491 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.490524 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 4 C | 5 N ) 1.269 1.329 -0.060 0.892 250.000 ( 9 C | 10 N ) 1.275 1.329 -0.054 0.722 250.000 ( 65 N | 65 CA ) 1.396 1.458 -0.062 0.951 250.000 ( 78 CA | 78 C ) 1.578 1.525 0.053 0.713 250.000 ( 81 N | 81 CA ) 1.398 1.458 -0.060 0.897 250.000 ( 91 N | 91 CA ) 1.400 1.458 -0.058 0.842 250.000 ( 90 C | 91 N ) 1.269 1.329 -0.060 0.906 250.000 ( 97 N | 97 CA ) 1.407 1.458 -0.051 0.639 250.000 ( 99 N | 99 CA ) 1.405 1.458 -0.053 0.712 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 9 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.190134E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 9.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 3 N | 3 CA | 3 HA ) 102.110 108.051 -5.941 0.538 50.000 ( 4 HN | 4 N | 4 CA ) 124.452 119.237 5.216 0.414 50.000 ( 4 CA | 4 CB | 4 HB ) 102.438 108.278 -5.839 0.519 50.000 ( 3 C | 4 N | 4 HN ) 114.089 119.249 -5.160 0.406 50.000 ( 5 HE2 | 5 NE2 | 5 CE1 ) 119.732 125.190 -5.458 0.454 50.000 ( 4 C | 5 N | 5 HN ) 112.810 119.249 -6.439 0.631 50.000 ( 13 HH11| 13 NH1 | 13 HH12) 114.474 120.002 -5.527 0.465 50.000 ( 23 CE | 23 NZ | 23 HZ2 ) 114.538 109.469 5.068 0.391 50.000 ( 29 CB | 29 OG1 | 29 HG1 ) 104.105 109.500 -5.395 0.443 50.000 ( 34 HN | 34 N | 34 CA ) 113.264 119.237 -5.973 0.543 50.000 ( 34 CB | 34 CG | 34 HG ) 103.840 109.249 -5.409 0.446 50.000 ( 34 HG | 34 CG | 34 CD1 ) 113.770 108.128 5.642 0.485 50.000 ( 47 N | 47 CA | 47 HA ) 102.527 108.051 -5.524 0.465 50.000 ( 65 HN | 65 N | 65 CA ) 112.700 119.237 -6.536 0.651 50.000 ( 65 CB | 65 CG | 65 HG ) 103.622 109.249 -5.627 0.482 50.000 ( 70 N | 70 CA | 70 C ) 105.564 111.140 -5.575 2.367 250.000 ( 72 CE | 72 NZ | 72 HZ3 ) 114.905 109.469 5.435 0.450 50.000 ( 75 HH21| 75 NH2 | 75 HH22) 113.634 120.002 -6.367 0.618 50.000 ( 78 CA | 78 CB | 78 HB ) 100.118 108.278 -8.159 1.014 50.000 ( 78 HB | 78 CB | 78 CG1 ) 114.879 108.128 6.751 0.694 50.000 ( 81 HN | 81 N | 81 CA ) 112.728 119.237 -6.508 0.645 50.000 ( 80 C | 81 N | 81 HN ) 124.454 119.249 5.205 0.413 50.000 ( 89 CD2 | 89 NE2 | 89 HE2 ) 119.805 125.505 -5.700 0.495 50.000 ( 89 HE2 | 89 NE2 | 89 CE1 ) 120.031 125.190 -5.158 0.405 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 24 RMS deviation= 1.099 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.09893 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 24.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 25 CA | 25 C | 26 N | 26 CA ) 169.807 180.000 10.193 3.165 100.000 0 ( 33 CA | 33 C | 34 N | 34 CA ) 174.957 180.000 5.043 0.775 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -174.815 180.000 -5.185 0.819 100.000 0 ( 47 CA | 47 C | 48 N | 48 CA ) -174.486 180.000 -5.514 0.926 100.000 0 ( 54 CA | 54 C | 55 N | 55 CA ) -172.589 180.000 -7.411 1.673 100.000 0 ( 56 CA | 56 C | 57 N | 57 CA ) 170.611 180.000 9.389 2.685 100.000 0 ( 64 CA | 64 C | 65 N | 65 CA ) -174.020 180.000 -5.980 1.089 100.000 0 ( 69 CA | 69 C | 70 N | 70 CA ) 172.227 180.000 7.773 1.841 100.000 0 ( 88 CA | 88 C | 89 N | 89 CA ) -174.955 180.000 -5.045 0.775 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 9 RMS deviation= 1.203 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.20331 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 9.00000 (real) X-PLOR> X-PLOR> if ($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 4748 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1586 atoms have been selected out of 4748 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 161638 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3701.423 grad(E)=3.040 E(BOND)=54.039 E(ANGL)=167.801 | | E(DIHE)=446.650 E(IMPR)=44.847 E(VDW )=-390.816 E(ELEC)=-4053.106 | | E(HARM)=0.000 E(CDIH)=1.788 E(NCS )=0.000 E(NOE )=27.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4748 ASSFIL: file /u/lytle/at3g01050/valid/c168c2/refined_input/refined_3.pdb opened. CWRITE: using atom subset. X-PLOR>!write coordinates sele= (all) output =$pdb.out.file.1 end X-PLOR> X-PLOR>stop CSTACK: size= 40000 used= 4748 current= 0 HEAP: maximum use= 2454149 current use= 822672 X-PLOR: total CPU time= 886.4800 s X-PLOR: entry time at 08:09:45 12-Jan-04 X-PLOR: exit time at 08:24:33 12-Jan-04