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 09:13:05 X-PLOR>remarks Solvent refinement protocol from ARIA1.2 (Nilges and Linge), modified for XPLOR-NIH X-PLOR>remarks Site the following references: X-PLOR> X-PLOR>set message on echo on end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*====================== SET FILENAMES AND VARIABLES =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>{* type of non-bonded parameters *} X-PLOR>{* choice: "PROLSQ" "PARMALLH6" "PARALLHDG" "OPLSX" *} X-PLOR>{* The water refinement uses the OPLSX parameters *} X-PLOR> X-PLOR>evaluate ( $par_nonbonded = "OPLSX" ) EVALUATE: symbol $PAR_NONBONDED set to "OPLSX" (string) X-PLOR> X-PLOR>{* parameter file(s) *} X-PLOR>evaluate ( $par.1 = "TOPPAR:parallhdg5.3.pro" ) EVALUATE: symbol $PAR.1 set to "TOPPAR:parallhdg5.3.pro" (string) X-PLOR>evaluate ( $par.2 = "TOPPAR:parallhdg5.3.sol" ) EVALUATE: symbol $PAR.2 set to "TOPPAR:parallhdg5.3.sol" (string) X-PLOR>evaluate ( $par.3 = "" ) EVALUATE: symbol $PAR.3 set to "" (string) X-PLOR>evaluate ( $par.4 = "" ) EVALUATE: symbol $PAR.4 set to "" (string) X-PLOR>evaluate ( $par.5 = "" ) EVALUATE: symbol $PAR.5 set to "" (string) X-PLOR> X-PLOR>{* solvent topology file *} X-PLOR>evaluate ( $solvent_topology = "TOPPAR:topallhdg5.3.sol" ) EVALUATE: symbol $SOLVENT_TOPOLOGY set to "TOPPAR:topallhdg5.3.sol" (string) X-PLOR> X-PLOR>{* structure file(s) *} X-PLOR>evaluate ( $struct.1 = "STRUCTURES:1xxx.psf" ) EVALUATE: symbol $STRUCT.1 set to "STRUCTURES:1xxx.psf" (string) X-PLOR>evaluate ( $struct.2 = "" ) EVALUATE: symbol $STRUCT.2 set to "" (string) X-PLOR>evaluate ( $struct.3 = "" ) EVALUATE: symbol $STRUCT.3 set to "" (string) X-PLOR>evaluate ( $struct.4 = "" ) EVALUATE: symbol $STRUCT.4 set to "" (string) X-PLOR>evaluate ( $struct.5 = "" ) EVALUATE: symbol $STRUCT.5 set to "" (string) X-PLOR> X-PLOR>{* input coordinate file(s) *} X-PLOR>evaluate ( $pdb.in.file.1 = "INPUTCOORDINATES:analyzed_9.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_9.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_9.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_9.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_9.pd" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 583.444 COOR>REMARK E-NOE_restraints: 17.457 COOR>REMARK E-CDIH_restraints: 0.381842 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.758544E-02 COOR>REMARK RMS-CDIH_restraints: 0.226657 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 11 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:12-Jan-04 08:19:05 created by user: COOR>ATOM 1 HA GLU 1 2.886 -0.704 -1.136 1.00 0.00 COOR>ATOM 2 CB GLU 1 1.191 -0.439 -2.415 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 30.617000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -11.804000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 15.830000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -22.417000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 39.216000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -8.744000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2234(MAXA= 36000) NBOND= 2030(MAXB= 36000) NTHETA= 3141(MAXT= 36000) NGRP= 319(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1586(MAXA= 36000) NBOND= 1598(MAXB= 36000) NTHETA= 2925(MAXT= 36000) NGRP= 103(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2234(MAXA= 36000) NBOND= 2030(MAXB= 36000) NTHETA= 3141(MAXT= 36000) NGRP= 319(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 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= 1859(MAXA= 36000) NBOND= 1780(MAXB= 36000) NTHETA= 3016(MAXT= 36000) NGRP= 194(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= 2507(MAXA= 36000) NBOND= 2212(MAXB= 36000) NTHETA= 3232(MAXT= 36000) NGRP= 410(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= 1901(MAXA= 36000) NBOND= 1808(MAXB= 36000) NTHETA= 3030(MAXT= 36000) NGRP= 208(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= 2549(MAXA= 36000) NBOND= 2240(MAXB= 36000) NTHETA= 3246(MAXT= 36000) NGRP= 424(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= 1946(MAXA= 36000) NBOND= 1838(MAXB= 36000) NTHETA= 3045(MAXT= 36000) NGRP= 223(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= 2594(MAXA= 36000) NBOND= 2270(MAXB= 36000) NTHETA= 3261(MAXT= 36000) NGRP= 439(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= 2075(MAXA= 36000) NBOND= 1924(MAXB= 36000) NTHETA= 3088(MAXT= 36000) NGRP= 266(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= 2723(MAXA= 36000) NBOND= 2356(MAXB= 36000) NTHETA= 3304(MAXT= 36000) NGRP= 482(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= 2258(MAXA= 36000) NBOND= 2046(MAXB= 36000) NTHETA= 3149(MAXT= 36000) NGRP= 327(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= 2906(MAXA= 36000) NBOND= 2478(MAXB= 36000) NTHETA= 3365(MAXT= 36000) NGRP= 543(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= 2300(MAXA= 36000) NBOND= 2074(MAXB= 36000) NTHETA= 3163(MAXT= 36000) NGRP= 341(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= 2948(MAXA= 36000) NBOND= 2506(MAXB= 36000) NTHETA= 3379(MAXT= 36000) NGRP= 557(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= 2306(MAXA= 36000) NBOND= 2078(MAXB= 36000) NTHETA= 3165(MAXT= 36000) NGRP= 343(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= 2954(MAXA= 36000) NBOND= 2510(MAXB= 36000) NTHETA= 3381(MAXT= 36000) NGRP= 559(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= 2315(MAXA= 36000) NBOND= 2084(MAXB= 36000) NTHETA= 3168(MAXT= 36000) NGRP= 346(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= 2963(MAXA= 36000) NBOND= 2516(MAXB= 36000) NTHETA= 3384(MAXT= 36000) NGRP= 562(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= 2318(MAXA= 36000) NBOND= 2086(MAXB= 36000) NTHETA= 3169(MAXT= 36000) NGRP= 347(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= 2966(MAXA= 36000) NBOND= 2518(MAXB= 36000) NTHETA= 3385(MAXT= 36000) NGRP= 563(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= 2318(MAXA= 36000) NBOND= 2086(MAXB= 36000) NTHETA= 3169(MAXT= 36000) NGRP= 347(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= 2966(MAXA= 36000) NBOND= 2518(MAXB= 36000) NTHETA= 3385(MAXT= 36000) NGRP= 563(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= 2318(MAXA= 36000) NBOND= 2086(MAXB= 36000) NTHETA= 3169(MAXT= 36000) NGRP= 347(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= 2966(MAXA= 36000) NBOND= 2518(MAXB= 36000) NTHETA= 3385(MAXT= 36000) NGRP= 563(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= 2318(MAXA= 36000) NBOND= 2086(MAXB= 36000) NTHETA= 3169(MAXT= 36000) NGRP= 347(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= 2966(MAXA= 36000) NBOND= 2518(MAXB= 36000) NTHETA= 3385(MAXT= 36000) NGRP= 563(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= 2318(MAXA= 36000) NBOND= 2086(MAXB= 36000) NTHETA= 3169(MAXT= 36000) NGRP= 347(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= 2966(MAXA= 36000) NBOND= 2518(MAXB= 36000) NTHETA= 3385(MAXT= 36000) NGRP= 563(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= 2318(MAXA= 36000) NBOND= 2086(MAXB= 36000) NTHETA= 3169(MAXT= 36000) NGRP= 347(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= 2966(MAXA= 36000) NBOND= 2518(MAXB= 36000) NTHETA= 3385(MAXT= 36000) NGRP= 563(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= 2318(MAXA= 36000) NBOND= 2086(MAXB= 36000) NTHETA= 3169(MAXT= 36000) NGRP= 347(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= 2966(MAXA= 36000) NBOND= 2518(MAXB= 36000) NTHETA= 3385(MAXT= 36000) NGRP= 563(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= 2414(MAXA= 36000) NBOND= 2150(MAXB= 36000) NTHETA= 3201(MAXT= 36000) NGRP= 379(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= 3062(MAXA= 36000) NBOND= 2582(MAXB= 36000) NTHETA= 3417(MAXT= 36000) NGRP= 595(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= 2612(MAXA= 36000) NBOND= 2282(MAXB= 36000) NTHETA= 3267(MAXT= 36000) NGRP= 445(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= 3260(MAXA= 36000) NBOND= 2714(MAXB= 36000) NTHETA= 3483(MAXT= 36000) NGRP= 661(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= 2849(MAXA= 36000) NBOND= 2440(MAXB= 36000) NTHETA= 3346(MAXT= 36000) NGRP= 524(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= 3497(MAXA= 36000) NBOND= 2872(MAXB= 36000) NTHETA= 3562(MAXT= 36000) NGRP= 740(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= 3017(MAXA= 36000) NBOND= 2552(MAXB= 36000) NTHETA= 3402(MAXT= 36000) NGRP= 580(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= 3665(MAXA= 36000) NBOND= 2984(MAXB= 36000) NTHETA= 3618(MAXT= 36000) NGRP= 796(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= 3149(MAXA= 36000) NBOND= 2640(MAXB= 36000) NTHETA= 3446(MAXT= 36000) NGRP= 624(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= 3797(MAXA= 36000) NBOND= 3072(MAXB= 36000) NTHETA= 3662(MAXT= 36000) NGRP= 840(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= 3236(MAXA= 36000) NBOND= 2698(MAXB= 36000) NTHETA= 3475(MAXT= 36000) NGRP= 653(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= 3884(MAXA= 36000) NBOND= 3130(MAXB= 36000) NTHETA= 3691(MAXT= 36000) NGRP= 869(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= 3356(MAXA= 36000) NBOND= 2778(MAXB= 36000) NTHETA= 3515(MAXT= 36000) NGRP= 693(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= 4004(MAXA= 36000) NBOND= 3210(MAXB= 36000) NTHETA= 3731(MAXT= 36000) NGRP= 909(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= 3542(MAXA= 36000) NBOND= 2902(MAXB= 36000) NTHETA= 3577(MAXT= 36000) NGRP= 755(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= 4190(MAXA= 36000) NBOND= 3334(MAXB= 36000) NTHETA= 3793(MAXT= 36000) NGRP= 971(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= 3710(MAXA= 36000) NBOND= 3014(MAXB= 36000) NTHETA= 3633(MAXT= 36000) NGRP= 811(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= 4358(MAXA= 36000) NBOND= 3446(MAXB= 36000) NTHETA= 3849(MAXT= 36000) NGRP= 1027(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= 3710(MAXA= 36000) NBOND= 3014(MAXB= 36000) NTHETA= 3633(MAXT= 36000) NGRP= 811(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= 4358(MAXA= 36000) NBOND= 3446(MAXB= 36000) NTHETA= 3849(MAXT= 36000) NGRP= 1027(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= 3710(MAXA= 36000) NBOND= 3014(MAXB= 36000) NTHETA= 3633(MAXT= 36000) NGRP= 811(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= 4358(MAXA= 36000) NBOND= 3446(MAXB= 36000) NTHETA= 3849(MAXT= 36000) NGRP= 1027(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= 3710(MAXA= 36000) NBOND= 3014(MAXB= 36000) NTHETA= 3633(MAXT= 36000) NGRP= 811(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= 4358(MAXA= 36000) NBOND= 3446(MAXB= 36000) NTHETA= 3849(MAXT= 36000) NGRP= 1027(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= 3710(MAXA= 36000) NBOND= 3014(MAXB= 36000) NTHETA= 3633(MAXT= 36000) NGRP= 811(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= 4358(MAXA= 36000) NBOND= 3446(MAXB= 36000) NTHETA= 3849(MAXT= 36000) NGRP= 1027(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= 3710(MAXA= 36000) NBOND= 3014(MAXB= 36000) NTHETA= 3633(MAXT= 36000) NGRP= 811(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= 4358(MAXA= 36000) NBOND= 3446(MAXB= 36000) NTHETA= 3849(MAXT= 36000) NGRP= 1027(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= 3710(MAXA= 36000) NBOND= 3014(MAXB= 36000) NTHETA= 3633(MAXT= 36000) NGRP= 811(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= 4358(MAXA= 36000) NBOND= 3446(MAXB= 36000) NTHETA= 3849(MAXT= 36000) NGRP= 1027(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= 3785(MAXA= 36000) NBOND= 3064(MAXB= 36000) NTHETA= 3658(MAXT= 36000) NGRP= 836(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= 4433(MAXA= 36000) NBOND= 3496(MAXB= 36000) NTHETA= 3874(MAXT= 36000) NGRP= 1052(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= 3872(MAXA= 36000) NBOND= 3122(MAXB= 36000) NTHETA= 3687(MAXT= 36000) NGRP= 865(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= 4520(MAXA= 36000) NBOND= 3554(MAXB= 36000) NTHETA= 3903(MAXT= 36000) NGRP= 1081(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= 3872(MAXA= 36000) NBOND= 3122(MAXB= 36000) NTHETA= 3687(MAXT= 36000) NGRP= 865(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= 4520(MAXA= 36000) NBOND= 3554(MAXB= 36000) NTHETA= 3903(MAXT= 36000) NGRP= 1081(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= 3959(MAXA= 36000) NBOND= 3180(MAXB= 36000) NTHETA= 3716(MAXT= 36000) NGRP= 894(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= 4607(MAXA= 36000) NBOND= 3612(MAXB= 36000) NTHETA= 3932(MAXT= 36000) NGRP= 1110(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= 4169(MAXA= 36000) NBOND= 3320(MAXB= 36000) NTHETA= 3786(MAXT= 36000) NGRP= 964(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4817(MAXA= 36000) NBOND= 3752(MAXB= 36000) NTHETA= 4002(MAXT= 36000) NGRP= 1180(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= 4364(MAXA= 36000) NBOND= 3450(MAXB= 36000) NTHETA= 3851(MAXT= 36000) NGRP= 1029(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= 5012(MAXA= 36000) NBOND= 3882(MAXB= 36000) NTHETA= 4067(MAXT= 36000) NGRP= 1245(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= 4364(MAXA= 36000) NBOND= 3450(MAXB= 36000) NTHETA= 3851(MAXT= 36000) NGRP= 1029(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= 5012(MAXA= 36000) NBOND= 3882(MAXB= 36000) NTHETA= 4067(MAXT= 36000) NGRP= 1245(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= 4436(MAXA= 36000) NBOND= 3498(MAXB= 36000) NTHETA= 3875(MAXT= 36000) NGRP= 1053(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= 5084(MAXA= 36000) NBOND= 3930(MAXB= 36000) NTHETA= 4091(MAXT= 36000) NGRP= 1269(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= 4667(MAXA= 36000) NBOND= 3652(MAXB= 36000) NTHETA= 3952(MAXT= 36000) NGRP= 1130(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= 5315(MAXA= 36000) NBOND= 4084(MAXB= 36000) NTHETA= 4168(MAXT= 36000) NGRP= 1346(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4805(MAXA= 36000) NBOND= 3744(MAXB= 36000) NTHETA= 3998(MAXT= 36000) NGRP= 1176(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5453(MAXA= 36000) NBOND= 4176(MAXB= 36000) NTHETA= 4214(MAXT= 36000) NGRP= 1392(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4805(MAXA= 36000) NBOND= 3744(MAXB= 36000) NTHETA= 3998(MAXT= 36000) NGRP= 1176(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5453(MAXA= 36000) NBOND= 4176(MAXB= 36000) NTHETA= 4214(MAXT= 36000) NGRP= 1392(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4805(MAXA= 36000) NBOND= 3744(MAXB= 36000) NTHETA= 3998(MAXT= 36000) NGRP= 1176(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5453(MAXA= 36000) NBOND= 4176(MAXB= 36000) NTHETA= 4214(MAXT= 36000) NGRP= 1392(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4805(MAXA= 36000) NBOND= 3744(MAXB= 36000) NTHETA= 3998(MAXT= 36000) NGRP= 1176(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5453(MAXA= 36000) NBOND= 4176(MAXB= 36000) NTHETA= 4214(MAXT= 36000) NGRP= 1392(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4805(MAXA= 36000) NBOND= 3744(MAXB= 36000) NTHETA= 3998(MAXT= 36000) NGRP= 1176(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5453(MAXA= 36000) NBOND= 4176(MAXB= 36000) NTHETA= 4214(MAXT= 36000) NGRP= 1392(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4805(MAXA= 36000) NBOND= 3744(MAXB= 36000) NTHETA= 3998(MAXT= 36000) NGRP= 1176(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5453(MAXA= 36000) NBOND= 4176(MAXB= 36000) NTHETA= 4214(MAXT= 36000) NGRP= 1392(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4805(MAXA= 36000) NBOND= 3744(MAXB= 36000) NTHETA= 3998(MAXT= 36000) NGRP= 1176(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5453(MAXA= 36000) NBOND= 4176(MAXB= 36000) NTHETA= 4214(MAXT= 36000) NGRP= 1392(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4805(MAXA= 36000) NBOND= 3744(MAXB= 36000) NTHETA= 3998(MAXT= 36000) NGRP= 1176(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5453(MAXA= 36000) NBOND= 4176(MAXB= 36000) NTHETA= 4214(MAXT= 36000) NGRP= 1392(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4805(MAXA= 36000) NBOND= 3744(MAXB= 36000) NTHETA= 3998(MAXT= 36000) NGRP= 1176(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5453(MAXA= 36000) NBOND= 4176(MAXB= 36000) NTHETA= 4214(MAXT= 36000) NGRP= 1392(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4805(MAXA= 36000) NBOND= 3744(MAXB= 36000) NTHETA= 3998(MAXT= 36000) NGRP= 1176(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5453(MAXA= 36000) NBOND= 4176(MAXB= 36000) NTHETA= 4214(MAXT= 36000) NGRP= 1392(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4805(MAXA= 36000) NBOND= 3744(MAXB= 36000) NTHETA= 3998(MAXT= 36000) NGRP= 1176(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5453(MAXA= 36000) NBOND= 4176(MAXB= 36000) NTHETA= 4214(MAXT= 36000) NGRP= 1392(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4808(MAXA= 36000) NBOND= 3746(MAXB= 36000) NTHETA= 3999(MAXT= 36000) NGRP= 1177(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= 5456(MAXA= 36000) NBOND= 4178(MAXB= 36000) NTHETA= 4215(MAXT= 36000) NGRP= 1393(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= 4808(MAXA= 36000) NBOND= 3746(MAXB= 36000) NTHETA= 3999(MAXT= 36000) NGRP= 1177(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= 5456(MAXA= 36000) NBOND= 4178(MAXB= 36000) NTHETA= 4215(MAXT= 36000) NGRP= 1393(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= 4808(MAXA= 36000) NBOND= 3746(MAXB= 36000) NTHETA= 3999(MAXT= 36000) NGRP= 1177(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= 5456(MAXA= 36000) NBOND= 4178(MAXB= 36000) NTHETA= 4215(MAXT= 36000) NGRP= 1393(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= 4808(MAXA= 36000) NBOND= 3746(MAXB= 36000) NTHETA= 3999(MAXT= 36000) NGRP= 1177(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= 5456(MAXA= 36000) NBOND= 4178(MAXB= 36000) NTHETA= 4215(MAXT= 36000) NGRP= 1393(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= 4847(MAXA= 36000) NBOND= 3772(MAXB= 36000) NTHETA= 4012(MAXT= 36000) NGRP= 1190(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= 5495(MAXA= 36000) NBOND= 4204(MAXB= 36000) NTHETA= 4228(MAXT= 36000) NGRP= 1406(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= 4847(MAXA= 36000) NBOND= 3772(MAXB= 36000) NTHETA= 4012(MAXT= 36000) NGRP= 1190(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= 5495(MAXA= 36000) NBOND= 4204(MAXB= 36000) NTHETA= 4228(MAXT= 36000) NGRP= 1406(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= 4847(MAXA= 36000) NBOND= 3772(MAXB= 36000) NTHETA= 4012(MAXT= 36000) NGRP= 1190(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= 5495(MAXA= 36000) NBOND= 4204(MAXB= 36000) NTHETA= 4228(MAXT= 36000) NGRP= 1406(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= 4847(MAXA= 36000) NBOND= 3772(MAXB= 36000) NTHETA= 4012(MAXT= 36000) NGRP= 1190(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= 5495(MAXA= 36000) NBOND= 4204(MAXB= 36000) NTHETA= 4228(MAXT= 36000) NGRP= 1406(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= 4847(MAXA= 36000) NBOND= 3772(MAXB= 36000) NTHETA= 4012(MAXT= 36000) NGRP= 1190(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= 5495(MAXA= 36000) NBOND= 4204(MAXB= 36000) NTHETA= 4228(MAXT= 36000) NGRP= 1406(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= 4847(MAXA= 36000) NBOND= 3772(MAXB= 36000) NTHETA= 4012(MAXT= 36000) NGRP= 1190(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= 5495(MAXA= 36000) NBOND= 4204(MAXB= 36000) NTHETA= 4228(MAXT= 36000) NGRP= 1406(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= 4847(MAXA= 36000) NBOND= 3772(MAXB= 36000) NTHETA= 4012(MAXT= 36000) NGRP= 1190(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= 4847(MAXA= 36000) NBOND= 3772(MAXB= 36000) NTHETA= 4012(MAXT= 36000) NGRP= 1190(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 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 3 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN: 2 atoms have been selected out of 4847 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 4847 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -112 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -102 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 134 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -137 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -107 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -25 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 84 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 14 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -102 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 146 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -139 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 155 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -124 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 139 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -134 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 147 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -105 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -124 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 145 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -28 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -91 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 4 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -74 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 134 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -37 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -46 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -84 30 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 134 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -40 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -75 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -12 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -105 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 161 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -28 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -117 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -105 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 125 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -110 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 136 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -122 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -118 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 140 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -93 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 126 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -32 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -95 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 154 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -103 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 162 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -92 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -18 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -91 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 149 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4847 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 4847 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -106 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -104 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -110 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -109 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 131 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -103 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -122 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 135 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -117 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -104 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 116 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -114 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 125 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4847 force-constant= 1 -82 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4847 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4847 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3261 atoms have been selected out of 4847 SELRPN: 3261 atoms have been selected out of 4847 SELRPN: 3261 atoms have been selected out of 4847 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4847 SELRPN: 1586 atoms have been selected out of 4847 SELRPN: 1586 atoms have been selected out of 4847 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 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 4847 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9783 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12256 exclusions, 4145 interactions(1-4) and 8111 GB exclusions NBONDS: found 470114 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-9216.134 grad(E)=18.589 E(BOND)=418.576 E(ANGL)=90.709 | | E(DIHE)=733.492 E(IMPR)=17.920 E(VDW )=829.232 E(ELEC)=-11323.902 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-9303.940 grad(E)=17.614 E(BOND)=423.509 E(ANGL)=97.917 | | E(DIHE)=733.492 E(IMPR)=17.920 E(VDW )=820.977 E(ELEC)=-11415.593 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-9422.077 grad(E)=17.283 E(BOND)=503.173 E(ANGL)=211.908 | | E(DIHE)=733.492 E(IMPR)=17.920 E(VDW )=796.373 E(ELEC)=-11702.782 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-9572.539 grad(E)=16.579 E(BOND)=616.286 E(ANGL)=142.408 | | E(DIHE)=733.492 E(IMPR)=17.920 E(VDW )=779.731 E(ELEC)=-11880.215 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-9638.783 grad(E)=16.771 E(BOND)=830.375 E(ANGL)=98.986 | | E(DIHE)=733.492 E(IMPR)=17.920 E(VDW )=761.357 E(ELEC)=-12098.751 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9845.687 grad(E)=16.539 E(BOND)=868.245 E(ANGL)=101.483 | | E(DIHE)=733.492 E(IMPR)=17.920 E(VDW )=767.765 E(ELEC)=-12352.431 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9979.118 grad(E)=17.650 E(BOND)=1139.963 E(ANGL)=121.705 | | E(DIHE)=733.492 E(IMPR)=17.920 E(VDW )=792.009 E(ELEC)=-12802.046 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0009 ----------------------- | Etotal =-10304.019 grad(E)=19.561 E(BOND)=1039.193 E(ANGL)=180.649 | | E(DIHE)=733.492 E(IMPR)=17.920 E(VDW )=848.240 E(ELEC)=-13141.351 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-10305.191 grad(E)=19.209 E(BOND)=1038.031 E(ANGL)=166.385 | | E(DIHE)=733.492 E(IMPR)=17.920 E(VDW )=843.714 E(ELEC)=-13122.572 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-10686.574 grad(E)=17.782 E(BOND)=989.719 E(ANGL)=148.954 | | E(DIHE)=733.492 E(IMPR)=17.920 E(VDW )=889.300 E(ELEC)=-13483.797 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10688.120 grad(E)=17.989 E(BOND)=994.953 E(ANGL)=161.391 | | E(DIHE)=733.492 E(IMPR)=17.920 E(VDW )=894.251 E(ELEC)=-13507.966 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-10827.940 grad(E)=17.370 E(BOND)=750.163 E(ANGL)=148.115 | | E(DIHE)=733.492 E(IMPR)=17.920 E(VDW )=885.165 E(ELEC)=-13380.634 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-10844.739 grad(E)=16.579 E(BOND)=793.383 E(ANGL)=118.177 | | E(DIHE)=733.492 E(IMPR)=17.920 E(VDW )=886.895 E(ELEC)=-13412.445 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-10908.374 grad(E)=16.283 E(BOND)=715.105 E(ANGL)=102.709 | | E(DIHE)=733.492 E(IMPR)=17.920 E(VDW )=884.082 E(ELEC)=-13379.520 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-10926.217 grad(E)=16.541 E(BOND)=665.074 E(ANGL)=107.990 | | E(DIHE)=733.492 E(IMPR)=17.920 E(VDW )=882.054 E(ELEC)=-13350.587 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10983.081 grad(E)=16.779 E(BOND)=597.422 E(ANGL)=184.506 | | E(DIHE)=733.492 E(IMPR)=17.920 E(VDW )=866.412 E(ELEC)=-13400.671 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-10987.204 grad(E)=16.477 E(BOND)=608.160 E(ANGL)=156.421 | | E(DIHE)=733.492 E(IMPR)=17.920 E(VDW )=869.325 E(ELEC)=-13390.361 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-11072.677 grad(E)=16.391 E(BOND)=571.575 E(ANGL)=154.150 | | E(DIHE)=733.492 E(IMPR)=17.920 E(VDW )=859.701 E(ELEC)=-13427.354 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0013 ----------------------- | Etotal =-11164.020 grad(E)=17.098 E(BOND)=581.844 E(ANGL)=159.294 | | E(DIHE)=733.492 E(IMPR)=17.920 E(VDW )=846.241 E(ELEC)=-13520.650 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-11340.825 grad(E)=17.544 E(BOND)=718.739 E(ANGL)=140.349 | | E(DIHE)=733.492 E(IMPR)=17.920 E(VDW )=812.022 E(ELEC)=-13781.186 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-11340.825 grad(E)=17.547 E(BOND)=718.997 E(ANGL)=140.437 | | E(DIHE)=733.492 E(IMPR)=17.920 E(VDW )=811.998 E(ELEC)=-13781.509 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-11462.387 grad(E)=16.699 E(BOND)=950.115 E(ANGL)=118.224 | | E(DIHE)=733.492 E(IMPR)=17.920 E(VDW )=774.477 E(ELEC)=-14074.454 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-11475.951 grad(E)=16.325 E(BOND)=873.273 E(ANGL)=104.050 | | E(DIHE)=733.492 E(IMPR)=17.920 E(VDW )=781.790 E(ELEC)=-14004.314 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0004 ----------------------- | Etotal =-11517.511 grad(E)=16.191 E(BOND)=822.070 E(ANGL)=104.943 | | E(DIHE)=733.492 E(IMPR)=17.920 E(VDW )=778.584 E(ELEC)=-13992.359 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470216 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-11540.348 grad(E)=16.420 E(BOND)=775.674 E(ANGL)=115.321 | | E(DIHE)=733.492 E(IMPR)=17.920 E(VDW )=774.408 E(ELEC)=-13975.002 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-11593.674 grad(E)=16.790 E(BOND)=688.471 E(ANGL)=139.142 | | E(DIHE)=733.492 E(IMPR)=17.920 E(VDW )=777.633 E(ELEC)=-13968.171 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-11595.750 grad(E)=16.554 E(BOND)=699.615 E(ANGL)=127.825 | | E(DIHE)=733.492 E(IMPR)=17.920 E(VDW )=776.770 E(ELEC)=-13969.210 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-11672.808 grad(E)=16.458 E(BOND)=668.676 E(ANGL)=133.530 | | E(DIHE)=733.492 E(IMPR)=17.920 E(VDW )=793.074 E(ELEC)=-14037.338 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-11685.902 grad(E)=16.716 E(BOND)=672.009 E(ANGL)=147.402 | | E(DIHE)=733.492 E(IMPR)=17.920 E(VDW )=808.712 E(ELEC)=-14083.276 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-11717.310 grad(E)=17.284 E(BOND)=664.777 E(ANGL)=148.157 | | E(DIHE)=733.492 E(IMPR)=17.920 E(VDW )=821.716 E(ELEC)=-14121.209 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-11739.436 grad(E)=16.345 E(BOND)=662.798 E(ANGL)=118.510 | | E(DIHE)=733.492 E(IMPR)=17.920 E(VDW )=816.008 E(ELEC)=-14106.003 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-11787.706 grad(E)=16.193 E(BOND)=675.476 E(ANGL)=112.682 | | E(DIHE)=733.492 E(IMPR)=17.920 E(VDW )=820.532 E(ELEC)=-14165.647 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0012 ----------------------- | Etotal =-11847.742 grad(E)=16.689 E(BOND)=786.902 E(ANGL)=127.888 | | E(DIHE)=733.492 E(IMPR)=17.920 E(VDW )=843.086 E(ELEC)=-14374.869 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0002 ----------------------- | Etotal =-11851.405 grad(E)=16.425 E(BOND)=757.689 E(ANGL)=118.645 | | E(DIHE)=733.492 E(IMPR)=17.920 E(VDW )=837.974 E(ELEC)=-14334.965 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470749 intra-atom interactions --------------- cycle= 35 ------ stepsize= 0.0010 ----------------------- | Etotal =-11920.245 grad(E)=17.034 E(BOND)=892.732 E(ANGL)=150.324 | | E(DIHE)=733.492 E(IMPR)=17.920 E(VDW )=877.665 E(ELEC)=-14610.217 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0003 ----------------------- | Etotal =-11927.188 grad(E)=16.603 E(BOND)=849.862 E(ANGL)=131.168 | | E(DIHE)=733.492 E(IMPR)=17.920 E(VDW )=865.965 E(ELEC)=-14543.434 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-12025.521 grad(E)=16.317 E(BOND)=804.269 E(ANGL)=111.856 | | E(DIHE)=733.492 E(IMPR)=17.920 E(VDW )=900.487 E(ELEC)=-14611.383 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-12030.331 grad(E)=16.532 E(BOND)=801.834 E(ANGL)=117.373 | | E(DIHE)=733.492 E(IMPR)=17.920 E(VDW )=912.626 E(ELEC)=-14631.415 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0007 ----------------------- | Etotal =-12095.938 grad(E)=16.440 E(BOND)=755.281 E(ANGL)=132.812 | | E(DIHE)=733.492 E(IMPR)=17.920 E(VDW )=958.298 E(ELEC)=-14711.581 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-12099.440 grad(E)=16.282 E(BOND)=757.018 E(ANGL)=122.392 | | E(DIHE)=733.492 E(IMPR)=17.920 E(VDW )=948.566 E(ELEC)=-14696.667 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4847 X-PLOR> vector do (refx=x) (all) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (refy=y) (all) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (refz=z) (all) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1866 atoms have been selected out of 4847 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4847 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4847 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4847 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4847 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4847 SELRPN: 0 atoms have been selected out of 4847 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14541 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12256 exclusions, 4145 interactions(1-4) and 8111 GB exclusions NBONDS: found 470917 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 =-12099.440 grad(E)=16.282 E(BOND)=757.018 E(ANGL)=122.392 | | E(DIHE)=733.492 E(IMPR)=17.920 E(VDW )=948.566 E(ELEC)=-14696.667 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-12078.309 grad(E)=16.044 E(BOND)=742.373 E(ANGL)=121.541 | | E(DIHE)=733.476 E(IMPR)=55.143 E(VDW )=947.675 E(ELEC)=-14696.319 | | E(HARM)=0.000 E(CDIH)=0.375 E(NCS )=0.000 E(NOE )=17.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-12063.981 grad(E)=16.314 E(BOND)=755.407 E(ANGL)=122.299 | | E(DIHE)=733.490 E(IMPR)=55.149 E(VDW )=948.468 E(ELEC)=-14696.629 | | E(HARM)=0.000 E(CDIH)=0.381 E(NCS )=0.000 E(NOE )=17.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-12099.462 grad(E)=16.281 E(BOND)=756.999 E(ANGL)=122.391 | | E(DIHE)=733.492 E(IMPR)=17.920 E(VDW )=948.565 E(ELEC)=-14696.667 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-12063.107 grad(E)=16.330 E(BOND)=756.203 E(ANGL)=122.345 | | E(DIHE)=733.491 E(IMPR)=55.149 E(VDW )=948.517 E(ELEC)=-14696.648 | | E(HARM)=0.000 E(CDIH)=0.381 E(NCS )=0.000 E(NOE )=17.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-12099.467 grad(E)=16.281 E(BOND)=756.994 E(ANGL)=122.391 | | E(DIHE)=733.492 E(IMPR)=17.920 E(VDW )=948.564 E(ELEC)=-14696.667 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-12099.903 grad(E)=16.273 E(BOND)=756.598 E(ANGL)=122.368 | | E(DIHE)=733.492 E(IMPR)=17.919 E(VDW )=948.540 E(ELEC)=-14696.658 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-12062.889 grad(E)=16.334 E(BOND)=756.400 E(ANGL)=122.357 | | E(DIHE)=733.491 E(IMPR)=55.149 E(VDW )=948.528 E(ELEC)=-14696.653 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-12099.903 grad(E)=16.273 E(BOND)=756.598 E(ANGL)=122.368 | | E(DIHE)=733.492 E(IMPR)=17.919 E(VDW )=948.540 E(ELEC)=-14696.658 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-12062.781 grad(E)=16.336 E(BOND)=756.499 E(ANGL)=122.362 | | E(DIHE)=733.491 E(IMPR)=55.149 E(VDW )=948.534 E(ELEC)=-14696.655 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-12099.903 grad(E)=16.273 E(BOND)=756.598 E(ANGL)=122.368 | | E(DIHE)=733.492 E(IMPR)=17.919 E(VDW )=948.540 E(ELEC)=-14696.658 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-12062.727 grad(E)=16.337 E(BOND)=756.549 E(ANGL)=122.365 | | E(DIHE)=733.491 E(IMPR)=55.149 E(VDW )=948.537 E(ELEC)=-14696.656 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-12099.903 grad(E)=16.273 E(BOND)=756.598 E(ANGL)=122.368 | | E(DIHE)=733.492 E(IMPR)=17.919 E(VDW )=948.540 E(ELEC)=-14696.658 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-12062.700 grad(E)=16.338 E(BOND)=756.573 E(ANGL)=122.367 | | E(DIHE)=733.491 E(IMPR)=55.149 E(VDW )=948.539 E(ELEC)=-14696.657 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-12099.903 grad(E)=16.273 E(BOND)=756.598 E(ANGL)=122.368 | | E(DIHE)=733.492 E(IMPR)=17.919 E(VDW )=948.540 E(ELEC)=-14696.658 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-12099.917 grad(E)=16.273 E(BOND)=756.586 E(ANGL)=122.367 | | E(DIHE)=733.491 E(IMPR)=17.919 E(VDW )=948.540 E(ELEC)=-14696.657 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-12062.693 grad(E)=16.338 E(BOND)=756.579 E(ANGL)=122.367 | | E(DIHE)=733.491 E(IMPR)=55.149 E(VDW )=948.539 E(ELEC)=-14696.657 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-12099.917 grad(E)=16.273 E(BOND)=756.586 E(ANGL)=122.367 | | E(DIHE)=733.491 E(IMPR)=17.919 E(VDW )=948.540 E(ELEC)=-14696.657 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-12099.920 grad(E)=16.273 E(BOND)=756.583 E(ANGL)=122.367 | | E(DIHE)=733.491 E(IMPR)=17.919 E(VDW )=948.539 E(ELEC)=-14696.657 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-12099.922 grad(E)=16.273 E(BOND)=756.581 E(ANGL)=122.367 | | E(DIHE)=733.491 E(IMPR)=17.919 E(VDW )=948.539 E(ELEC)=-14696.657 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-12099.923 grad(E)=16.273 E(BOND)=756.580 E(ANGL)=122.367 | | E(DIHE)=733.491 E(IMPR)=17.919 E(VDW )=948.539 E(ELEC)=-14696.657 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-12099.923 grad(E)=16.273 E(BOND)=756.580 E(ANGL)=122.367 | | E(DIHE)=733.491 E(IMPR)=17.919 E(VDW )=948.539 E(ELEC)=-14696.657 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-12062.693 grad(E)=16.338 E(BOND)=756.580 E(ANGL)=122.367 | | E(DIHE)=733.491 E(IMPR)=55.149 E(VDW )=948.539 E(ELEC)=-14696.657 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-12099.923 grad(E)=16.273 E(BOND)=756.580 E(ANGL)=122.367 | | E(DIHE)=733.491 E(IMPR)=17.919 E(VDW )=948.539 E(ELEC)=-14696.657 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-12062.692 grad(E)=16.338 E(BOND)=756.580 E(ANGL)=122.367 | | E(DIHE)=733.491 E(IMPR)=55.149 E(VDW )=948.539 E(ELEC)=-14696.657 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-12099.923 grad(E)=16.273 E(BOND)=756.580 E(ANGL)=122.367 | | E(DIHE)=733.491 E(IMPR)=17.919 E(VDW )=948.539 E(ELEC)=-14696.657 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-12062.692 grad(E)=16.338 E(BOND)=756.580 E(ANGL)=122.367 | | E(DIHE)=733.491 E(IMPR)=55.149 E(VDW )=948.539 E(ELEC)=-14696.657 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-12099.923 grad(E)=16.273 E(BOND)=756.580 E(ANGL)=122.367 | | E(DIHE)=733.491 E(IMPR)=17.919 E(VDW )=948.539 E(ELEC)=-14696.657 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-12099.923 grad(E)=16.273 E(BOND)=756.580 E(ANGL)=122.367 | | E(DIHE)=733.491 E(IMPR)=17.919 E(VDW )=948.539 E(ELEC)=-14696.657 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-12099.923 grad(E)=16.273 E(BOND)=756.580 E(ANGL)=122.367 | | E(DIHE)=733.491 E(IMPR)=17.919 E(VDW )=948.539 E(ELEC)=-14696.657 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-12062.692 grad(E)=16.338 E(BOND)=756.580 E(ANGL)=122.367 | | E(DIHE)=733.491 E(IMPR)=55.149 E(VDW )=948.539 E(ELEC)=-14696.657 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-12099.923 grad(E)=16.273 E(BOND)=756.580 E(ANGL)=122.367 | | E(DIHE)=733.491 E(IMPR)=17.919 E(VDW )=948.539 E(ELEC)=-14696.657 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-12062.692 grad(E)=16.338 E(BOND)=756.580 E(ANGL)=122.367 | | E(DIHE)=733.491 E(IMPR)=55.149 E(VDW )=948.539 E(ELEC)=-14696.657 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-12099.923 grad(E)=16.273 E(BOND)=756.580 E(ANGL)=122.367 | | E(DIHE)=733.491 E(IMPR)=17.919 E(VDW )=948.539 E(ELEC)=-14696.657 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-12099.923 grad(E)=16.273 E(BOND)=756.580 E(ANGL)=122.367 | | E(DIHE)=733.491 E(IMPR)=17.919 E(VDW )=948.539 E(ELEC)=-14696.657 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-12062.692 grad(E)=16.338 E(BOND)=756.580 E(ANGL)=122.367 | | E(DIHE)=733.491 E(IMPR)=55.149 E(VDW )=948.539 E(ELEC)=-14696.657 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-12099.923 grad(E)=16.273 E(BOND)=756.580 E(ANGL)=122.367 | | E(DIHE)=733.491 E(IMPR)=17.919 E(VDW )=948.539 E(ELEC)=-14696.657 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-12099.923 grad(E)=16.273 E(BOND)=756.580 E(ANGL)=122.367 | | E(DIHE)=733.491 E(IMPR)=17.919 E(VDW )=948.539 E(ELEC)=-14696.657 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-12099.923 grad(E)=16.273 E(BOND)=756.580 E(ANGL)=122.367 | | E(DIHE)=733.491 E(IMPR)=17.919 E(VDW )=948.539 E(ELEC)=-14696.657 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-12062.692 grad(E)=16.338 E(BOND)=756.580 E(ANGL)=122.367 | | E(DIHE)=733.491 E(IMPR)=55.149 E(VDW )=948.539 E(ELEC)=-14696.657 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14541 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-12099.923 grad(E)=16.273 E(BOND)=756.580 E(ANGL)=122.367 | | E(DIHE)=733.491 E(IMPR)=17.919 E(VDW )=948.539 E(ELEC)=-14696.657 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-12078.782 grad(E)=16.035 E(BOND)=741.943 E(ANGL)=121.516 | | E(DIHE)=733.476 E(IMPR)=55.143 E(VDW )=947.648 E(ELEC)=-14696.308 | | E(HARM)=0.000 E(CDIH)=0.375 E(NCS )=0.000 E(NOE )=17.424 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-12064.461 grad(E)=16.305 E(BOND)=754.971 E(ANGL)=122.273 | | E(DIHE)=733.490 E(IMPR)=55.149 E(VDW )=948.442 E(ELEC)=-14696.619 | | E(HARM)=0.000 E(CDIH)=0.381 E(NCS )=0.000 E(NOE )=17.453 | | 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= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-12062.713 grad(E)=16.337 E(BOND)=756.561 E(ANGL)=122.366 | | E(DIHE)=733.491 E(IMPR)=55.149 E(VDW )=948.538 E(ELEC)=-14696.657 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-12062.692 grad(E)=16.338 E(BOND)=756.580 E(ANGL)=122.367 | | E(DIHE)=733.491 E(IMPR)=55.149 E(VDW )=948.539 E(ELEC)=-14696.657 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-12099.923 grad(E)=16.273 E(BOND)=756.580 E(ANGL)=122.367 | | E(DIHE)=733.491 E(IMPR)=17.919 E(VDW )=948.539 E(ELEC)=-14696.657 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-12062.692 grad(E)=16.338 E(BOND)=756.580 E(ANGL)=122.367 | | E(DIHE)=733.491 E(IMPR)=55.149 E(VDW )=948.539 E(ELEC)=-14696.657 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-12099.923 grad(E)=16.273 E(BOND)=756.580 E(ANGL)=122.367 | | E(DIHE)=733.491 E(IMPR)=17.919 E(VDW )=948.539 E(ELEC)=-14696.657 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-12062.692 grad(E)=16.338 E(BOND)=756.580 E(ANGL)=122.367 | | E(DIHE)=733.491 E(IMPR)=55.149 E(VDW )=948.539 E(ELEC)=-14696.657 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-12099.923 grad(E)=16.273 E(BOND)=756.580 E(ANGL)=122.367 | | E(DIHE)=733.491 E(IMPR)=17.919 E(VDW )=948.539 E(ELEC)=-14696.657 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-12062.692 grad(E)=16.338 E(BOND)=756.580 E(ANGL)=122.367 | | E(DIHE)=733.491 E(IMPR)=55.149 E(VDW )=948.539 E(ELEC)=-14696.657 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-12099.923 grad(E)=16.273 E(BOND)=756.580 E(ANGL)=122.367 | | E(DIHE)=733.491 E(IMPR)=17.919 E(VDW )=948.539 E(ELEC)=-14696.657 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-12062.692 grad(E)=16.338 E(BOND)=756.580 E(ANGL)=122.367 | | E(DIHE)=733.491 E(IMPR)=55.149 E(VDW )=948.539 E(ELEC)=-14696.657 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-12099.923 grad(E)=16.273 E(BOND)=756.580 E(ANGL)=122.367 | | E(DIHE)=733.491 E(IMPR)=17.919 E(VDW )=948.539 E(ELEC)=-14696.657 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-12062.692 grad(E)=16.338 E(BOND)=756.580 E(ANGL)=122.367 | | E(DIHE)=733.491 E(IMPR)=55.149 E(VDW )=948.539 E(ELEC)=-14696.657 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-12099.923 grad(E)=16.273 E(BOND)=756.580 E(ANGL)=122.367 | | E(DIHE)=733.491 E(IMPR)=17.919 E(VDW )=948.539 E(ELEC)=-14696.657 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-12062.692 grad(E)=16.338 E(BOND)=756.580 E(ANGL)=122.367 | | E(DIHE)=733.491 E(IMPR)=55.149 E(VDW )=948.539 E(ELEC)=-14696.657 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-12099.923 grad(E)=16.273 E(BOND)=756.580 E(ANGL)=122.367 | | E(DIHE)=733.491 E(IMPR)=17.919 E(VDW )=948.539 E(ELEC)=-14696.657 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-12099.923 grad(E)=16.273 E(BOND)=756.580 E(ANGL)=122.367 | | E(DIHE)=733.491 E(IMPR)=17.919 E(VDW )=948.539 E(ELEC)=-14696.657 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-12062.692 grad(E)=16.338 E(BOND)=756.580 E(ANGL)=122.367 | | E(DIHE)=733.491 E(IMPR)=55.149 E(VDW )=948.539 E(ELEC)=-14696.657 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-12099.923 grad(E)=16.273 E(BOND)=756.580 E(ANGL)=122.367 | | E(DIHE)=733.491 E(IMPR)=17.919 E(VDW )=948.539 E(ELEC)=-14696.657 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-12099.923 grad(E)=16.273 E(BOND)=756.580 E(ANGL)=122.367 | | E(DIHE)=733.491 E(IMPR)=17.919 E(VDW )=948.539 E(ELEC)=-14696.657 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-12099.923 grad(E)=16.273 E(BOND)=756.580 E(ANGL)=122.367 | | E(DIHE)=733.491 E(IMPR)=17.919 E(VDW )=948.539 E(ELEC)=-14696.657 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-12062.692 grad(E)=16.338 E(BOND)=756.580 E(ANGL)=122.367 | | E(DIHE)=733.491 E(IMPR)=55.149 E(VDW )=948.539 E(ELEC)=-14696.657 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-12099.923 grad(E)=16.273 E(BOND)=756.580 E(ANGL)=122.367 | | E(DIHE)=733.491 E(IMPR)=17.919 E(VDW )=948.539 E(ELEC)=-14696.657 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-12062.692 grad(E)=16.338 E(BOND)=756.580 E(ANGL)=122.367 | | E(DIHE)=733.491 E(IMPR)=55.149 E(VDW )=948.539 E(ELEC)=-14696.657 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4847 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4847 atoms have been selected out of 4847 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1866 atoms have been selected out of 4847 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 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= 14541 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.77027 -2.97154 16.75628 velocity [A/ps] : 0.00395 -0.00741 -0.01237 ang. mom. [amu A/ps] : -26205.13130 -3703.99350 -2747.08077 kin. ener. [Kcal/mol] : 0.06475 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.77027 -2.97154 16.75628 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)=-10700.013 E(kin)=1399.910 temperature=96.894 | | Etotal =-12099.923 grad(E)=16.273 E(BOND)=756.580 E(ANGL)=122.367 | | E(DIHE)=733.491 E(IMPR)=17.919 E(VDW )=948.539 E(ELEC)=-14696.657 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471445 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10661.593 E(kin)=1503.636 temperature=104.073 | | Etotal =-12165.229 grad(E)=15.710 E(BOND)=734.785 E(ANGL)=424.854 | | E(DIHE)=708.484 E(IMPR)=57.867 E(VDW )=712.248 E(ELEC)=-15414.049 | | E(HARM)=597.289 E(CDIH)=1.217 E(NCS )=0.000 E(NOE )=12.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10563.527 E(kin)=1449.219 temperature=100.307 | | Etotal =-12012.746 grad(E)=16.143 E(BOND)=697.295 E(ANGL)=360.377 | | E(DIHE)=718.255 E(IMPR)=53.284 E(VDW )=691.742 E(ELEC)=-15064.777 | | E(HARM)=519.809 E(CDIH)=2.244 E(NCS )=0.000 E(NOE )=9.025 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.294 E(kin)=100.059 temperature=6.926 | | Etotal =111.263 grad(E)=1.314 E(BOND)=68.664 E(ANGL)=65.324 | | E(DIHE)=7.247 E(IMPR)=7.593 E(VDW )=85.425 E(ELEC)=247.809 | | E(HARM)=236.240 E(CDIH)=1.110 E(NCS )=0.000 E(NOE )=3.416 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 471767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471799 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10926.540 E(kin)=1435.469 temperature=99.355 | | Etotal =-12362.010 grad(E)=16.547 E(BOND)=614.041 E(ANGL)=483.506 | | E(DIHE)=698.583 E(IMPR)=87.514 E(VDW )=693.478 E(ELEC)=-15582.360 | | E(HARM)=622.771 E(CDIH)=2.226 E(NCS )=0.000 E(NOE )=18.231 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10821.540 E(kin)=1489.500 temperature=103.095 | | Etotal =-12311.040 grad(E)=15.438 E(BOND)=663.779 E(ANGL)=433.882 | | E(DIHE)=704.089 E(IMPR)=78.305 E(VDW )=716.052 E(ELEC)=-15554.937 | | E(HARM)=632.888 E(CDIH)=2.545 E(NCS )=0.000 E(NOE )=12.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.896 E(kin)=72.029 temperature=4.985 | | Etotal =82.534 grad(E)=1.211 E(BOND)=63.822 E(ANGL)=31.196 | | E(DIHE)=3.416 E(IMPR)=6.717 E(VDW )=13.969 E(ELEC)=77.566 | | E(HARM)=18.706 E(CDIH)=0.911 E(NCS )=0.000 E(NOE )=2.332 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10692.534 E(kin)=1469.360 temperature=101.701 | | Etotal =-12161.893 grad(E)=15.790 E(BOND)=680.537 E(ANGL)=397.130 | | E(DIHE)=711.172 E(IMPR)=65.795 E(VDW )=703.897 E(ELEC)=-15309.857 | | E(HARM)=576.348 E(CDIH)=2.394 E(NCS )=0.000 E(NOE )=10.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=142.344 E(kin)=89.474 temperature=6.193 | | Etotal =178.439 grad(E)=1.312 E(BOND)=68.373 E(ANGL)=63.015 | | E(DIHE)=9.070 E(IMPR)=14.418 E(VDW )=62.402 E(ELEC)=306.231 | | E(HARM)=176.851 E(CDIH)=1.027 E(NCS )=0.000 E(NOE )=3.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471472 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10986.908 E(kin)=1500.984 temperature=103.890 | | Etotal =-12487.892 grad(E)=14.415 E(BOND)=662.482 E(ANGL)=363.780 | | E(DIHE)=704.611 E(IMPR)=71.359 E(VDW )=714.659 E(ELEC)=-15598.923 | | E(HARM)=583.756 E(CDIH)=2.463 E(NCS )=0.000 E(NOE )=7.922 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10975.614 E(kin)=1454.727 temperature=100.688 | | Etotal =-12430.340 grad(E)=15.016 E(BOND)=643.113 E(ANGL)=419.934 | | E(DIHE)=698.953 E(IMPR)=79.810 E(VDW )=692.189 E(ELEC)=-15563.067 | | E(HARM)=584.192 E(CDIH)=3.054 E(NCS )=0.000 E(NOE )=11.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.033 E(kin)=53.502 temperature=3.703 | | Etotal =52.649 grad(E)=0.942 E(BOND)=51.614 E(ANGL)=30.236 | | E(DIHE)=3.109 E(IMPR)=7.086 E(VDW )=15.560 E(ELEC)=36.923 | | E(HARM)=14.612 E(CDIH)=0.812 E(NCS )=0.000 E(NOE )=2.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10786.894 E(kin)=1464.482 temperature=101.363 | | Etotal =-12251.376 grad(E)=15.532 E(BOND)=668.062 E(ANGL)=404.731 | | E(DIHE)=707.099 E(IMPR)=70.466 E(VDW )=699.994 E(ELEC)=-15394.261 | | E(HARM)=578.963 E(CDIH)=2.614 E(NCS )=0.000 E(NOE )=10.954 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=177.303 E(kin)=79.617 temperature=5.511 | | Etotal =195.359 grad(E)=1.256 E(BOND)=65.694 E(ANGL)=55.386 | | E(DIHE)=9.552 E(IMPR)=14.106 E(VDW )=52.030 E(ELEC)=277.886 | | E(HARM)=144.692 E(CDIH)=1.010 E(NCS )=0.000 E(NOE )=3.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471650 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11092.460 E(kin)=1407.501 temperature=97.419 | | Etotal =-12499.961 grad(E)=15.078 E(BOND)=705.077 E(ANGL)=388.429 | | E(DIHE)=716.890 E(IMPR)=63.423 E(VDW )=681.583 E(ELEC)=-15633.517 | | E(HARM)=567.718 E(CDIH)=1.692 E(NCS )=0.000 E(NOE )=8.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11045.330 E(kin)=1462.038 temperature=101.194 | | Etotal =-12507.368 grad(E)=14.759 E(BOND)=638.841 E(ANGL)=378.222 | | E(DIHE)=706.469 E(IMPR)=71.009 E(VDW )=695.506 E(ELEC)=-15580.608 | | E(HARM)=570.709 E(CDIH)=3.060 E(NCS )=0.000 E(NOE )=9.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.317 E(kin)=45.166 temperature=3.126 | | Etotal =48.999 grad(E)=0.754 E(BOND)=51.933 E(ANGL)=17.879 | | E(DIHE)=5.596 E(IMPR)=4.178 E(VDW )=16.134 E(ELEC)=32.209 | | E(HARM)=9.077 E(CDIH)=1.117 E(NCS )=0.000 E(NOE )=1.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10851.503 E(kin)=1463.871 temperature=101.321 | | Etotal =-12315.374 grad(E)=15.339 E(BOND)=660.757 E(ANGL)=398.104 | | E(DIHE)=706.942 E(IMPR)=70.602 E(VDW )=698.872 E(ELEC)=-15440.847 | | E(HARM)=576.899 E(CDIH)=2.726 E(NCS )=0.000 E(NOE )=10.572 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=190.491 E(kin)=72.562 temperature=5.022 | | Etotal =203.743 grad(E)=1.199 E(BOND)=63.806 E(ANGL)=50.124 | | E(DIHE)=8.737 E(IMPR)=12.396 E(VDW )=45.817 E(ELEC)=254.334 | | E(HARM)=125.440 E(CDIH)=1.055 E(NCS )=0.000 E(NOE )=2.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.77058 -2.97109 16.75755 velocity [A/ps] : 0.03233 -0.02194 0.01448 ang. mom. [amu A/ps] : -94564.38499 100442.69163 8839.80822 kin. ener. [Kcal/mol] : 0.50273 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: 4847 atoms have been selected out of 4847 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4847 atoms have been selected out of 4847 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1866 atoms have been selected out of 4847 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 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= 14541 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.77058 -2.97109 16.75755 velocity [A/ps] : 0.03462 0.00274 0.02355 ang. mom. [amu A/ps] : -88478.11316 59732.80204 37341.30030 kin. ener. [Kcal/mol] : 0.50985 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.77058 -2.97109 16.75755 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)=-10167.266 E(kin)=2900.413 temperature=200.750 | | Etotal =-13067.679 grad(E)=14.908 E(BOND)=705.077 E(ANGL)=388.429 | | E(DIHE)=716.890 E(IMPR)=63.423 E(VDW )=681.583 E(ELEC)=-15633.517 | | E(HARM)=0.000 E(CDIH)=1.692 E(NCS )=0.000 E(NOE )=8.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472161 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8340.202 E(kin)=2754.395 temperature=190.644 | | Etotal =-11094.597 grad(E)=23.263 E(BOND)=1222.552 E(ANGL)=808.168 | | E(DIHE)=695.047 E(IMPR)=85.847 E(VDW )=583.886 E(ELEC)=-15444.347 | | E(HARM)=939.852 E(CDIH)=2.264 E(NCS )=0.000 E(NOE )=12.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9057.227 E(kin)=2592.799 temperature=179.459 | | Etotal =-11650.026 grad(E)=21.124 E(BOND)=1022.237 E(ANGL)=691.174 | | E(DIHE)=702.313 E(IMPR)=77.790 E(VDW )=676.845 E(ELEC)=-15599.025 | | E(HARM)=763.250 E(CDIH)=3.833 E(NCS )=0.000 E(NOE )=11.556 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=593.200 E(kin)=192.141 temperature=13.299 | | Etotal =499.835 grad(E)=1.995 E(BOND)=119.177 E(ANGL)=101.528 | | E(DIHE)=6.555 E(IMPR)=5.474 E(VDW )=48.615 E(ELEC)=70.139 | | E(HARM)=350.776 E(CDIH)=1.950 E(NCS )=0.000 E(NOE )=2.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472538 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8436.658 E(kin)=2798.145 temperature=193.672 | | Etotal =-11234.803 grad(E)=24.121 E(BOND)=1045.960 E(ANGL)=856.035 | | E(DIHE)=691.193 E(IMPR)=94.667 E(VDW )=696.398 E(ELEC)=-15599.052 | | E(HARM)=950.782 E(CDIH)=1.541 E(NCS )=0.000 E(NOE )=27.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8377.461 E(kin)=2909.608 temperature=201.387 | | Etotal =-11287.069 grad(E)=22.487 E(BOND)=1091.378 E(ANGL)=790.631 | | E(DIHE)=693.053 E(IMPR)=88.788 E(VDW )=641.115 E(ELEC)=-15538.953 | | E(HARM)=930.587 E(CDIH)=3.257 E(NCS )=0.000 E(NOE )=13.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.603 E(kin)=133.574 temperature=9.245 | | Etotal =132.899 grad(E)=1.409 E(BOND)=85.021 E(ANGL)=65.746 | | E(DIHE)=1.345 E(IMPR)=2.460 E(VDW )=33.830 E(ELEC)=79.538 | | E(HARM)=26.401 E(CDIH)=1.300 E(NCS )=0.000 E(NOE )=4.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8717.344 E(kin)=2751.203 temperature=190.423 | | Etotal =-11468.547 grad(E)=21.806 E(BOND)=1056.807 E(ANGL)=740.903 | | E(DIHE)=697.683 E(IMPR)=83.289 E(VDW )=658.980 E(ELEC)=-15568.989 | | E(HARM)=846.918 E(CDIH)=3.545 E(NCS )=0.000 E(NOE )=12.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=540.494 E(kin)=229.068 temperature=15.855 | | Etotal =408.268 grad(E)=1.857 E(BOND)=109.138 E(ANGL)=98.935 | | E(DIHE)=6.620 E(IMPR)=6.946 E(VDW )=45.532 E(ELEC)=80.778 | | E(HARM)=262.433 E(CDIH)=1.682 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 | ------------------------------------------------------------------------------- NBONDS: found 472449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472249 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8393.712 E(kin)=2970.669 temperature=205.613 | | Etotal =-11364.381 grad(E)=21.828 E(BOND)=1083.959 E(ANGL)=697.132 | | E(DIHE)=716.847 E(IMPR)=77.165 E(VDW )=663.832 E(ELEC)=-15503.159 | | E(HARM)=883.643 E(CDIH)=4.780 E(NCS )=0.000 E(NOE )=11.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8418.996 E(kin)=2885.489 temperature=199.717 | | Etotal =-11304.485 grad(E)=22.332 E(BOND)=1089.474 E(ANGL)=770.018 | | E(DIHE)=704.290 E(IMPR)=84.413 E(VDW )=702.714 E(ELEC)=-15560.346 | | E(HARM)=885.967 E(CDIH)=3.420 E(NCS )=0.000 E(NOE )=15.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.136 E(kin)=105.934 temperature=7.332 | | Etotal =102.338 grad(E)=1.040 E(BOND)=81.360 E(ANGL)=50.774 | | E(DIHE)=8.019 E(IMPR)=6.712 E(VDW )=31.288 E(ELEC)=73.488 | | E(HARM)=32.010 E(CDIH)=1.203 E(NCS )=0.000 E(NOE )=5.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8617.895 E(kin)=2795.965 temperature=193.521 | | Etotal =-11413.860 grad(E)=21.981 E(BOND)=1067.696 E(ANGL)=750.608 | | E(DIHE)=699.885 E(IMPR)=83.663 E(VDW )=673.558 E(ELEC)=-15566.108 | | E(HARM)=859.935 E(CDIH)=3.503 E(NCS )=0.000 E(NOE )=13.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=463.326 E(kin)=206.711 temperature=14.307 | | Etotal =347.267 grad(E)=1.650 E(BOND)=101.903 E(ANGL)=87.024 | | E(DIHE)=7.769 E(IMPR)=6.889 E(VDW )=46.189 E(ELEC)=78.529 | | E(HARM)=215.857 E(CDIH)=1.540 E(NCS )=0.000 E(NOE )=4.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471961 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8483.289 E(kin)=2833.364 temperature=196.109 | | Etotal =-11316.653 grad(E)=22.654 E(BOND)=1178.841 E(ANGL)=679.111 | | E(DIHE)=719.147 E(IMPR)=63.785 E(VDW )=729.997 E(ELEC)=-15498.832 | | E(HARM)=796.419 E(CDIH)=2.601 E(NCS )=0.000 E(NOE )=12.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8453.132 E(kin)=2903.273 temperature=200.948 | | Etotal =-11356.406 grad(E)=22.265 E(BOND)=1087.196 E(ANGL)=736.074 | | E(DIHE)=718.662 E(IMPR)=73.333 E(VDW )=657.852 E(ELEC)=-15523.856 | | E(HARM)=880.872 E(CDIH)=2.882 E(NCS )=0.000 E(NOE )=10.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.065 E(kin)=78.901 temperature=5.461 | | Etotal =74.014 grad(E)=0.654 E(BOND)=63.597 E(ANGL)=37.482 | | E(DIHE)=1.834 E(IMPR)=4.029 E(VDW )=22.469 E(ELEC)=27.225 | | E(HARM)=39.455 E(CDIH)=0.994 E(NCS )=0.000 E(NOE )=1.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8576.704 E(kin)=2822.792 temperature=195.378 | | Etotal =-11399.496 grad(E)=22.052 E(BOND)=1072.571 E(ANGL)=746.974 | | E(DIHE)=704.579 E(IMPR)=81.081 E(VDW )=669.632 E(ELEC)=-15555.545 | | E(HARM)=865.169 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=12.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=407.681 E(kin)=189.109 temperature=13.089 | | Etotal =304.030 grad(E)=1.471 E(BOND)=94.184 E(ANGL)=77.915 | | E(DIHE)=10.593 E(IMPR)=7.725 E(VDW )=42.102 E(ELEC)=71.730 | | E(HARM)=188.194 E(CDIH)=1.449 E(NCS )=0.000 E(NOE )=4.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.77065 -2.97306 16.75675 velocity [A/ps] : 0.03075 0.06653 -0.01719 ang. mom. [amu A/ps] :-233847.71774 -66542.19012-105090.05697 kin. ener. [Kcal/mol] : 1.64134 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: 4847 atoms have been selected out of 4847 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4847 atoms have been selected out of 4847 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1866 atoms have been selected out of 4847 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 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= 14541 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.77065 -2.97306 16.75675 velocity [A/ps] : -0.02464 0.02195 -0.02219 ang. mom. [amu A/ps] : -39185.18900 19321.92662 83574.70822 kin. ener. [Kcal/mol] : 0.45798 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.77065 -2.97306 16.75675 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)=-7740.136 E(kin)=4372.936 temperature=302.670 | | Etotal =-12113.072 grad(E)=22.246 E(BOND)=1178.841 E(ANGL)=679.111 | | E(DIHE)=719.147 E(IMPR)=63.785 E(VDW )=729.997 E(ELEC)=-15498.832 | | E(HARM)=0.000 E(CDIH)=2.601 E(NCS )=0.000 E(NOE )=12.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472497 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5531.732 E(kin)=4107.640 temperature=284.308 | | Etotal =-9639.372 grad(E)=29.705 E(BOND)=1771.062 E(ANGL)=1154.184 | | E(DIHE)=700.586 E(IMPR)=95.045 E(VDW )=618.842 E(ELEC)=-15326.227 | | E(HARM)=1322.857 E(CDIH)=9.140 E(NCS )=0.000 E(NOE )=15.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6438.183 E(kin)=3971.390 temperature=274.877 | | Etotal =-10409.574 grad(E)=27.315 E(BOND)=1507.241 E(ANGL)=1001.945 | | E(DIHE)=707.472 E(IMPR)=81.732 E(VDW )=698.724 E(ELEC)=-15453.893 | | E(HARM)=1028.536 E(CDIH)=4.255 E(NCS )=0.000 E(NOE )=14.415 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=734.535 E(kin)=210.025 temperature=14.537 | | Etotal =641.131 grad(E)=1.794 E(BOND)=132.782 E(ANGL)=112.631 | | E(DIHE)=5.828 E(IMPR)=7.322 E(VDW )=59.593 E(ELEC)=88.820 | | E(HARM)=460.819 E(CDIH)=1.642 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 472680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472510 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5605.100 E(kin)=4292.012 temperature=297.069 | | Etotal =-9897.112 grad(E)=30.008 E(BOND)=1572.373 E(ANGL)=1194.547 | | E(DIHE)=691.432 E(IMPR)=92.154 E(VDW )=771.548 E(ELEC)=-15470.732 | | E(HARM)=1221.689 E(CDIH)=4.592 E(NCS )=0.000 E(NOE )=25.285 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5549.044 E(kin)=4352.217 temperature=301.236 | | Etotal =-9901.261 grad(E)=28.784 E(BOND)=1620.066 E(ANGL)=1126.612 | | E(DIHE)=696.332 E(IMPR)=95.092 E(VDW )=694.524 E(ELEC)=-15349.603 | | E(HARM)=1194.447 E(CDIH)=5.827 E(NCS )=0.000 E(NOE )=15.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.044 E(kin)=102.845 temperature=7.118 | | Etotal =107.928 grad(E)=0.947 E(BOND)=70.864 E(ANGL)=66.543 | | E(DIHE)=2.088 E(IMPR)=2.128 E(VDW )=45.896 E(ELEC)=80.645 | | E(HARM)=30.599 E(CDIH)=1.945 E(NCS )=0.000 E(NOE )=3.922 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5993.614 E(kin)=4161.803 temperature=288.056 | | Etotal =-10155.417 grad(E)=28.049 E(BOND)=1563.654 E(ANGL)=1064.279 | | E(DIHE)=701.902 E(IMPR)=88.412 E(VDW )=696.624 E(ELEC)=-15401.748 | | E(HARM)=1111.491 E(CDIH)=5.041 E(NCS )=0.000 E(NOE )=14.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=684.262 E(kin)=252.192 temperature=17.455 | | Etotal =525.304 grad(E)=1.612 E(BOND)=120.452 E(ANGL)=111.545 | | E(DIHE)=7.084 E(IMPR)=8.584 E(VDW )=53.228 E(ELEC)=99.576 | | E(HARM)=336.937 E(CDIH)=1.964 E(NCS )=0.000 E(NOE )=2.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5621.888 E(kin)=4351.803 temperature=301.207 | | Etotal =-9973.690 grad(E)=27.999 E(BOND)=1569.981 E(ANGL)=1093.091 | | E(DIHE)=701.486 E(IMPR)=88.300 E(VDW )=706.217 E(ELEC)=-15343.338 | | E(HARM)=1189.425 E(CDIH)=7.593 E(NCS )=0.000 E(NOE )=13.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5635.807 E(kin)=4336.868 temperature=300.173 | | Etotal =-9972.675 grad(E)=28.534 E(BOND)=1599.174 E(ANGL)=1100.428 | | E(DIHE)=694.707 E(IMPR)=89.133 E(VDW )=729.579 E(ELEC)=-15418.342 | | E(HARM)=1210.978 E(CDIH)=4.951 E(NCS )=0.000 E(NOE )=16.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.670 E(kin)=107.220 temperature=7.421 | | Etotal =105.648 grad(E)=1.057 E(BOND)=78.058 E(ANGL)=57.151 | | E(DIHE)=3.953 E(IMPR)=1.913 E(VDW )=19.986 E(ELEC)=47.403 | | E(HARM)=22.555 E(CDIH)=2.073 E(NCS )=0.000 E(NOE )=4.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5874.345 E(kin)=4220.158 temperature=292.095 | | Etotal =-10094.503 grad(E)=28.211 E(BOND)=1575.494 E(ANGL)=1076.328 | | E(DIHE)=699.504 E(IMPR)=88.652 E(VDW )=707.609 E(ELEC)=-15407.279 | | E(HARM)=1144.654 E(CDIH)=5.011 E(NCS )=0.000 E(NOE )=15.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=583.665 E(kin)=230.311 temperature=15.941 | | Etotal =441.706 grad(E)=1.469 E(BOND)=109.471 E(ANGL)=98.357 | | E(DIHE)=7.083 E(IMPR)=7.104 E(VDW )=47.574 E(ELEC)=86.142 | | E(HARM)=279.381 E(CDIH)=2.001 E(NCS )=0.000 E(NOE )=3.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472349 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5689.959 E(kin)=4323.244 temperature=299.231 | | Etotal =-10013.203 grad(E)=28.435 E(BOND)=1720.017 E(ANGL)=998.737 | | E(DIHE)=712.648 E(IMPR)=84.818 E(VDW )=721.476 E(ELEC)=-15362.902 | | E(HARM)=1091.153 E(CDIH)=5.386 E(NCS )=0.000 E(NOE )=15.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5641.824 E(kin)=4347.213 temperature=300.889 | | Etotal =-9989.037 grad(E)=28.574 E(BOND)=1609.484 E(ANGL)=1097.890 | | E(DIHE)=705.550 E(IMPR)=89.263 E(VDW )=682.180 E(ELEC)=-15371.113 | | E(HARM)=1175.491 E(CDIH)=5.700 E(NCS )=0.000 E(NOE )=16.518 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.961 E(kin)=65.377 temperature=4.525 | | Etotal =69.100 grad(E)=0.597 E(BOND)=58.217 E(ANGL)=45.902 | | E(DIHE)=3.554 E(IMPR)=3.259 E(VDW )=16.390 E(ELEC)=40.256 | | E(HARM)=49.143 E(CDIH)=1.674 E(NCS )=0.000 E(NOE )=2.514 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5816.215 E(kin)=4251.922 temperature=294.294 | | Etotal =-10068.137 grad(E)=28.302 E(BOND)=1583.991 E(ANGL)=1081.719 | | E(DIHE)=701.015 E(IMPR)=88.805 E(VDW )=701.252 E(ELEC)=-15398.238 | | E(HARM)=1152.363 E(CDIH)=5.183 E(NCS )=0.000 E(NOE )=15.773 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=515.538 E(kin)=209.470 temperature=14.498 | | Etotal =386.791 grad(E)=1.316 E(BOND)=100.259 E(ANGL)=88.710 | | E(DIHE)=6.902 E(IMPR)=6.370 E(VDW )=43.427 E(ELEC)=78.840 | | E(HARM)=243.562 E(CDIH)=1.948 E(NCS )=0.000 E(NOE )=3.523 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.77356 -2.97244 16.75769 velocity [A/ps] : 0.01489 0.03982 0.01063 ang. mom. [amu A/ps] : -86455.77746-181384.94049 17735.29031 kin. ener. [Kcal/mol] : 0.55617 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: 4847 atoms have been selected out of 4847 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4847 atoms have been selected out of 4847 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1866 atoms have been selected out of 4847 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 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= 14541 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.77356 -2.97244 16.75769 velocity [A/ps] : 0.02266 0.00718 0.04124 ang. mom. [amu A/ps] : 220297.65588 194395.55008 152105.98074 kin. ener. [Kcal/mol] : 0.65632 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.77356 -2.97244 16.75769 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)=-5355.937 E(kin)=5748.420 temperature=397.873 | | Etotal =-11104.356 grad(E)=27.944 E(BOND)=1720.017 E(ANGL)=998.737 | | E(DIHE)=712.648 E(IMPR)=84.818 E(VDW )=721.476 E(ELEC)=-15362.902 | | E(HARM)=0.000 E(CDIH)=5.386 E(NCS )=0.000 E(NOE )=15.464 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 472835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473239 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2670.439 E(kin)=5593.066 temperature=387.120 | | Etotal =-8263.505 grad(E)=34.350 E(BOND)=2187.573 E(ANGL)=1521.041 | | E(DIHE)=689.276 E(IMPR)=113.349 E(VDW )=576.414 E(ELEC)=-15054.415 | | E(HARM)=1674.372 E(CDIH)=7.093 E(NCS )=0.000 E(NOE )=21.793 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3814.579 E(kin)=5337.629 temperature=369.440 | | Etotal =-9152.208 grad(E)=32.030 E(BOND)=1966.537 E(ANGL)=1359.672 | | E(DIHE)=698.807 E(IMPR)=102.077 E(VDW )=674.828 E(ELEC)=-15252.595 | | E(HARM)=1271.834 E(CDIH)=6.052 E(NCS )=0.000 E(NOE )=20.581 | | 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 50 steps ----------------------- | E(kin)+E(total)=890.006 E(kin)=211.843 temperature=14.663 | | Etotal =786.807 grad(E)=1.567 E(BOND)=146.691 E(ANGL)=111.246 | | E(DIHE)=8.057 E(IMPR)=7.376 E(VDW )=67.333 E(ELEC)=92.751 | | E(HARM)=583.458 E(CDIH)=2.242 E(NCS )=0.000 E(NOE )=3.553 | | 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 473386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473142 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2748.187 E(kin)=5716.581 temperature=395.669 | | Etotal =-8464.768 grad(E)=34.846 E(BOND)=2118.037 E(ANGL)=1557.813 | | E(DIHE)=680.171 E(IMPR)=109.399 E(VDW )=741.502 E(ELEC)=-15197.488 | | E(HARM)=1490.056 E(CDIH)=6.708 E(NCS )=0.000 E(NOE )=29.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2686.696 E(kin)=5798.246 temperature=401.322 | | Etotal =-8484.942 grad(E)=33.657 E(BOND)=2119.752 E(ANGL)=1498.080 | | E(DIHE)=685.242 E(IMPR)=111.224 E(VDW )=648.758 E(ELEC)=-15101.847 | | E(HARM)=1528.173 E(CDIH)=7.290 E(NCS )=0.000 E(NOE )=18.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.811 E(kin)=113.529 temperature=7.858 | | Etotal =117.239 grad(E)=1.067 E(BOND)=64.827 E(ANGL)=65.318 | | E(DIHE)=5.432 E(IMPR)=3.411 E(VDW )=60.316 E(ELEC)=49.361 | | E(HARM)=41.166 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=4.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3250.637 E(kin)=5567.937 temperature=385.381 | | Etotal =-8818.575 grad(E)=32.844 E(BOND)=2043.144 E(ANGL)=1428.876 | | E(DIHE)=692.025 E(IMPR)=106.650 E(VDW )=661.793 E(ELEC)=-15177.221 | | E(HARM)=1400.003 E(CDIH)=6.671 E(NCS )=0.000 E(NOE )=19.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=845.204 E(kin)=286.226 temperature=19.811 | | Etotal =654.000 grad(E)=1.568 E(BOND)=136.854 E(ANGL)=114.500 | | E(DIHE)=9.655 E(IMPR)=7.344 E(VDW )=65.236 E(ELEC)=105.834 | | E(HARM)=432.997 E(CDIH)=2.275 E(NCS )=0.000 E(NOE )=4.039 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 472882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472338 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2763.308 E(kin)=5718.741 temperature=395.819 | | Etotal =-8482.050 grad(E)=33.646 E(BOND)=2138.604 E(ANGL)=1516.559 | | E(DIHE)=696.997 E(IMPR)=105.942 E(VDW )=659.638 E(ELEC)=-15087.330 | | E(HARM)=1456.228 E(CDIH)=9.428 E(NCS )=0.000 E(NOE )=21.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2776.642 E(kin)=5778.267 temperature=399.939 | | Etotal =-8554.909 grad(E)=33.526 E(BOND)=2105.280 E(ANGL)=1481.116 | | E(DIHE)=691.345 E(IMPR)=102.248 E(VDW )=682.449 E(ELEC)=-15125.579 | | E(HARM)=1480.357 E(CDIH)=7.317 E(NCS )=0.000 E(NOE )=20.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.936 E(kin)=75.926 temperature=5.255 | | Etotal =75.748 grad(E)=0.589 E(BOND)=58.127 E(ANGL)=55.932 | | E(DIHE)=9.137 E(IMPR)=3.374 E(VDW )=49.353 E(ELEC)=80.569 | | E(HARM)=43.539 E(CDIH)=1.852 E(NCS )=0.000 E(NOE )=3.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3092.639 E(kin)=5638.047 temperature=390.234 | | Etotal =-8730.686 grad(E)=33.071 E(BOND)=2063.856 E(ANGL)=1446.289 | | E(DIHE)=691.798 E(IMPR)=105.183 E(VDW )=668.678 E(ELEC)=-15160.007 | | E(HARM)=1426.788 E(CDIH)=6.886 E(NCS )=0.000 E(NOE )=19.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=725.452 E(kin)=257.622 temperature=17.831 | | Etotal =550.005 grad(E)=1.363 E(BOND)=120.292 E(ANGL)=101.929 | | E(DIHE)=9.491 E(IMPR)=6.638 E(VDW )=61.187 E(ELEC)=101.112 | | E(HARM)=356.452 E(CDIH)=2.165 E(NCS )=0.000 E(NOE )=3.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472655 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2826.731 E(kin)=5935.654 temperature=410.832 | | Etotal =-8762.385 grad(E)=32.378 E(BOND)=2077.886 E(ANGL)=1366.052 | | E(DIHE)=713.332 E(IMPR)=87.069 E(VDW )=734.632 E(ELEC)=-15167.580 | | E(HARM)=1404.478 E(CDIH)=4.019 E(NCS )=0.000 E(NOE )=17.726 | | 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)=-2724.944 E(kin)=5795.185 temperature=401.110 | | Etotal =-8520.128 grad(E)=33.611 E(BOND)=2124.470 E(ANGL)=1468.168 | | E(DIHE)=704.589 E(IMPR)=98.209 E(VDW )=685.906 E(ELEC)=-15119.754 | | E(HARM)=1489.742 E(CDIH)=8.482 E(NCS )=0.000 E(NOE )=20.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.421 E(kin)=80.180 temperature=5.550 | | Etotal =98.558 grad(E)=0.586 E(BOND)=55.474 E(ANGL)=48.118 | | E(DIHE)=3.981 E(IMPR)=4.705 E(VDW )=26.905 E(ELEC)=27.182 | | E(HARM)=38.830 E(CDIH)=2.861 E(NCS )=0.000 E(NOE )=1.638 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3000.715 E(kin)=5677.332 temperature=392.953 | | Etotal =-8678.047 grad(E)=33.206 E(BOND)=2079.010 E(ANGL)=1451.759 | | E(DIHE)=694.996 E(IMPR)=103.440 E(VDW )=672.985 E(ELEC)=-15149.944 | | E(HARM)=1442.526 E(CDIH)=7.285 E(NCS )=0.000 E(NOE )=19.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=648.451 E(kin)=236.673 temperature=16.381 | | Etotal =487.463 grad(E)=1.239 E(BOND)=110.955 E(ANGL)=91.982 | | E(DIHE)=10.109 E(IMPR)=6.907 E(VDW )=55.177 E(ELEC)=90.312 | | E(HARM)=310.505 E(CDIH)=2.457 E(NCS )=0.000 E(NOE )=3.437 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.77788 -2.97228 16.75534 velocity [A/ps] : 0.04653 0.03007 0.01293 ang. mom. [amu A/ps] : 77442.98818 235217.05023 2141.85294 kin. ener. [Kcal/mol] : 0.93727 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: 4847 atoms have been selected out of 4847 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4847 atoms have been selected out of 4847 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1866 atoms have been selected out of 4847 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 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= 14541 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.77788 -2.97228 16.75534 velocity [A/ps] : -0.02359 -0.01518 0.00744 ang. mom. [amu A/ps] : -35521.53602 28306.85879 36895.39133 kin. ener. [Kcal/mol] : 0.24388 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.77788 -2.97228 16.75534 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)=-3019.925 E(kin)=7146.938 temperature=494.671 | | Etotal =-10166.863 grad(E)=31.894 E(BOND)=2077.886 E(ANGL)=1366.052 | | E(DIHE)=713.332 E(IMPR)=87.069 E(VDW )=734.632 E(ELEC)=-15167.580 | | E(HARM)=0.000 E(CDIH)=4.019 E(NCS )=0.000 E(NOE )=17.726 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 473345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473831 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=301.592 E(kin)=6992.342 temperature=483.970 | | Etotal =-6690.749 grad(E)=38.188 E(BOND)=2677.749 E(ANGL)=1908.668 | | E(DIHE)=691.095 E(IMPR)=133.750 E(VDW )=534.211 E(ELEC)=-14771.905 | | E(HARM)=2097.931 E(CDIH)=13.209 E(NCS )=0.000 E(NOE )=24.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1189.259 E(kin)=6676.807 temperature=462.131 | | Etotal =-7866.066 grad(E)=35.944 E(BOND)=2386.821 E(ANGL)=1699.312 | | E(DIHE)=706.163 E(IMPR)=108.902 E(VDW )=691.975 E(ELEC)=-15005.565 | | E(HARM)=1512.918 E(CDIH)=9.490 E(NCS )=0.000 E(NOE )=23.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1108.256 E(kin)=232.718 temperature=16.107 | | Etotal =1018.575 grad(E)=1.589 E(BOND)=170.579 E(ANGL)=149.452 | | E(DIHE)=6.855 E(IMPR)=14.933 E(VDW )=103.565 E(ELEC)=137.318 | | E(HARM)=696.854 E(CDIH)=4.095 E(NCS )=0.000 E(NOE )=3.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473372 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=161.571 E(kin)=7226.091 temperature=500.149 | | Etotal =-7064.520 grad(E)=38.003 E(BOND)=2577.396 E(ANGL)=1891.537 | | E(DIHE)=690.440 E(IMPR)=123.296 E(VDW )=750.801 E(ELEC)=-14933.441 | | E(HARM)=1795.758 E(CDIH)=13.154 E(NCS )=0.000 E(NOE )=26.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=282.200 E(kin)=7252.891 temperature=502.004 | | Etotal =-6970.692 grad(E)=37.961 E(BOND)=2605.528 E(ANGL)=1882.042 | | E(DIHE)=691.307 E(IMPR)=130.329 E(VDW )=609.611 E(ELEC)=-14788.681 | | E(HARM)=1865.302 E(CDIH)=8.555 E(NCS )=0.000 E(NOE )=25.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=93.660 E(kin)=93.752 temperature=6.489 | | Etotal =135.218 grad(E)=0.576 E(BOND)=57.645 E(ANGL)=44.763 | | E(DIHE)=8.019 E(IMPR)=3.895 E(VDW )=64.607 E(ELEC)=61.707 | | E(HARM)=96.207 E(CDIH)=3.976 E(NCS )=0.000 E(NOE )=3.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-453.530 E(kin)=6964.849 temperature=482.067 | | Etotal =-7418.379 grad(E)=36.953 E(BOND)=2496.175 E(ANGL)=1790.677 | | E(DIHE)=698.735 E(IMPR)=119.615 E(VDW )=650.793 E(ELEC)=-14897.123 | | E(HARM)=1689.110 E(CDIH)=9.023 E(NCS )=0.000 E(NOE )=24.617 | | 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 100 steps ----------------------- | E(kin)+E(total)=1076.940 E(kin)=338.293 temperature=23.415 | | Etotal =853.413 grad(E)=1.564 E(BOND)=167.834 E(ANGL)=143.239 | | E(DIHE)=10.527 E(IMPR)=15.293 E(VDW )=95.634 E(ELEC)=151.959 | | E(HARM)=527.707 E(CDIH)=4.063 E(NCS )=0.000 E(NOE )=3.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473265 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=105.663 E(kin)=7231.277 temperature=500.508 | | Etotal =-7125.614 grad(E)=37.574 E(BOND)=2559.697 E(ANGL)=1793.104 | | E(DIHE)=698.093 E(IMPR)=118.095 E(VDW )=662.830 E(ELEC)=-14759.157 | | E(HARM)=1774.758 E(CDIH)=7.842 E(NCS )=0.000 E(NOE )=19.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=134.779 E(kin)=7232.945 temperature=500.624 | | Etotal =-7098.167 grad(E)=37.715 E(BOND)=2579.729 E(ANGL)=1840.197 | | E(DIHE)=691.480 E(IMPR)=113.306 E(VDW )=714.408 E(ELEC)=-14859.029 | | E(HARM)=1790.762 E(CDIH)=7.648 E(NCS )=0.000 E(NOE )=23.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.997 E(kin)=45.365 temperature=3.140 | | Etotal =48.888 grad(E)=0.260 E(BOND)=36.169 E(ANGL)=34.064 | | E(DIHE)=7.844 E(IMPR)=6.736 E(VDW )=38.292 E(ELEC)=56.289 | | E(HARM)=20.502 E(CDIH)=2.541 E(NCS )=0.000 E(NOE )=4.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-257.427 E(kin)=7054.214 temperature=488.253 | | Etotal =-7311.641 grad(E)=37.207 E(BOND)=2524.026 E(ANGL)=1807.183 | | E(DIHE)=696.317 E(IMPR)=117.512 E(VDW )=671.998 E(ELEC)=-14884.425 | | E(HARM)=1722.994 E(CDIH)=8.564 E(NCS )=0.000 E(NOE )=24.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=922.119 E(kin)=304.882 temperature=21.102 | | Etotal =713.530 grad(E)=1.335 E(BOND)=144.105 E(ANGL)=120.872 | | E(DIHE)=10.300 E(IMPR)=13.412 E(VDW )=86.518 E(ELEC)=129.511 | | E(HARM)=433.689 E(CDIH)=3.685 E(NCS )=0.000 E(NOE )=3.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473525 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=135.612 E(kin)=7308.320 temperature=505.841 | | Etotal =-7172.708 grad(E)=37.381 E(BOND)=2574.955 E(ANGL)=1797.805 | | E(DIHE)=708.822 E(IMPR)=113.596 E(VDW )=692.700 E(ELEC)=-14783.323 | | E(HARM)=1691.809 E(CDIH)=9.542 E(NCS )=0.000 E(NOE )=21.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=146.654 E(kin)=7220.966 temperature=499.794 | | Etotal =-7074.312 grad(E)=37.684 E(BOND)=2583.920 E(ANGL)=1842.789 | | E(DIHE)=707.206 E(IMPR)=114.490 E(VDW )=655.179 E(ELEC)=-14765.641 | | E(HARM)=1753.419 E(CDIH)=9.001 E(NCS )=0.000 E(NOE )=25.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.091 E(kin)=49.320 temperature=3.414 | | Etotal =56.321 grad(E)=0.180 E(BOND)=29.748 E(ANGL)=40.764 | | E(DIHE)=3.053 E(IMPR)=4.169 E(VDW )=15.249 E(ELEC)=14.642 | | E(HARM)=34.028 E(CDIH)=3.289 E(NCS )=0.000 E(NOE )=3.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-156.407 E(kin)=7095.902 temperature=491.138 | | Etotal =-7252.309 grad(E)=37.326 E(BOND)=2538.999 E(ANGL)=1816.085 | | E(DIHE)=699.039 E(IMPR)=116.757 E(VDW )=667.793 E(ELEC)=-14854.729 | | E(HARM)=1730.600 E(CDIH)=8.674 E(NCS )=0.000 E(NOE )=24.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=817.733 E(kin)=274.839 temperature=19.023 | | Etotal =627.055 grad(E)=1.178 E(BOND)=128.330 E(ANGL)=107.752 | | E(DIHE)=10.205 E(IMPR)=11.873 E(VDW )=75.665 E(ELEC)=123.608 | | E(HARM)=376.201 E(CDIH)=3.595 E(NCS )=0.000 E(NOE )=3.883 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 velocity [A/ps] : -0.06826 -0.01954 -0.03886 ang. mom. [amu A/ps] : 143320.26384 63390.76105 233818.41239 kin. ener. [Kcal/mol] : 1.89719 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: 4847 atoms have been selected out of 4847 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4847 atoms have been selected out of 4847 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4847 SELRPN: 0 atoms have been selected out of 4847 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 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= 14541 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 velocity [A/ps] : -0.06499 -0.00746 0.02739 ang. mom. [amu A/ps] : 194615.14591-176773.32500-153383.17593 kin. ener. [Kcal/mol] : 1.45671 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 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 12256 exclusions, 4145 interactions(1-4) and 8111 GB exclusions NBONDS: found 473611 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)=-180.027 E(kin)=7266.846 temperature=502.970 | | Etotal =-7446.873 grad(E)=36.902 E(BOND)=2574.955 E(ANGL)=1797.805 | | E(DIHE)=2126.466 E(IMPR)=113.596 E(VDW )=692.700 E(ELEC)=-14783.323 | | E(HARM)=0.000 E(CDIH)=9.542 E(NCS )=0.000 E(NOE )=21.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-536.623 E(kin)=7313.067 temperature=506.169 | | Etotal =-7849.690 grad(E)=36.373 E(BOND)=2421.180 E(ANGL)=1933.383 | | E(DIHE)=1727.014 E(IMPR)=146.362 E(VDW )=612.733 E(ELEC)=-14740.335 | | E(HARM)=0.000 E(CDIH)=8.083 E(NCS )=0.000 E(NOE )=41.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-309.157 E(kin)=7269.374 temperature=503.145 | | Etotal =-7578.531 grad(E)=36.571 E(BOND)=2452.829 E(ANGL)=1926.307 | | E(DIHE)=1901.083 E(IMPR)=130.826 E(VDW )=736.920 E(ELEC)=-14768.293 | | E(HARM)=0.000 E(CDIH)=11.982 E(NCS )=0.000 E(NOE )=29.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=93.961 E(kin)=84.927 temperature=5.878 | | Etotal =141.661 grad(E)=0.431 E(BOND)=66.127 E(ANGL)=59.152 | | E(DIHE)=117.739 E(IMPR)=8.745 E(VDW )=70.795 E(ELEC)=43.293 | | E(HARM)=0.000 E(CDIH)=5.294 E(NCS )=0.000 E(NOE )=6.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477162 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1029.225 E(kin)=7239.914 temperature=501.106 | | Etotal =-8269.139 grad(E)=36.338 E(BOND)=2352.899 E(ANGL)=2048.512 | | E(DIHE)=1643.767 E(IMPR)=166.602 E(VDW )=514.325 E(ELEC)=-15047.696 | | E(HARM)=0.000 E(CDIH)=15.512 E(NCS )=0.000 E(NOE )=36.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-864.964 E(kin)=7283.369 temperature=504.114 | | Etotal =-8148.333 grad(E)=35.893 E(BOND)=2365.564 E(ANGL)=2000.144 | | E(DIHE)=1659.642 E(IMPR)=158.745 E(VDW )=500.744 E(ELEC)=-14884.182 | | E(HARM)=0.000 E(CDIH)=15.670 E(NCS )=0.000 E(NOE )=35.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.452 E(kin)=60.849 temperature=4.212 | | Etotal =127.949 grad(E)=0.309 E(BOND)=50.057 E(ANGL)=40.859 | | E(DIHE)=25.595 E(IMPR)=12.573 E(VDW )=40.883 E(ELEC)=102.233 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=9.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-587.060 E(kin)=7276.372 temperature=503.629 | | Etotal =-7863.432 grad(E)=36.232 E(BOND)=2409.196 E(ANGL)=1963.226 | | E(DIHE)=1780.363 E(IMPR)=144.786 E(VDW )=618.832 E(ELEC)=-14826.238 | | E(HARM)=0.000 E(CDIH)=13.826 E(NCS )=0.000 E(NOE )=32.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=304.407 E(kin)=74.206 temperature=5.136 | | Etotal =315.259 grad(E)=0.506 E(BOND)=73.096 E(ANGL)=62.827 | | E(DIHE)=147.757 E(IMPR)=17.668 E(VDW )=131.478 E(ELEC)=97.573 | | E(HARM)=0.000 E(CDIH)=5.598 E(NCS )=0.000 E(NOE )=8.858 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 478252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482584 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1300.398 E(kin)=7269.340 temperature=503.143 | | Etotal =-8569.738 grad(E)=35.793 E(BOND)=2223.166 E(ANGL)=2030.194 | | E(DIHE)=1615.124 E(IMPR)=171.327 E(VDW )=563.073 E(ELEC)=-15224.714 | | E(HARM)=0.000 E(CDIH)=9.760 E(NCS )=0.000 E(NOE )=42.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1178.671 E(kin)=7259.296 temperature=502.447 | | Etotal =-8437.967 grad(E)=35.435 E(BOND)=2315.552 E(ANGL)=2009.867 | | E(DIHE)=1631.418 E(IMPR)=167.135 E(VDW )=485.310 E(ELEC)=-15104.870 | | E(HARM)=0.000 E(CDIH)=13.545 E(NCS )=0.000 E(NOE )=44.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.971 E(kin)=71.463 temperature=4.946 | | Etotal =101.738 grad(E)=0.581 E(BOND)=41.449 E(ANGL)=52.912 | | E(DIHE)=12.948 E(IMPR)=6.097 E(VDW )=48.356 E(ELEC)=94.920 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=2.962 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-784.264 E(kin)=7270.680 temperature=503.235 | | Etotal =-8054.944 grad(E)=35.966 E(BOND)=2377.982 E(ANGL)=1978.773 | | E(DIHE)=1730.715 E(IMPR)=152.236 E(VDW )=574.325 E(ELEC)=-14919.115 | | E(HARM)=0.000 E(CDIH)=13.732 E(NCS )=0.000 E(NOE )=36.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=375.810 E(kin)=73.743 temperature=5.104 | | Etotal =378.236 grad(E)=0.651 E(BOND)=77.996 E(ANGL)=63.625 | | E(DIHE)=139.788 E(IMPR)=18.207 E(VDW )=127.536 E(ELEC)=163.103 | | E(HARM)=0.000 E(CDIH)=4.943 E(NCS )=0.000 E(NOE )=9.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490198 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1537.095 E(kin)=7274.359 temperature=503.490 | | Etotal =-8811.453 grad(E)=35.212 E(BOND)=2264.950 E(ANGL)=2035.159 | | E(DIHE)=1600.844 E(IMPR)=169.628 E(VDW )=643.130 E(ELEC)=-15585.054 | | E(HARM)=0.000 E(CDIH)=8.978 E(NCS )=0.000 E(NOE )=50.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1426.291 E(kin)=7253.136 temperature=502.021 | | Etotal =-8679.428 grad(E)=35.117 E(BOND)=2292.848 E(ANGL)=2058.427 | | E(DIHE)=1596.462 E(IMPR)=185.434 E(VDW )=587.430 E(ELEC)=-15460.174 | | E(HARM)=0.000 E(CDIH)=14.481 E(NCS )=0.000 E(NOE )=45.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.675 E(kin)=70.471 temperature=4.878 | | Etotal =104.452 grad(E)=0.684 E(BOND)=36.348 E(ANGL)=69.005 | | E(DIHE)=15.299 E(IMPR)=8.181 E(VDW )=34.177 E(ELEC)=109.789 | | E(HARM)=0.000 E(CDIH)=4.093 E(NCS )=0.000 E(NOE )=6.975 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-944.771 E(kin)=7266.294 temperature=502.932 | | Etotal =-8211.065 grad(E)=35.754 E(BOND)=2356.698 E(ANGL)=1998.686 | | E(DIHE)=1697.151 E(IMPR)=160.535 E(VDW )=577.601 E(ELEC)=-15054.380 | | E(HARM)=0.000 E(CDIH)=13.919 E(NCS )=0.000 E(NOE )=38.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=429.368 E(kin)=73.334 temperature=5.076 | | Etotal =427.955 grad(E)=0.755 E(BOND)=79.068 E(ANGL)=73.595 | | E(DIHE)=134.512 E(IMPR)=21.725 E(VDW )=111.908 E(ELEC)=279.025 | | E(HARM)=0.000 E(CDIH)=4.756 E(NCS )=0.000 E(NOE )=9.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 491729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498341 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1723.955 E(kin)=7208.355 temperature=498.922 | | Etotal =-8932.310 grad(E)=34.572 E(BOND)=2293.502 E(ANGL)=2024.657 | | E(DIHE)=1602.518 E(IMPR)=173.273 E(VDW )=654.705 E(ELEC)=-15735.696 | | E(HARM)=0.000 E(CDIH)=18.649 E(NCS )=0.000 E(NOE )=36.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1633.088 E(kin)=7243.791 temperature=501.374 | | Etotal =-8876.879 grad(E)=34.904 E(BOND)=2268.842 E(ANGL)=2039.998 | | E(DIHE)=1603.573 E(IMPR)=176.012 E(VDW )=652.264 E(ELEC)=-15675.569 | | E(HARM)=0.000 E(CDIH)=13.816 E(NCS )=0.000 E(NOE )=44.184 | | 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)=54.228 E(kin)=64.083 temperature=4.435 | | Etotal =87.342 grad(E)=0.629 E(BOND)=34.664 E(ANGL)=60.961 | | E(DIHE)=8.201 E(IMPR)=7.449 E(VDW )=18.363 E(ELEC)=53.049 | | E(HARM)=0.000 E(CDIH)=4.646 E(NCS )=0.000 E(NOE )=9.813 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1082.434 E(kin)=7261.793 temperature=502.620 | | Etotal =-8344.228 grad(E)=35.584 E(BOND)=2339.127 E(ANGL)=2006.949 | | E(DIHE)=1678.436 E(IMPR)=163.630 E(VDW )=592.534 E(ELEC)=-15178.618 | | E(HARM)=0.000 E(CDIH)=13.898 E(NCS )=0.000 E(NOE )=39.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=473.158 E(kin)=72.143 temperature=4.993 | | Etotal =467.944 grad(E)=0.807 E(BOND)=80.478 E(ANGL)=73.139 | | E(DIHE)=126.053 E(IMPR)=20.664 E(VDW )=104.776 E(ELEC)=352.969 | | E(HARM)=0.000 E(CDIH)=4.735 E(NCS )=0.000 E(NOE )=9.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 499878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506687 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1790.425 E(kin)=7300.198 temperature=505.278 | | Etotal =-9090.623 grad(E)=33.685 E(BOND)=2229.466 E(ANGL)=2106.110 | | E(DIHE)=1563.851 E(IMPR)=184.932 E(VDW )=706.476 E(ELEC)=-15930.265 | | E(HARM)=0.000 E(CDIH)=13.245 E(NCS )=0.000 E(NOE )=35.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1745.566 E(kin)=7231.733 temperature=500.540 | | Etotal =-8977.299 grad(E)=34.755 E(BOND)=2256.112 E(ANGL)=2073.227 | | E(DIHE)=1590.041 E(IMPR)=176.502 E(VDW )=633.887 E(ELEC)=-15759.607 | | E(HARM)=0.000 E(CDIH)=14.462 E(NCS )=0.000 E(NOE )=38.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.836 E(kin)=66.181 temperature=4.581 | | Etotal =74.135 grad(E)=0.629 E(BOND)=41.027 E(ANGL)=55.989 | | E(DIHE)=18.716 E(IMPR)=10.538 E(VDW )=40.717 E(ELEC)=83.446 | | E(HARM)=0.000 E(CDIH)=5.144 E(NCS )=0.000 E(NOE )=6.085 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-1192.956 E(kin)=7256.783 temperature=502.274 | | Etotal =-8449.740 grad(E)=35.446 E(BOND)=2325.291 E(ANGL)=2017.995 | | E(DIHE)=1663.703 E(IMPR)=165.776 E(VDW )=599.426 E(ELEC)=-15275.449 | | E(HARM)=0.000 E(CDIH)=13.992 E(NCS )=0.000 E(NOE )=39.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=497.747 E(kin)=72.060 temperature=4.988 | | Etotal =488.934 grad(E)=0.839 E(BOND)=81.455 E(ANGL)=74.768 | | E(DIHE)=119.936 E(IMPR)=19.934 E(VDW )=98.297 E(ELEC)=389.698 | | E(HARM)=0.000 E(CDIH)=4.810 E(NCS )=0.000 E(NOE )=9.367 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 508278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1879.687 E(kin)=7261.733 temperature=502.616 | | Etotal =-9141.420 grad(E)=34.376 E(BOND)=2215.838 E(ANGL)=2008.021 | | E(DIHE)=1590.313 E(IMPR)=178.193 E(VDW )=510.795 E(ELEC)=-15703.077 | | E(HARM)=0.000 E(CDIH)=14.758 E(NCS )=0.000 E(NOE )=43.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1836.084 E(kin)=7236.794 temperature=500.890 | | Etotal =-9072.877 grad(E)=34.678 E(BOND)=2243.660 E(ANGL)=2027.419 | | E(DIHE)=1573.667 E(IMPR)=184.594 E(VDW )=655.096 E(ELEC)=-15806.362 | | E(HARM)=0.000 E(CDIH)=12.464 E(NCS )=0.000 E(NOE )=36.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.428 E(kin)=48.140 temperature=3.332 | | Etotal =56.624 grad(E)=0.418 E(BOND)=38.486 E(ANGL)=49.326 | | E(DIHE)=8.892 E(IMPR)=4.893 E(VDW )=71.070 E(ELEC)=78.502 | | E(HARM)=0.000 E(CDIH)=3.368 E(NCS )=0.000 E(NOE )=5.020 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-1284.832 E(kin)=7253.928 temperature=502.076 | | Etotal =-8538.759 grad(E)=35.336 E(BOND)=2313.630 E(ANGL)=2019.341 | | E(DIHE)=1650.841 E(IMPR)=168.464 E(VDW )=607.379 E(ELEC)=-15351.294 | | E(HARM)=0.000 E(CDIH)=13.774 E(NCS )=0.000 E(NOE )=39.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=512.987 E(kin)=69.504 temperature=4.811 | | Etotal =502.902 grad(E)=0.837 E(BOND)=81.943 E(ANGL)=71.764 | | E(DIHE)=115.471 E(IMPR)=19.682 E(VDW )=96.866 E(ELEC)=406.896 | | E(HARM)=0.000 E(CDIH)=4.662 E(NCS )=0.000 E(NOE )=8.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 517123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522548 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2002.595 E(kin)=7233.173 temperature=500.639 | | Etotal =-9235.768 grad(E)=34.287 E(BOND)=2204.040 E(ANGL)=2042.373 | | E(DIHE)=1575.238 E(IMPR)=178.817 E(VDW )=545.411 E(ELEC)=-15819.439 | | E(HARM)=0.000 E(CDIH)=5.096 E(NCS )=0.000 E(NOE )=32.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1940.877 E(kin)=7238.702 temperature=501.022 | | Etotal =-9179.579 grad(E)=34.576 E(BOND)=2229.363 E(ANGL)=2022.837 | | E(DIHE)=1586.053 E(IMPR)=174.666 E(VDW )=595.435 E(ELEC)=-15846.996 | | E(HARM)=0.000 E(CDIH)=14.424 E(NCS )=0.000 E(NOE )=44.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.583 E(kin)=45.831 temperature=3.172 | | Etotal =58.307 grad(E)=0.245 E(BOND)=34.590 E(ANGL)=29.799 | | E(DIHE)=7.347 E(IMPR)=4.356 E(VDW )=41.325 E(ELEC)=67.090 | | E(HARM)=0.000 E(CDIH)=5.711 E(NCS )=0.000 E(NOE )=7.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1366.837 E(kin)=7252.025 temperature=501.944 | | Etotal =-8618.862 grad(E)=35.241 E(BOND)=2303.096 E(ANGL)=2019.778 | | E(DIHE)=1642.743 E(IMPR)=169.239 E(VDW )=605.886 E(ELEC)=-15413.257 | | E(HARM)=0.000 E(CDIH)=13.855 E(NCS )=0.000 E(NOE )=39.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=526.822 E(kin)=67.193 temperature=4.651 | | Etotal =516.368 grad(E)=0.827 E(BOND)=82.472 E(ANGL)=67.961 | | E(DIHE)=110.149 E(IMPR)=18.589 E(VDW )=91.865 E(ELEC)=415.099 | | E(HARM)=0.000 E(CDIH)=4.811 E(NCS )=0.000 E(NOE )=8.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 524396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532032 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2084.533 E(kin)=7240.004 temperature=501.112 | | Etotal =-9324.538 grad(E)=34.199 E(BOND)=2135.861 E(ANGL)=2033.414 | | E(DIHE)=1574.356 E(IMPR)=180.608 E(VDW )=681.243 E(ELEC)=-15979.217 | | E(HARM)=0.000 E(CDIH)=9.417 E(NCS )=0.000 E(NOE )=39.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2017.695 E(kin)=7234.295 temperature=500.717 | | Etotal =-9251.989 grad(E)=34.411 E(BOND)=2206.389 E(ANGL)=2015.631 | | E(DIHE)=1570.099 E(IMPR)=169.793 E(VDW )=665.506 E(ELEC)=-15934.620 | | E(HARM)=0.000 E(CDIH)=17.598 E(NCS )=0.000 E(NOE )=37.614 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.780 E(kin)=45.702 temperature=3.163 | | Etotal =62.412 grad(E)=0.216 E(BOND)=31.040 E(ANGL)=23.570 | | E(DIHE)=5.230 E(IMPR)=7.781 E(VDW )=49.359 E(ELEC)=69.896 | | E(HARM)=0.000 E(CDIH)=5.707 E(NCS )=0.000 E(NOE )=6.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1439.155 E(kin)=7250.055 temperature=501.808 | | Etotal =-8689.209 grad(E)=35.149 E(BOND)=2292.351 E(ANGL)=2019.317 | | E(DIHE)=1634.671 E(IMPR)=169.301 E(VDW )=612.510 E(ELEC)=-15471.186 | | E(HARM)=0.000 E(CDIH)=14.271 E(NCS )=0.000 E(NOE )=39.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=537.342 E(kin)=65.394 temperature=4.526 | | Etotal =526.339 grad(E)=0.825 E(BOND)=84.122 E(ANGL)=64.567 | | E(DIHE)=106.344 E(IMPR)=17.717 E(VDW )=90.129 E(ELEC)=424.913 | | E(HARM)=0.000 E(CDIH)=5.057 E(NCS )=0.000 E(NOE )=8.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 533838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540070 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2211.345 E(kin)=7279.379 temperature=503.837 | | Etotal =-9490.724 grad(E)=34.124 E(BOND)=2164.775 E(ANGL)=2005.868 | | E(DIHE)=1556.230 E(IMPR)=179.917 E(VDW )=652.148 E(ELEC)=-16094.738 | | E(HARM)=0.000 E(CDIH)=9.457 E(NCS )=0.000 E(NOE )=35.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2091.470 E(kin)=7240.974 temperature=501.179 | | Etotal =-9332.444 grad(E)=34.311 E(BOND)=2210.347 E(ANGL)=2022.383 | | E(DIHE)=1558.424 E(IMPR)=173.485 E(VDW )=654.928 E(ELEC)=-16002.766 | | E(HARM)=0.000 E(CDIH)=12.522 E(NCS )=0.000 E(NOE )=38.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.468 E(kin)=42.311 temperature=2.929 | | Etotal =80.756 grad(E)=0.229 E(BOND)=26.073 E(ANGL)=19.539 | | E(DIHE)=9.578 E(IMPR)=3.882 E(VDW )=23.665 E(ELEC)=60.942 | | E(HARM)=0.000 E(CDIH)=3.814 E(NCS )=0.000 E(NOE )=6.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1504.386 E(kin)=7249.146 temperature=501.745 | | Etotal =-8753.533 grad(E)=35.065 E(BOND)=2284.151 E(ANGL)=2019.624 | | E(DIHE)=1627.046 E(IMPR)=169.719 E(VDW )=616.752 E(ELEC)=-15524.344 | | E(HARM)=0.000 E(CDIH)=14.096 E(NCS )=0.000 E(NOE )=39.423 | | 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 500 steps ----------------------- | E(kin)+E(total)=546.311 E(kin)=63.523 temperature=4.397 | | Etotal =535.929 grad(E)=0.826 E(BOND)=83.917 E(ANGL)=61.572 | | E(DIHE)=103.491 E(IMPR)=16.899 E(VDW )=86.769 E(ELEC)=433.935 | | E(HARM)=0.000 E(CDIH)=4.975 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 | ------------------------------------------------------------------------------- NBONDS: found 541555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547745 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2215.458 E(kin)=7276.505 temperature=503.639 | | Etotal =-9491.964 grad(E)=34.218 E(BOND)=2213.866 E(ANGL)=2005.561 | | E(DIHE)=1585.743 E(IMPR)=164.114 E(VDW )=554.400 E(ELEC)=-16073.277 | | E(HARM)=0.000 E(CDIH)=13.568 E(NCS )=0.000 E(NOE )=44.061 | | 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)=-2220.850 E(kin)=7224.643 temperature=500.049 | | Etotal =-9445.493 grad(E)=34.214 E(BOND)=2197.850 E(ANGL)=2008.930 | | E(DIHE)=1568.620 E(IMPR)=172.411 E(VDW )=615.847 E(ELEC)=-16064.014 | | E(HARM)=0.000 E(CDIH)=16.301 E(NCS )=0.000 E(NOE )=38.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.365 E(kin)=34.166 temperature=2.365 | | Etotal =37.266 grad(E)=0.186 E(BOND)=38.427 E(ANGL)=32.063 | | E(DIHE)=14.313 E(IMPR)=4.105 E(VDW )=36.004 E(ELEC)=44.676 | | E(HARM)=0.000 E(CDIH)=4.265 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 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1569.519 E(kin)=7246.919 temperature=501.591 | | Etotal =-8816.438 grad(E)=34.988 E(BOND)=2276.305 E(ANGL)=2018.652 | | E(DIHE)=1621.735 E(IMPR)=169.964 E(VDW )=616.670 E(ELEC)=-15573.405 | | E(HARM)=0.000 E(CDIH)=14.297 E(NCS )=0.000 E(NOE )=39.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=560.165 E(kin)=61.839 temperature=4.280 | | Etotal =548.458 grad(E)=0.826 E(BOND)=84.568 E(ANGL)=59.576 | | E(DIHE)=100.187 E(IMPR)=16.179 E(VDW )=83.441 E(ELEC)=442.078 | | E(HARM)=0.000 E(CDIH)=4.955 E(NCS )=0.000 E(NOE )=8.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 549501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554050 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2306.052 E(kin)=7197.307 temperature=498.157 | | Etotal =-9503.359 grad(E)=34.111 E(BOND)=2202.339 E(ANGL)=2046.974 | | E(DIHE)=1539.776 E(IMPR)=156.793 E(VDW )=575.560 E(ELEC)=-16072.553 | | E(HARM)=0.000 E(CDIH)=18.041 E(NCS )=0.000 E(NOE )=29.712 | | 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)=-2256.439 E(kin)=7232.596 temperature=500.599 | | Etotal =-9489.035 grad(E)=34.140 E(BOND)=2195.490 E(ANGL)=2005.125 | | E(DIHE)=1573.220 E(IMPR)=170.400 E(VDW )=614.367 E(ELEC)=-16104.222 | | E(HARM)=0.000 E(CDIH)=17.597 E(NCS )=0.000 E(NOE )=38.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.831 E(kin)=33.353 temperature=2.309 | | Etotal =38.201 grad(E)=0.227 E(BOND)=30.578 E(ANGL)=25.046 | | E(DIHE)=17.875 E(IMPR)=10.007 E(VDW )=40.218 E(ELEC)=49.789 | | E(HARM)=0.000 E(CDIH)=4.051 E(NCS )=0.000 E(NOE )=7.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1626.763 E(kin)=7245.725 temperature=501.508 | | Etotal =-8872.488 grad(E)=34.917 E(BOND)=2269.571 E(ANGL)=2017.525 | | E(DIHE)=1617.692 E(IMPR)=170.000 E(VDW )=616.478 E(ELEC)=-15617.639 | | E(HARM)=0.000 E(CDIH)=14.572 E(NCS )=0.000 E(NOE )=39.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=568.952 E(kin)=60.115 temperature=4.161 | | Etotal =557.151 grad(E)=0.827 E(BOND)=84.454 E(ANGL)=57.618 | | E(DIHE)=96.992 E(IMPR)=15.758 E(VDW )=80.730 E(ELEC)=448.193 | | E(HARM)=0.000 E(CDIH)=4.970 E(NCS )=0.000 E(NOE )=8.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561293 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2288.228 E(kin)=7312.412 temperature=506.124 | | Etotal =-9600.640 grad(E)=34.325 E(BOND)=2185.868 E(ANGL)=1977.548 | | E(DIHE)=1514.069 E(IMPR)=179.046 E(VDW )=582.983 E(ELEC)=-16103.642 | | E(HARM)=0.000 E(CDIH)=30.582 E(NCS )=0.000 E(NOE )=32.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2260.265 E(kin)=7224.945 temperature=500.070 | | Etotal =-9485.210 grad(E)=34.243 E(BOND)=2198.800 E(ANGL)=2005.681 | | E(DIHE)=1531.401 E(IMPR)=171.120 E(VDW )=582.314 E(ELEC)=-16022.999 | | E(HARM)=0.000 E(CDIH)=15.709 E(NCS )=0.000 E(NOE )=32.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.799 E(kin)=45.839 temperature=3.173 | | Etotal =49.446 grad(E)=0.176 E(BOND)=24.488 E(ANGL)=25.184 | | E(DIHE)=17.527 E(IMPR)=4.963 E(VDW )=27.365 E(ELEC)=55.125 | | E(HARM)=0.000 E(CDIH)=5.669 E(NCS )=0.000 E(NOE )=2.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1675.494 E(kin)=7244.127 temperature=501.397 | | Etotal =-8919.620 grad(E)=34.865 E(BOND)=2264.127 E(ANGL)=2016.614 | | E(DIHE)=1611.054 E(IMPR)=170.086 E(VDW )=613.850 E(ELEC)=-15648.821 | | E(HARM)=0.000 E(CDIH)=14.659 E(NCS )=0.000 E(NOE )=38.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=572.156 E(kin)=59.398 temperature=4.111 | | Etotal =559.808 grad(E)=0.817 E(BOND)=83.580 E(ANGL)=55.886 | | E(DIHE)=96.105 E(IMPR)=15.205 E(VDW )=78.463 E(ELEC)=444.214 | | E(HARM)=0.000 E(CDIH)=5.037 E(NCS )=0.000 E(NOE )=8.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567297 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2319.861 E(kin)=7236.499 temperature=500.870 | | Etotal =-9556.360 grad(E)=34.309 E(BOND)=2157.430 E(ANGL)=1962.301 | | E(DIHE)=1547.603 E(IMPR)=187.839 E(VDW )=537.902 E(ELEC)=-15989.904 | | E(HARM)=0.000 E(CDIH)=14.200 E(NCS )=0.000 E(NOE )=26.270 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2329.357 E(kin)=7226.411 temperature=500.171 | | Etotal =-9555.769 grad(E)=34.212 E(BOND)=2191.990 E(ANGL)=1956.929 | | E(DIHE)=1534.344 E(IMPR)=185.011 E(VDW )=535.307 E(ELEC)=-16006.594 | | E(HARM)=0.000 E(CDIH)=13.947 E(NCS )=0.000 E(NOE )=33.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.038 E(kin)=51.258 temperature=3.548 | | Etotal =62.320 grad(E)=0.198 E(BOND)=32.975 E(ANGL)=25.975 | | E(DIHE)=16.856 E(IMPR)=9.004 E(VDW )=24.029 E(ELEC)=59.271 | | E(HARM)=0.000 E(CDIH)=4.541 E(NCS )=0.000 E(NOE )=3.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1722.198 E(kin)=7242.861 temperature=501.310 | | Etotal =-8965.060 grad(E)=34.818 E(BOND)=2258.974 E(ANGL)=2012.350 | | E(DIHE)=1605.575 E(IMPR)=171.153 E(VDW )=608.240 E(ELEC)=-15674.376 | | E(HARM)=0.000 E(CDIH)=14.608 E(NCS )=0.000 E(NOE )=38.417 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=576.606 E(kin)=59.030 temperature=4.086 | | Etotal =564.021 grad(E)=0.806 E(BOND)=83.123 E(ANGL)=56.432 | | E(DIHE)=94.800 E(IMPR)=15.338 E(VDW )=78.531 E(ELEC)=438.146 | | E(HARM)=0.000 E(CDIH)=5.006 E(NCS )=0.000 E(NOE )=8.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573381 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2337.439 E(kin)=7279.618 temperature=503.854 | | Etotal =-9617.056 grad(E)=34.259 E(BOND)=2182.774 E(ANGL)=1894.637 | | E(DIHE)=1540.855 E(IMPR)=160.313 E(VDW )=596.184 E(ELEC)=-16042.811 | | E(HARM)=0.000 E(CDIH)=14.851 E(NCS )=0.000 E(NOE )=36.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2353.752 E(kin)=7226.704 temperature=500.192 | | Etotal =-9580.456 grad(E)=34.140 E(BOND)=2185.757 E(ANGL)=1974.413 | | E(DIHE)=1543.263 E(IMPR)=171.054 E(VDW )=571.687 E(ELEC)=-16070.735 | | E(HARM)=0.000 E(CDIH)=13.129 E(NCS )=0.000 E(NOE )=30.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.324 E(kin)=36.535 temperature=2.529 | | Etotal =41.238 grad(E)=0.208 E(BOND)=37.903 E(ANGL)=30.417 | | E(DIHE)=4.253 E(IMPR)=5.654 E(VDW )=23.173 E(ELEC)=39.647 | | E(HARM)=0.000 E(CDIH)=2.715 E(NCS )=0.000 E(NOE )=5.622 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-1764.302 E(kin)=7241.784 temperature=501.235 | | Etotal =-9006.086 grad(E)=34.773 E(BOND)=2254.093 E(ANGL)=2009.821 | | E(DIHE)=1601.421 E(IMPR)=171.146 E(VDW )=605.803 E(ELEC)=-15700.800 | | E(HARM)=0.000 E(CDIH)=14.510 E(NCS )=0.000 E(NOE )=37.921 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=578.939 E(kin)=57.944 temperature=4.011 | | Etotal =566.206 grad(E)=0.799 E(BOND)=82.935 E(ANGL)=55.888 | | E(DIHE)=92.902 E(IMPR)=14.889 E(VDW )=76.648 E(ELEC)=434.803 | | E(HARM)=0.000 E(CDIH)=4.901 E(NCS )=0.000 E(NOE )=8.114 | | 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 574176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576960 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2291.612 E(kin)=7277.566 temperature=503.712 | | Etotal =-9569.178 grad(E)=33.959 E(BOND)=2202.174 E(ANGL)=1917.201 | | E(DIHE)=1560.895 E(IMPR)=157.184 E(VDW )=528.901 E(ELEC)=-15979.886 | | E(HARM)=0.000 E(CDIH)=10.726 E(NCS )=0.000 E(NOE )=33.626 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2307.012 E(kin)=7217.859 temperature=499.579 | | Etotal =-9524.872 grad(E)=34.285 E(BOND)=2196.820 E(ANGL)=1979.467 | | E(DIHE)=1533.838 E(IMPR)=162.267 E(VDW )=556.484 E(ELEC)=-15993.027 | | E(HARM)=0.000 E(CDIH)=11.660 E(NCS )=0.000 E(NOE )=27.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.731 E(kin)=38.242 temperature=2.647 | | Etotal =47.396 grad(E)=0.236 E(BOND)=36.182 E(ANGL)=31.856 | | E(DIHE)=10.942 E(IMPR)=3.443 E(VDW )=26.980 E(ELEC)=31.580 | | E(HARM)=0.000 E(CDIH)=3.360 E(NCS )=0.000 E(NOE )=3.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1798.221 E(kin)=7240.289 temperature=501.132 | | Etotal =-9038.510 grad(E)=34.743 E(BOND)=2250.513 E(ANGL)=2007.924 | | E(DIHE)=1597.197 E(IMPR)=170.591 E(VDW )=602.720 E(ELEC)=-15719.064 | | E(HARM)=0.000 E(CDIH)=14.332 E(NCS )=0.000 E(NOE )=37.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=575.809 E(kin)=57.207 temperature=3.960 | | Etotal =562.550 grad(E)=0.785 E(BOND)=81.990 E(ANGL)=55.188 | | E(DIHE)=91.468 E(IMPR)=14.601 E(VDW )=75.470 E(ELEC)=426.971 | | E(HARM)=0.000 E(CDIH)=4.868 E(NCS )=0.000 E(NOE )=8.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579737 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2299.989 E(kin)=7231.809 temperature=500.545 | | Etotal =-9531.798 grad(E)=34.534 E(BOND)=2226.154 E(ANGL)=1986.328 | | E(DIHE)=1511.167 E(IMPR)=168.559 E(VDW )=381.754 E(ELEC)=-15861.305 | | E(HARM)=0.000 E(CDIH)=17.750 E(NCS )=0.000 E(NOE )=37.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2288.437 E(kin)=7224.488 temperature=500.038 | | Etotal =-9512.925 grad(E)=34.368 E(BOND)=2202.241 E(ANGL)=1984.234 | | E(DIHE)=1533.351 E(IMPR)=169.890 E(VDW )=471.937 E(ELEC)=-15922.407 | | E(HARM)=0.000 E(CDIH)=13.907 E(NCS )=0.000 E(NOE )=33.922 | | 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)=21.135 E(kin)=35.319 temperature=2.445 | | Etotal =39.152 grad(E)=0.196 E(BOND)=34.847 E(ANGL)=26.059 | | E(DIHE)=15.494 E(IMPR)=7.096 E(VDW )=47.407 E(ELEC)=55.505 | | E(HARM)=0.000 E(CDIH)=4.936 E(NCS )=0.000 E(NOE )=5.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1827.057 E(kin)=7239.359 temperature=501.068 | | Etotal =-9066.417 grad(E)=34.721 E(BOND)=2247.674 E(ANGL)=2006.530 | | E(DIHE)=1593.441 E(IMPR)=170.550 E(VDW )=595.027 E(ELEC)=-15731.026 | | E(HARM)=0.000 E(CDIH)=14.307 E(NCS )=0.000 E(NOE )=37.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=570.424 E(kin)=56.279 temperature=3.895 | | Etotal =557.133 grad(E)=0.768 E(BOND)=80.792 E(ANGL)=54.199 | | E(DIHE)=90.078 E(IMPR)=14.270 E(VDW )=80.249 E(ELEC)=417.194 | | E(HARM)=0.000 E(CDIH)=4.873 E(NCS )=0.000 E(NOE )=8.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582604 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2394.697 E(kin)=7274.276 temperature=503.484 | | Etotal =-9668.973 grad(E)=34.073 E(BOND)=2193.007 E(ANGL)=1941.545 | | E(DIHE)=1513.566 E(IMPR)=162.060 E(VDW )=509.152 E(ELEC)=-16032.614 | | E(HARM)=0.000 E(CDIH)=16.070 E(NCS )=0.000 E(NOE )=28.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2398.172 E(kin)=7235.504 temperature=500.801 | | Etotal =-9633.675 grad(E)=34.319 E(BOND)=2195.570 E(ANGL)=1962.325 | | E(DIHE)=1518.255 E(IMPR)=166.106 E(VDW )=466.142 E(ELEC)=-15986.061 | | E(HARM)=0.000 E(CDIH)=12.408 E(NCS )=0.000 E(NOE )=31.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.939 E(kin)=40.351 temperature=2.793 | | Etotal =40.862 grad(E)=0.206 E(BOND)=39.193 E(ANGL)=30.009 | | E(DIHE)=10.843 E(IMPR)=4.585 E(VDW )=44.325 E(ELEC)=50.082 | | E(HARM)=0.000 E(CDIH)=4.233 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 900 steps ----------------------------- | E(kin)+E(total)=-1858.786 E(kin)=7239.145 temperature=501.053 | | Etotal =-9097.931 grad(E)=34.698 E(BOND)=2244.779 E(ANGL)=2004.075 | | E(DIHE)=1589.264 E(IMPR)=170.303 E(VDW )=587.867 E(ELEC)=-15745.194 | | E(HARM)=0.000 E(CDIH)=14.201 E(NCS )=0.000 E(NOE )=36.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=569.649 E(kin)=55.521 temperature=3.843 | | Etotal =556.893 grad(E)=0.753 E(BOND)=79.953 E(ANGL)=54.101 | | E(DIHE)=89.255 E(IMPR)=13.948 E(VDW )=84.041 E(ELEC)=409.797 | | E(HARM)=0.000 E(CDIH)=4.859 E(NCS )=0.000 E(NOE )=8.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584353 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2330.509 E(kin)=7219.622 temperature=499.701 | | Etotal =-9550.131 grad(E)=34.567 E(BOND)=2238.043 E(ANGL)=1910.395 | | E(DIHE)=1529.947 E(IMPR)=157.775 E(VDW )=466.144 E(ELEC)=-15895.586 | | E(HARM)=0.000 E(CDIH)=10.475 E(NCS )=0.000 E(NOE )=32.676 | | 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)=-2375.688 E(kin)=7215.698 temperature=499.430 | | Etotal =-9591.386 grad(E)=34.363 E(BOND)=2208.404 E(ANGL)=1958.592 | | E(DIHE)=1516.207 E(IMPR)=165.606 E(VDW )=519.575 E(ELEC)=-16003.417 | | E(HARM)=0.000 E(CDIH)=13.413 E(NCS )=0.000 E(NOE )=30.234 | | 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 50 steps ----------------------- | E(kin)+E(total)=23.760 E(kin)=40.958 temperature=2.835 | | Etotal =47.657 grad(E)=0.279 E(BOND)=41.932 E(ANGL)=30.921 | | E(DIHE)=8.863 E(IMPR)=6.442 E(VDW )=38.086 E(ELEC)=70.362 | | E(HARM)=0.000 E(CDIH)=4.891 E(NCS )=0.000 E(NOE )=3.793 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1885.991 E(kin)=7237.911 temperature=500.967 | | Etotal =-9123.902 grad(E)=34.681 E(BOND)=2242.865 E(ANGL)=2001.681 | | E(DIHE)=1585.419 E(IMPR)=170.056 E(VDW )=584.273 E(ELEC)=-15758.785 | | E(HARM)=0.000 E(CDIH)=14.160 E(NCS )=0.000 E(NOE )=36.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=566.369 E(kin)=55.100 temperature=3.814 | | Etotal =553.234 grad(E)=0.740 E(BOND)=78.832 E(ANGL)=54.096 | | E(DIHE)=88.416 E(IMPR)=13.696 E(VDW )=83.666 E(ELEC)=403.336 | | E(HARM)=0.000 E(CDIH)=4.864 E(NCS )=0.000 E(NOE )=8.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585493 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2243.484 E(kin)=7254.104 temperature=502.088 | | Etotal =-9497.588 grad(E)=34.801 E(BOND)=2279.712 E(ANGL)=1969.825 | | E(DIHE)=1500.308 E(IMPR)=168.522 E(VDW )=458.870 E(ELEC)=-15930.879 | | E(HARM)=0.000 E(CDIH)=24.997 E(NCS )=0.000 E(NOE )=31.058 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2308.295 E(kin)=7215.310 temperature=499.403 | | Etotal =-9523.605 grad(E)=34.494 E(BOND)=2221.421 E(ANGL)=1932.026 | | E(DIHE)=1503.016 E(IMPR)=169.064 E(VDW )=489.741 E(ELEC)=-15888.716 | | E(HARM)=0.000 E(CDIH)=16.163 E(NCS )=0.000 E(NOE )=33.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.614 E(kin)=52.503 temperature=3.634 | | Etotal =64.419 grad(E)=0.374 E(BOND)=36.407 E(ANGL)=37.837 | | E(DIHE)=12.670 E(IMPR)=6.406 E(VDW )=15.545 E(ELEC)=20.696 | | E(HARM)=0.000 E(CDIH)=4.471 E(NCS )=0.000 E(NOE )=4.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1907.106 E(kin)=7236.781 temperature=500.889 | | Etotal =-9143.888 grad(E)=34.671 E(BOND)=2241.792 E(ANGL)=1998.198 | | E(DIHE)=1581.299 E(IMPR)=170.006 E(VDW )=579.546 E(ELEC)=-15765.281 | | E(HARM)=0.000 E(CDIH)=14.260 E(NCS )=0.000 E(NOE )=36.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=559.711 E(kin)=55.193 temperature=3.820 | | Etotal =546.407 grad(E)=0.727 E(BOND)=77.407 E(ANGL)=55.516 | | E(DIHE)=88.074 E(IMPR)=13.428 E(VDW )=84.182 E(ELEC)=394.169 | | E(HARM)=0.000 E(CDIH)=4.865 E(NCS )=0.000 E(NOE )=7.985 | | 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 585425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584916 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2335.986 E(kin)=7347.704 temperature=508.567 | | Etotal =-9683.690 grad(E)=33.769 E(BOND)=2170.681 E(ANGL)=1951.540 | | E(DIHE)=1504.583 E(IMPR)=179.073 E(VDW )=404.643 E(ELEC)=-15940.776 | | E(HARM)=0.000 E(CDIH)=7.515 E(NCS )=0.000 E(NOE )=39.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2308.653 E(kin)=7234.862 temperature=500.756 | | Etotal =-9543.515 grad(E)=34.537 E(BOND)=2226.529 E(ANGL)=1976.992 | | E(DIHE)=1493.113 E(IMPR)=177.388 E(VDW )=456.119 E(ELEC)=-15923.190 | | E(HARM)=0.000 E(CDIH)=14.944 E(NCS )=0.000 E(NOE )=34.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.064 E(kin)=36.986 temperature=2.560 | | Etotal =40.344 grad(E)=0.278 E(BOND)=34.515 E(ANGL)=32.127 | | E(DIHE)=6.944 E(IMPR)=4.959 E(VDW )=25.488 E(ELEC)=40.429 | | E(HARM)=0.000 E(CDIH)=5.180 E(NCS )=0.000 E(NOE )=7.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1926.228 E(kin)=7236.690 temperature=500.883 | | Etotal =-9162.917 grad(E)=34.665 E(BOND)=2241.066 E(ANGL)=1997.188 | | E(DIHE)=1577.100 E(IMPR)=170.358 E(VDW )=573.668 E(ELEC)=-15772.801 | | E(HARM)=0.000 E(CDIH)=14.292 E(NCS )=0.000 E(NOE )=36.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=552.896 E(kin)=54.466 temperature=3.770 | | Etotal =540.059 grad(E)=0.713 E(BOND)=75.986 E(ANGL)=54.816 | | E(DIHE)=87.992 E(IMPR)=13.242 E(VDW )=86.435 E(ELEC)=386.238 | | E(HARM)=0.000 E(CDIH)=4.883 E(NCS )=0.000 E(NOE )=7.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584190 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2362.314 E(kin)=7291.400 temperature=504.669 | | Etotal =-9653.714 grad(E)=34.452 E(BOND)=2253.136 E(ANGL)=1960.358 | | E(DIHE)=1505.778 E(IMPR)=159.191 E(VDW )=449.801 E(ELEC)=-16024.867 | | E(HARM)=0.000 E(CDIH)=16.531 E(NCS )=0.000 E(NOE )=26.360 | | 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)=-2348.452 E(kin)=7227.566 temperature=500.251 | | Etotal =-9576.018 grad(E)=34.542 E(BOND)=2220.176 E(ANGL)=1989.511 | | E(DIHE)=1511.728 E(IMPR)=169.810 E(VDW )=430.731 E(ELEC)=-15941.943 | | E(HARM)=0.000 E(CDIH)=11.186 E(NCS )=0.000 E(NOE )=32.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.033 E(kin)=50.879 temperature=3.522 | | Etotal =57.587 grad(E)=0.325 E(BOND)=35.787 E(ANGL)=37.446 | | E(DIHE)=6.897 E(IMPR)=9.051 E(VDW )=22.321 E(ELEC)=49.582 | | E(HARM)=0.000 E(CDIH)=3.174 E(NCS )=0.000 E(NOE )=3.961 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-1945.420 E(kin)=7236.275 temperature=500.854 | | Etotal =-9181.695 grad(E)=34.659 E(BOND)=2240.116 E(ANGL)=1996.839 | | E(DIHE)=1574.128 E(IMPR)=170.333 E(VDW )=567.171 E(ELEC)=-15780.489 | | E(HARM)=0.000 E(CDIH)=14.151 E(NCS )=0.000 E(NOE )=36.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=547.340 E(kin)=54.342 temperature=3.761 | | Etotal =534.753 grad(E)=0.700 E(BOND)=74.757 E(ANGL)=54.171 | | E(DIHE)=87.054 E(IMPR)=13.081 E(VDW )=89.669 E(ELEC)=379.146 | | E(HARM)=0.000 E(CDIH)=4.861 E(NCS )=0.000 E(NOE )=7.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584194 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2422.139 E(kin)=7160.115 temperature=495.583 | | Etotal =-9582.254 grad(E)=34.792 E(BOND)=2252.482 E(ANGL)=1974.084 | | E(DIHE)=1476.858 E(IMPR)=162.297 E(VDW )=548.614 E(ELEC)=-16040.344 | | E(HARM)=0.000 E(CDIH)=6.338 E(NCS )=0.000 E(NOE )=37.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2404.478 E(kin)=7228.803 temperature=500.337 | | Etotal =-9633.281 grad(E)=34.471 E(BOND)=2218.008 E(ANGL)=1980.204 | | E(DIHE)=1492.324 E(IMPR)=159.755 E(VDW )=464.714 E(ELEC)=-15990.528 | | E(HARM)=0.000 E(CDIH)=12.039 E(NCS )=0.000 E(NOE )=30.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.329 E(kin)=43.070 temperature=2.981 | | Etotal =45.067 grad(E)=0.290 E(BOND)=32.286 E(ANGL)=32.499 | | E(DIHE)=18.704 E(IMPR)=3.567 E(VDW )=32.523 E(ELEC)=36.006 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=5.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1965.379 E(kin)=7235.950 temperature=500.832 | | Etotal =-9201.329 grad(E)=34.651 E(BOND)=2239.155 E(ANGL)=1996.116 | | E(DIHE)=1570.572 E(IMPR)=169.873 E(VDW )=562.717 E(ELEC)=-15789.621 | | E(HARM)=0.000 E(CDIH)=14.059 E(NCS )=0.000 E(NOE )=35.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=543.453 E(kin)=53.922 temperature=3.732 | | Etotal =531.129 grad(E)=0.689 E(BOND)=73.561 E(ANGL)=53.520 | | E(DIHE)=86.847 E(IMPR)=12.996 E(VDW )=90.407 E(ELEC)=373.353 | | E(HARM)=0.000 E(CDIH)=4.871 E(NCS )=0.000 E(NOE )=7.852 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 584214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583571 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2520.465 E(kin)=7184.486 temperature=497.270 | | Etotal =-9704.951 grad(E)=34.457 E(BOND)=2255.135 E(ANGL)=1953.738 | | E(DIHE)=1473.973 E(IMPR)=179.210 E(VDW )=513.412 E(ELEC)=-16129.083 | | E(HARM)=0.000 E(CDIH)=18.695 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2496.123 E(kin)=7236.879 temperature=500.896 | | Etotal =-9733.003 grad(E)=34.263 E(BOND)=2207.226 E(ANGL)=1960.343 | | E(DIHE)=1464.806 E(IMPR)=171.956 E(VDW )=506.478 E(ELEC)=-16088.837 | | E(HARM)=0.000 E(CDIH)=13.204 E(NCS )=0.000 E(NOE )=31.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.322 E(kin)=45.563 temperature=3.154 | | Etotal =53.550 grad(E)=0.375 E(BOND)=38.353 E(ANGL)=36.672 | | E(DIHE)=8.696 E(IMPR)=6.415 E(VDW )=23.204 E(ELEC)=43.336 | | E(HARM)=0.000 E(CDIH)=4.215 E(NCS )=0.000 E(NOE )=1.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1987.493 E(kin)=7235.989 temperature=500.834 | | Etotal =-9223.482 grad(E)=34.635 E(BOND)=2237.824 E(ANGL)=1994.625 | | E(DIHE)=1566.165 E(IMPR)=169.960 E(VDW )=560.373 E(ELEC)=-15802.089 | | E(HARM)=0.000 E(CDIH)=14.024 E(NCS )=0.000 E(NOE )=35.635 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=542.544 E(kin)=53.600 temperature=3.710 | | Etotal =530.802 grad(E)=0.683 E(BOND)=72.717 E(ANGL)=53.406 | | E(DIHE)=87.624 E(IMPR)=12.796 E(VDW )=89.340 E(ELEC)=370.456 | | E(HARM)=0.000 E(CDIH)=4.848 E(NCS )=0.000 E(NOE )=7.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582839 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2525.561 E(kin)=7265.985 temperature=502.910 | | Etotal =-9791.546 grad(E)=34.551 E(BOND)=2233.511 E(ANGL)=1951.361 | | E(DIHE)=1473.319 E(IMPR)=164.968 E(VDW )=428.910 E(ELEC)=-16086.411 | | E(HARM)=0.000 E(CDIH)=6.552 E(NCS )=0.000 E(NOE )=36.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2467.714 E(kin)=7227.601 temperature=500.254 | | Etotal =-9695.315 grad(E)=34.301 E(BOND)=2207.906 E(ANGL)=1989.306 | | E(DIHE)=1485.065 E(IMPR)=167.197 E(VDW )=504.927 E(ELEC)=-16097.508 | | E(HARM)=0.000 E(CDIH)=11.578 E(NCS )=0.000 E(NOE )=36.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.400 E(kin)=42.752 temperature=2.959 | | Etotal =56.359 grad(E)=0.250 E(BOND)=36.112 E(ANGL)=34.709 | | E(DIHE)=9.542 E(IMPR)=6.626 E(VDW )=30.756 E(ELEC)=36.611 | | E(HARM)=0.000 E(CDIH)=3.476 E(NCS )=0.000 E(NOE )=5.360 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-2006.702 E(kin)=7235.653 temperature=500.811 | | Etotal =-9242.355 grad(E)=34.622 E(BOND)=2236.628 E(ANGL)=1994.413 | | E(DIHE)=1562.921 E(IMPR)=169.849 E(VDW )=558.156 E(ELEC)=-15813.905 | | E(HARM)=0.000 E(CDIH)=13.926 E(NCS )=0.000 E(NOE )=35.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=539.892 E(kin)=53.234 temperature=3.685 | | Etotal =528.352 grad(E)=0.674 E(BOND)=71.853 E(ANGL)=52.795 | | E(DIHE)=87.333 E(IMPR)=12.619 E(VDW )=88.421 E(ELEC)=367.632 | | E(HARM)=0.000 E(CDIH)=4.825 E(NCS )=0.000 E(NOE )=7.658 | | 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 582719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581369 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2426.445 E(kin)=7186.618 temperature=497.417 | | Etotal =-9613.063 grad(E)=34.536 E(BOND)=2223.385 E(ANGL)=1990.000 | | E(DIHE)=1466.647 E(IMPR)=168.817 E(VDW )=508.203 E(ELEC)=-16026.144 | | E(HARM)=0.000 E(CDIH)=24.251 E(NCS )=0.000 E(NOE )=31.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2497.622 E(kin)=7208.559 temperature=498.936 | | Etotal =-9706.180 grad(E)=34.248 E(BOND)=2195.189 E(ANGL)=1941.330 | | E(DIHE)=1480.300 E(IMPR)=173.373 E(VDW )=429.262 E(ELEC)=-15973.212 | | E(HARM)=0.000 E(CDIH)=11.122 E(NCS )=0.000 E(NOE )=36.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.155 E(kin)=44.456 temperature=3.077 | | Etotal =54.434 grad(E)=0.209 E(BOND)=31.138 E(ANGL)=36.119 | | E(DIHE)=11.374 E(IMPR)=7.953 E(VDW )=49.929 E(ELEC)=50.379 | | E(HARM)=0.000 E(CDIH)=4.081 E(NCS )=0.000 E(NOE )=3.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2025.584 E(kin)=7234.611 temperature=500.739 | | Etotal =-9260.195 grad(E)=34.607 E(BOND)=2235.034 E(ANGL)=1992.371 | | E(DIHE)=1559.743 E(IMPR)=169.985 E(VDW )=553.198 E(ELEC)=-15820.033 | | E(HARM)=0.000 E(CDIH)=13.818 E(NCS )=0.000 E(NOE )=35.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=537.796 E(kin)=53.179 temperature=3.681 | | Etotal =525.823 grad(E)=0.666 E(BOND)=71.169 E(ANGL)=53.240 | | E(DIHE)=87.127 E(IMPR)=12.490 E(VDW )=90.707 E(ELEC)=361.927 | | E(HARM)=0.000 E(CDIH)=4.828 E(NCS )=0.000 E(NOE )=7.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580434 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2520.428 E(kin)=7292.859 temperature=504.770 | | Etotal =-9813.287 grad(E)=34.372 E(BOND)=2213.379 E(ANGL)=1959.928 | | E(DIHE)=1475.170 E(IMPR)=170.633 E(VDW )=523.470 E(ELEC)=-16196.411 | | E(HARM)=0.000 E(CDIH)=11.055 E(NCS )=0.000 E(NOE )=29.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2484.590 E(kin)=7239.007 temperature=501.043 | | Etotal =-9723.597 grad(E)=34.232 E(BOND)=2202.056 E(ANGL)=1987.694 | | E(DIHE)=1467.189 E(IMPR)=171.426 E(VDW )=479.510 E(ELEC)=-16082.390 | | E(HARM)=0.000 E(CDIH)=13.240 E(NCS )=0.000 E(NOE )=37.677 | | 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)=37.934 E(kin)=39.373 temperature=2.725 | | Etotal =51.617 grad(E)=0.289 E(BOND)=47.386 E(ANGL)=27.351 | | E(DIHE)=9.137 E(IMPR)=5.091 E(VDW )=52.781 E(ELEC)=67.811 | | E(HARM)=0.000 E(CDIH)=4.676 E(NCS )=0.000 E(NOE )=4.528 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-2042.584 E(kin)=7234.774 temperature=500.750 | | Etotal =-9277.358 grad(E)=34.593 E(BOND)=2233.813 E(ANGL)=1992.198 | | E(DIHE)=1556.315 E(IMPR)=170.038 E(VDW )=550.469 E(ELEC)=-15829.750 | | E(HARM)=0.000 E(CDIH)=13.797 E(NCS )=0.000 E(NOE )=35.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=534.865 E(kin)=52.739 temperature=3.650 | | Etotal =523.457 grad(E)=0.660 E(BOND)=70.706 E(ANGL)=52.517 | | E(DIHE)=87.284 E(IMPR)=12.299 E(VDW )=90.664 E(ELEC)=358.838 | | E(HARM)=0.000 E(CDIH)=4.824 E(NCS )=0.000 E(NOE )=7.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2543.771 E(kin)=7220.476 temperature=499.761 | | Etotal =-9764.247 grad(E)=34.219 E(BOND)=2181.612 E(ANGL)=2017.138 | | E(DIHE)=1494.352 E(IMPR)=172.988 E(VDW )=519.381 E(ELEC)=-16204.349 | | E(HARM)=0.000 E(CDIH)=12.281 E(NCS )=0.000 E(NOE )=42.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2562.919 E(kin)=7223.279 temperature=499.955 | | Etotal =-9786.198 grad(E)=34.299 E(BOND)=2201.939 E(ANGL)=1968.284 | | E(DIHE)=1487.456 E(IMPR)=172.167 E(VDW )=489.026 E(ELEC)=-16147.810 | | E(HARM)=0.000 E(CDIH)=13.394 E(NCS )=0.000 E(NOE )=29.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.921 E(kin)=28.355 temperature=1.963 | | Etotal =29.508 grad(E)=0.216 E(BOND)=38.580 E(ANGL)=26.940 | | E(DIHE)=5.383 E(IMPR)=4.825 E(VDW )=37.842 E(ELEC)=53.397 | | E(HARM)=0.000 E(CDIH)=3.882 E(NCS )=0.000 E(NOE )=5.471 | | E(COUP)=0.000 E(CARB)=0.000 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)=-2061.167 E(kin)=7234.364 temperature=500.722 | | Etotal =-9295.531 grad(E)=34.583 E(BOND)=2232.674 E(ANGL)=1991.344 | | E(DIHE)=1553.856 E(IMPR)=170.114 E(VDW )=548.274 E(ELEC)=-15841.109 | | E(HARM)=0.000 E(CDIH)=13.782 E(NCS )=0.000 E(NOE )=35.533 | | 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 1400 steps ----------------------- | E(kin)+E(total)=534.033 E(kin)=52.109 temperature=3.607 | | Etotal =522.655 grad(E)=0.652 E(BOND)=70.064 E(ANGL)=52.011 | | E(DIHE)=86.665 E(IMPR)=12.118 E(VDW )=90.042 E(ELEC)=357.424 | | E(HARM)=0.000 E(CDIH)=4.794 E(NCS )=0.000 E(NOE )=7.490 | | 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 578487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577658 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2515.305 E(kin)=7170.080 temperature=496.272 | | Etotal =-9685.386 grad(E)=34.818 E(BOND)=2220.300 E(ANGL)=1951.112 | | E(DIHE)=1470.642 E(IMPR)=165.433 E(VDW )=448.223 E(ELEC)=-15983.946 | | E(HARM)=0.000 E(CDIH)=10.715 E(NCS )=0.000 E(NOE )=32.134 | | 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)=-2556.243 E(kin)=7220.580 temperature=499.768 | | Etotal =-9776.823 grad(E)=34.444 E(BOND)=2212.747 E(ANGL)=1951.590 | | E(DIHE)=1486.028 E(IMPR)=166.151 E(VDW )=416.663 E(ELEC)=-16055.692 | | E(HARM)=0.000 E(CDIH)=11.260 E(NCS )=0.000 E(NOE )=34.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.774 E(kin)=47.593 temperature=3.294 | | Etotal =59.944 grad(E)=0.182 E(BOND)=37.448 E(ANGL)=30.492 | | E(DIHE)=13.431 E(IMPR)=4.675 E(VDW )=36.029 E(ELEC)=56.789 | | E(HARM)=0.000 E(CDIH)=3.882 E(NCS )=0.000 E(NOE )=4.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2078.239 E(kin)=7233.888 temperature=500.689 | | Etotal =-9312.127 grad(E)=34.578 E(BOND)=2231.987 E(ANGL)=1989.973 | | E(DIHE)=1551.517 E(IMPR)=169.978 E(VDW )=543.736 E(ELEC)=-15848.508 | | E(HARM)=0.000 E(CDIH)=13.695 E(NCS )=0.000 E(NOE )=35.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=532.517 E(kin)=52.020 temperature=3.601 | | Etotal =521.138 grad(E)=0.642 E(BOND)=69.291 E(ANGL)=51.928 | | E(DIHE)=86.088 E(IMPR)=11.961 E(VDW )=91.921 E(ELEC)=353.540 | | E(HARM)=0.000 E(CDIH)=4.788 E(NCS )=0.000 E(NOE )=7.418 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 577178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576464 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2428.698 E(kin)=7223.353 temperature=499.960 | | Etotal =-9652.051 grad(E)=34.529 E(BOND)=2177.347 E(ANGL)=2001.190 | | E(DIHE)=1472.808 E(IMPR)=178.022 E(VDW )=427.163 E(ELEC)=-15940.691 | | E(HARM)=0.000 E(CDIH)=10.989 E(NCS )=0.000 E(NOE )=21.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2442.911 E(kin)=7214.590 temperature=499.353 | | Etotal =-9657.501 grad(E)=34.591 E(BOND)=2225.588 E(ANGL)=1944.736 | | E(DIHE)=1487.928 E(IMPR)=170.380 E(VDW )=428.872 E(ELEC)=-15958.864 | | E(HARM)=0.000 E(CDIH)=15.673 E(NCS )=0.000 E(NOE )=28.186 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.458 E(kin)=32.126 temperature=2.224 | | Etotal =34.528 grad(E)=0.221 E(BOND)=44.946 E(ANGL)=31.939 | | E(DIHE)=7.203 E(IMPR)=4.900 E(VDW )=18.631 E(ELEC)=44.152 | | E(HARM)=0.000 E(CDIH)=3.520 E(NCS )=0.000 E(NOE )=3.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2090.394 E(kin)=7233.245 temperature=500.644 | | Etotal =-9323.639 grad(E)=34.579 E(BOND)=2231.774 E(ANGL)=1988.465 | | E(DIHE)=1549.397 E(IMPR)=169.991 E(VDW )=539.907 E(ELEC)=-15852.187 | | E(HARM)=0.000 E(CDIH)=13.761 E(NCS )=0.000 E(NOE )=35.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=527.668 E(kin)=51.598 temperature=3.571 | | Etotal =516.155 grad(E)=0.632 E(BOND)=68.629 E(ANGL)=52.025 | | E(DIHE)=85.417 E(IMPR)=11.794 E(VDW )=92.760 E(ELEC)=348.255 | | E(HARM)=0.000 E(CDIH)=4.764 E(NCS )=0.000 E(NOE )=7.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575503 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2380.088 E(kin)=7249.236 temperature=501.751 | | Etotal =-9629.324 grad(E)=34.590 E(BOND)=2175.756 E(ANGL)=1984.721 | | E(DIHE)=1499.264 E(IMPR)=158.791 E(VDW )=523.007 E(ELEC)=-16030.153 | | E(HARM)=0.000 E(CDIH)=19.267 E(NCS )=0.000 E(NOE )=40.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2391.253 E(kin)=7218.788 temperature=499.644 | | Etotal =-9610.040 grad(E)=34.652 E(BOND)=2234.544 E(ANGL)=2020.919 | | E(DIHE)=1483.664 E(IMPR)=170.781 E(VDW )=452.540 E(ELEC)=-16020.917 | | E(HARM)=0.000 E(CDIH)=15.537 E(NCS )=0.000 E(NOE )=32.891 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.662 E(kin)=38.426 temperature=2.660 | | Etotal =38.855 grad(E)=0.235 E(BOND)=33.843 E(ANGL)=34.021 | | E(DIHE)=16.271 E(IMPR)=5.371 E(VDW )=62.085 E(ELEC)=65.205 | | E(HARM)=0.000 E(CDIH)=4.694 E(NCS )=0.000 E(NOE )=6.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2100.100 E(kin)=7232.779 temperature=500.612 | | Etotal =-9332.878 grad(E)=34.581 E(BOND)=2231.863 E(ANGL)=1989.512 | | E(DIHE)=1547.277 E(IMPR)=170.016 E(VDW )=537.089 E(ELEC)=-15857.630 | | E(HARM)=0.000 E(CDIH)=13.819 E(NCS )=0.000 E(NOE )=35.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=521.816 E(kin)=51.289 temperature=3.550 | | Etotal =510.324 grad(E)=0.624 E(BOND)=67.787 E(ANGL)=51.861 | | E(DIHE)=84.878 E(IMPR)=11.643 E(VDW )=93.218 E(ELEC)=344.086 | | E(HARM)=0.000 E(CDIH)=4.772 E(NCS )=0.000 E(NOE )=7.432 | | 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 575391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574838 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2434.679 E(kin)=7239.826 temperature=501.100 | | Etotal =-9674.505 grad(E)=34.469 E(BOND)=2181.935 E(ANGL)=1949.061 | | E(DIHE)=1493.706 E(IMPR)=157.268 E(VDW )=444.166 E(ELEC)=-15954.544 | | E(HARM)=0.000 E(CDIH)=17.032 E(NCS )=0.000 E(NOE )=36.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2402.932 E(kin)=7230.414 temperature=500.448 | | Etotal =-9633.346 grad(E)=34.607 E(BOND)=2234.510 E(ANGL)=1994.403 | | E(DIHE)=1486.663 E(IMPR)=165.254 E(VDW )=516.461 E(ELEC)=-16081.972 | | E(HARM)=0.000 E(CDIH)=15.663 E(NCS )=0.000 E(NOE )=35.672 | | 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)=15.994 E(kin)=34.129 temperature=2.362 | | Etotal =38.781 grad(E)=0.263 E(BOND)=37.309 E(ANGL)=33.283 | | E(DIHE)=10.974 E(IMPR)=4.753 E(VDW )=47.697 E(ELEC)=49.608 | | E(HARM)=0.000 E(CDIH)=5.679 E(NCS )=0.000 E(NOE )=4.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2109.563 E(kin)=7232.705 temperature=500.607 | | Etotal =-9342.268 grad(E)=34.582 E(BOND)=2231.946 E(ANGL)=1989.665 | | E(DIHE)=1545.383 E(IMPR)=169.868 E(VDW )=536.444 E(ELEC)=-15864.640 | | E(HARM)=0.000 E(CDIH)=13.876 E(NCS )=0.000 E(NOE )=35.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=516.301 E(kin)=50.843 temperature=3.519 | | Etotal =505.047 grad(E)=0.615 E(BOND)=67.047 E(ANGL)=51.389 | | E(DIHE)=84.226 E(IMPR)=11.520 E(VDW )=92.206 E(ELEC)=341.022 | | E(HARM)=0.000 E(CDIH)=4.814 E(NCS )=0.000 E(NOE )=7.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574376 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2329.032 E(kin)=7240.620 temperature=501.155 | | Etotal =-9569.652 grad(E)=34.313 E(BOND)=2194.107 E(ANGL)=1915.941 | | E(DIHE)=1500.704 E(IMPR)=153.094 E(VDW )=363.816 E(ELEC)=-15736.225 | | E(HARM)=0.000 E(CDIH)=11.503 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2406.553 E(kin)=7210.419 temperature=499.064 | | Etotal =-9616.972 grad(E)=34.562 E(BOND)=2231.525 E(ANGL)=1954.520 | | E(DIHE)=1488.678 E(IMPR)=162.674 E(VDW )=402.061 E(ELEC)=-15901.858 | | E(HARM)=0.000 E(CDIH)=13.211 E(NCS )=0.000 E(NOE )=32.217 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.754 E(kin)=40.604 temperature=2.810 | | Etotal =58.986 grad(E)=0.207 E(BOND)=38.778 E(ANGL)=34.273 | | E(DIHE)=8.722 E(IMPR)=6.179 E(VDW )=42.258 E(ELEC)=84.555 | | E(HARM)=0.000 E(CDIH)=4.483 E(NCS )=0.000 E(NOE )=5.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2118.563 E(kin)=7232.029 temperature=500.560 | | Etotal =-9350.592 grad(E)=34.581 E(BOND)=2231.933 E(ANGL)=1988.600 | | E(DIHE)=1543.664 E(IMPR)=169.650 E(VDW )=532.372 E(ELEC)=-15865.768 | | E(HARM)=0.000 E(CDIH)=13.856 E(NCS )=0.000 E(NOE )=35.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=511.005 E(kin)=50.707 temperature=3.510 | | Etotal =499.666 grad(E)=0.607 E(BOND)=66.367 E(ANGL)=51.310 | | E(DIHE)=83.522 E(IMPR)=11.462 E(VDW )=93.963 E(ELEC)=336.198 | | E(HARM)=0.000 E(CDIH)=4.806 E(NCS )=0.000 E(NOE )=7.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574360 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2261.210 E(kin)=7306.931 temperature=505.744 | | Etotal =-9568.141 grad(E)=34.302 E(BOND)=2216.502 E(ANGL)=1951.618 | | E(DIHE)=1491.953 E(IMPR)=162.779 E(VDW )=345.246 E(ELEC)=-15785.752 | | E(HARM)=0.000 E(CDIH)=18.057 E(NCS )=0.000 E(NOE )=31.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2276.047 E(kin)=7217.235 temperature=499.536 | | Etotal =-9493.282 grad(E)=34.762 E(BOND)=2248.039 E(ANGL)=1981.317 | | E(DIHE)=1480.007 E(IMPR)=165.890 E(VDW )=349.256 E(ELEC)=-15759.973 | | E(HARM)=0.000 E(CDIH)=12.438 E(NCS )=0.000 E(NOE )=29.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.078 E(kin)=42.651 temperature=2.952 | | Etotal =54.299 grad(E)=0.321 E(BOND)=29.348 E(ANGL)=38.058 | | E(DIHE)=9.631 E(IMPR)=5.921 E(VDW )=14.340 E(ELEC)=37.390 | | E(HARM)=0.000 E(CDIH)=3.227 E(NCS )=0.000 E(NOE )=3.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2123.195 E(kin)=7231.594 temperature=500.530 | | Etotal =-9354.789 grad(E)=34.587 E(BOND)=2232.407 E(ANGL)=1988.386 | | E(DIHE)=1541.792 E(IMPR)=169.539 E(VDW )=526.986 E(ELEC)=-15862.657 | | E(HARM)=0.000 E(CDIH)=13.814 E(NCS )=0.000 E(NOE )=34.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=504.182 E(kin)=50.550 temperature=3.499 | | Etotal =492.941 grad(E)=0.601 E(BOND)=65.634 E(ANGL)=50.984 | | E(DIHE)=83.001 E(IMPR)=11.355 E(VDW )=97.635 E(ELEC)=331.761 | | E(HARM)=0.000 E(CDIH)=4.773 E(NCS )=0.000 E(NOE )=7.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575301 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2345.087 E(kin)=7136.084 temperature=493.919 | | Etotal =-9481.171 grad(E)=34.876 E(BOND)=2296.125 E(ANGL)=1944.890 | | E(DIHE)=1482.701 E(IMPR)=162.625 E(VDW )=385.617 E(ELEC)=-15802.130 | | E(HARM)=0.000 E(CDIH)=7.019 E(NCS )=0.000 E(NOE )=41.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2344.336 E(kin)=7230.734 temperature=500.470 | | Etotal =-9575.070 grad(E)=34.729 E(BOND)=2246.377 E(ANGL)=1979.304 | | E(DIHE)=1465.393 E(IMPR)=160.580 E(VDW )=339.405 E(ELEC)=-15817.504 | | E(HARM)=0.000 E(CDIH)=12.656 E(NCS )=0.000 E(NOE )=38.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.478 E(kin)=53.095 temperature=3.675 | | Etotal =61.244 grad(E)=0.306 E(BOND)=32.544 E(ANGL)=39.771 | | E(DIHE)=8.514 E(IMPR)=2.950 E(VDW )=22.132 E(ELEC)=29.228 | | E(HARM)=0.000 E(CDIH)=4.419 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 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2129.513 E(kin)=7231.570 temperature=500.528 | | Etotal =-9361.083 grad(E)=34.591 E(BOND)=2232.806 E(ANGL)=1988.126 | | E(DIHE)=1539.609 E(IMPR)=169.283 E(VDW )=521.627 E(ELEC)=-15861.366 | | E(HARM)=0.000 E(CDIH)=13.781 E(NCS )=0.000 E(NOE )=35.051 | | 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 1750 steps ----------------------- | E(kin)+E(total)=498.350 E(kin)=50.625 temperature=3.504 | | Etotal =487.342 grad(E)=0.596 E(BOND)=64.965 E(ANGL)=50.721 | | E(DIHE)=82.803 E(IMPR)=11.302 E(VDW )=101.247 E(ELEC)=327.111 | | E(HARM)=0.000 E(CDIH)=4.767 E(NCS )=0.000 E(NOE )=7.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577282 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2304.020 E(kin)=7247.151 temperature=501.607 | | Etotal =-9551.171 grad(E)=34.515 E(BOND)=2217.729 E(ANGL)=1967.284 | | E(DIHE)=1497.685 E(IMPR)=150.903 E(VDW )=426.895 E(ELEC)=-15858.179 | | E(HARM)=0.000 E(CDIH)=14.502 E(NCS )=0.000 E(NOE )=32.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2306.726 E(kin)=7221.210 temperature=499.811 | | Etotal =-9527.936 grad(E)=34.733 E(BOND)=2255.205 E(ANGL)=1958.257 | | E(DIHE)=1488.685 E(IMPR)=159.877 E(VDW )=450.791 E(ELEC)=-15885.686 | | E(HARM)=0.000 E(CDIH)=9.936 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 50 steps ----------------------- | E(kin)+E(total)=11.896 E(kin)=31.692 temperature=2.194 | | Etotal =33.174 grad(E)=0.272 E(BOND)=34.791 E(ANGL)=31.050 | | E(DIHE)=9.530 E(IMPR)=6.402 E(VDW )=20.845 E(ELEC)=49.258 | | E(HARM)=0.000 E(CDIH)=3.805 E(NCS )=0.000 E(NOE )=6.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2134.436 E(kin)=7231.282 temperature=500.508 | | Etotal =-9365.717 grad(E)=34.595 E(BOND)=2233.428 E(ANGL)=1987.296 | | E(DIHE)=1538.195 E(IMPR)=169.022 E(VDW )=519.659 E(ELEC)=-15862.042 | | E(HARM)=0.000 E(CDIH)=13.674 E(NCS )=0.000 E(NOE )=35.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=492.246 E(kin)=50.224 temperature=3.476 | | Etotal =481.339 grad(E)=0.589 E(BOND)=64.423 E(ANGL)=50.517 | | E(DIHE)=82.088 E(IMPR)=11.301 E(VDW )=100.567 E(ELEC)=322.665 | | E(HARM)=0.000 E(CDIH)=4.785 E(NCS )=0.000 E(NOE )=7.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578066 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2361.614 E(kin)=7239.760 temperature=501.095 | | Etotal =-9601.374 grad(E)=34.695 E(BOND)=2207.390 E(ANGL)=1967.481 | | E(DIHE)=1487.149 E(IMPR)=159.668 E(VDW )=487.772 E(ELEC)=-15975.850 | | E(HARM)=0.000 E(CDIH)=24.617 E(NCS )=0.000 E(NOE )=40.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2353.845 E(kin)=7230.905 temperature=500.482 | | Etotal =-9584.750 grad(E)=34.765 E(BOND)=2261.027 E(ANGL)=1979.538 | | E(DIHE)=1494.059 E(IMPR)=158.594 E(VDW )=422.568 E(ELEC)=-15945.302 | | E(HARM)=0.000 E(CDIH)=11.913 E(NCS )=0.000 E(NOE )=32.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.349 E(kin)=34.043 temperature=2.356 | | Etotal =44.875 grad(E)=0.253 E(BOND)=34.483 E(ANGL)=28.835 | | E(DIHE)=9.907 E(IMPR)=3.082 E(VDW )=43.515 E(ELEC)=61.216 | | E(HARM)=0.000 E(CDIH)=4.319 E(NCS )=0.000 E(NOE )=4.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2140.366 E(kin)=7231.272 temperature=500.508 | | Etotal =-9371.637 grad(E)=34.599 E(BOND)=2234.174 E(ANGL)=1987.087 | | E(DIHE)=1537.002 E(IMPR)=168.740 E(VDW )=517.035 E(ELEC)=-15864.292 | | E(HARM)=0.000 E(CDIH)=13.627 E(NCS )=0.000 E(NOE )=34.991 | | 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 1850 steps ----------------------- | E(kin)+E(total)=486.887 E(kin)=49.856 temperature=3.451 | | Etotal =476.174 grad(E)=0.584 E(BOND)=63.956 E(ANGL)=50.071 | | E(DIHE)=81.303 E(IMPR)=11.286 E(VDW )=100.695 E(ELEC)=318.720 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=7.226 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 578214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578694 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2422.838 E(kin)=7339.921 temperature=508.028 | | Etotal =-9762.759 grad(E)=34.472 E(BOND)=2188.288 E(ANGL)=1955.477 | | E(DIHE)=1478.246 E(IMPR)=152.443 E(VDW )=418.546 E(ELEC)=-16004.448 | | E(HARM)=0.000 E(CDIH)=14.959 E(NCS )=0.000 E(NOE )=33.730 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2383.442 E(kin)=7234.413 temperature=500.725 | | Etotal =-9617.855 grad(E)=34.786 E(BOND)=2248.943 E(ANGL)=1974.711 | | E(DIHE)=1474.831 E(IMPR)=156.732 E(VDW )=454.265 E(ELEC)=-15975.993 | | E(HARM)=0.000 E(CDIH)=12.937 E(NCS )=0.000 E(NOE )=35.718 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.123 E(kin)=31.910 temperature=2.209 | | Etotal =39.990 grad(E)=0.227 E(BOND)=28.013 E(ANGL)=30.379 | | E(DIHE)=8.254 E(IMPR)=2.995 E(VDW )=39.887 E(ELEC)=38.398 | | E(HARM)=0.000 E(CDIH)=4.226 E(NCS )=0.000 E(NOE )=7.220 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-2146.762 E(kin)=7231.354 temperature=500.513 | | Etotal =-9378.117 grad(E)=34.604 E(BOND)=2234.563 E(ANGL)=1986.761 | | E(DIHE)=1535.366 E(IMPR)=168.424 E(VDW )=515.383 E(ELEC)=-15867.232 | | E(HARM)=0.000 E(CDIH)=13.609 E(NCS )=0.000 E(NOE )=35.010 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=482.020 E(kin)=49.470 temperature=3.424 | | Etotal =471.561 grad(E)=0.578 E(BOND)=63.316 E(ANGL)=49.692 | | E(DIHE)=80.852 E(IMPR)=11.312 E(VDW )=100.077 E(ELEC)=315.068 | | E(HARM)=0.000 E(CDIH)=4.769 E(NCS )=0.000 E(NOE )=7.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578694 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2341.260 E(kin)=7261.770 temperature=502.619 | | Etotal =-9603.030 grad(E)=34.528 E(BOND)=2228.765 E(ANGL)=2024.929 | | E(DIHE)=1464.515 E(IMPR)=155.631 E(VDW )=397.202 E(ELEC)=-15924.006 | | E(HARM)=0.000 E(CDIH)=11.050 E(NCS )=0.000 E(NOE )=38.885 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2425.699 E(kin)=7212.119 temperature=499.182 | | Etotal =-9637.818 grad(E)=34.667 E(BOND)=2238.470 E(ANGL)=1977.103 | | E(DIHE)=1471.843 E(IMPR)=158.229 E(VDW )=477.377 E(ELEC)=-16008.319 | | E(HARM)=0.000 E(CDIH)=13.731 E(NCS )=0.000 E(NOE )=33.747 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.838 E(kin)=33.737 temperature=2.335 | | Etotal =64.616 grad(E)=0.180 E(BOND)=28.064 E(ANGL)=32.518 | | E(DIHE)=9.676 E(IMPR)=3.652 E(VDW )=36.564 E(ELEC)=66.103 | | E(HARM)=0.000 E(CDIH)=2.384 E(NCS )=0.000 E(NOE )=6.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2153.915 E(kin)=7230.861 temperature=500.479 | | Etotal =-9384.776 grad(E)=34.606 E(BOND)=2234.663 E(ANGL)=1986.513 | | E(DIHE)=1533.737 E(IMPR)=168.163 E(VDW )=514.409 E(ELEC)=-15870.849 | | E(HARM)=0.000 E(CDIH)=13.612 E(NCS )=0.000 E(NOE )=34.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=477.908 E(kin)=49.223 temperature=3.407 | | Etotal =467.397 grad(E)=0.571 E(BOND)=62.663 E(ANGL)=49.350 | | E(DIHE)=80.453 E(IMPR)=11.297 E(VDW )=99.141 E(ELEC)=311.981 | | E(HARM)=0.000 E(CDIH)=4.723 E(NCS )=0.000 E(NOE )=7.210 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 578826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579109 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2357.240 E(kin)=7128.727 temperature=493.410 | | Etotal =-9485.967 grad(E)=34.372 E(BOND)=2273.325 E(ANGL)=1989.399 | | E(DIHE)=1473.022 E(IMPR)=157.236 E(VDW )=449.171 E(ELEC)=-15871.821 | | E(HARM)=0.000 E(CDIH)=15.580 E(NCS )=0.000 E(NOE )=28.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2418.200 E(kin)=7221.031 temperature=499.799 | | Etotal =-9639.231 grad(E)=34.572 E(BOND)=2232.891 E(ANGL)=1988.171 | | E(DIHE)=1460.811 E(IMPR)=154.931 E(VDW )=392.021 E(ELEC)=-15915.740 | | E(HARM)=0.000 E(CDIH)=12.158 E(NCS )=0.000 E(NOE )=35.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.237 E(kin)=56.734 temperature=3.927 | | Etotal =70.111 grad(E)=0.332 E(BOND)=37.851 E(ANGL)=44.696 | | E(DIHE)=8.696 E(IMPR)=3.396 E(VDW )=28.276 E(ELEC)=49.193 | | E(HARM)=0.000 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=3.400 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2160.522 E(kin)=7230.615 temperature=500.462 | | Etotal =-9391.137 grad(E)=34.605 E(BOND)=2234.619 E(ANGL)=1986.555 | | E(DIHE)=1531.914 E(IMPR)=167.832 E(VDW )=511.349 E(ELEC)=-15871.972 | | E(HARM)=0.000 E(CDIH)=13.575 E(NCS )=0.000 E(NOE )=34.991 | | 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 2000 steps ----------------------- | E(kin)+E(total)=473.741 E(kin)=49.449 temperature=3.423 | | Etotal =463.357 grad(E)=0.566 E(BOND)=62.165 E(ANGL)=49.240 | | E(DIHE)=80.265 E(IMPR)=11.357 E(VDW )=99.842 E(ELEC)=308.234 | | E(HARM)=0.000 E(CDIH)=4.699 E(NCS )=0.000 E(NOE )=7.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 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: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4847 SELRPN: 0 atoms have been selected out of 4847 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 4847 SELRPN: 779 atoms have been selected out of 4847 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 4847 SELRPN: 779 atoms have been selected out of 4847 SELRPN: 779 atoms have been selected out of 4847 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 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 4847 SELRPN: 11 atoms have been selected out of 4847 SELRPN: 11 atoms have been selected out of 4847 SELRPN: 11 atoms have been selected out of 4847 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 4847 SELRPN: 9 atoms have been selected out of 4847 SELRPN: 9 atoms have been selected out of 4847 SELRPN: 9 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 96 atoms have been selected out of 4847 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 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= 14541 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 velocity [A/ps] : 0.00046 -0.01731 0.00439 ang. mom. [amu A/ps] : 198102.21039 15077.63383 57148.13148 kin. ener. [Kcal/mol] : 0.09241 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 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 12256 exclusions, 4145 interactions(1-4) and 8111 GB exclusions NBONDS: found 579137 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)=-1158.820 E(kin)=7262.971 temperature=502.702 | | Etotal =-8421.791 grad(E)=33.982 E(BOND)=2234.684 E(ANGL)=2047.307 | | E(DIHE)=2455.037 E(IMPR)=220.130 E(VDW )=449.171 E(ELEC)=-15871.821 | | E(HARM)=0.000 E(CDIH)=15.580 E(NCS )=0.000 E(NOE )=28.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577963 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1405.724 E(kin)=7241.481 temperature=501.214 | | Etotal =-8647.205 grad(E)=34.341 E(BOND)=2263.665 E(ANGL)=2054.651 | | E(DIHE)=2314.696 E(IMPR)=199.078 E(VDW )=407.636 E(ELEC)=-15921.645 | | E(HARM)=0.000 E(CDIH)=7.955 E(NCS )=0.000 E(NOE )=26.759 | | 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)=-1284.287 E(kin)=7254.949 temperature=502.147 | | Etotal =-8539.236 grad(E)=35.276 E(BOND)=2260.882 E(ANGL)=2095.752 | | E(DIHE)=2351.353 E(IMPR)=184.260 E(VDW )=394.081 E(ELEC)=-15869.987 | | E(HARM)=0.000 E(CDIH)=11.610 E(NCS )=0.000 E(NOE )=32.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.219 E(kin)=97.380 temperature=6.740 | | Etotal =156.578 grad(E)=0.848 E(BOND)=53.568 E(ANGL)=65.754 | | E(DIHE)=32.182 E(IMPR)=11.315 E(VDW )=34.246 E(ELEC)=34.890 | | E(HARM)=0.000 E(CDIH)=3.113 E(NCS )=0.000 E(NOE )=6.931 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 577783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576913 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1538.293 E(kin)=7229.709 temperature=500.400 | | Etotal =-8768.003 grad(E)=34.670 E(BOND)=2259.443 E(ANGL)=2035.796 | | E(DIHE)=2304.318 E(IMPR)=186.121 E(VDW )=467.995 E(ELEC)=-16063.806 | | E(HARM)=0.000 E(CDIH)=12.410 E(NCS )=0.000 E(NOE )=29.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1459.651 E(kin)=7241.586 temperature=501.222 | | Etotal =-8701.236 grad(E)=35.091 E(BOND)=2243.149 E(ANGL)=2029.207 | | E(DIHE)=2318.380 E(IMPR)=192.412 E(VDW )=472.288 E(ELEC)=-15999.233 | | E(HARM)=0.000 E(CDIH)=11.025 E(NCS )=0.000 E(NOE )=31.535 | | 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)=54.689 E(kin)=59.651 temperature=4.129 | | Etotal =79.128 grad(E)=0.465 E(BOND)=33.835 E(ANGL)=48.845 | | E(DIHE)=10.486 E(IMPR)=6.644 E(VDW )=22.932 E(ELEC)=53.320 | | E(HARM)=0.000 E(CDIH)=2.876 E(NCS )=0.000 E(NOE )=2.193 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1371.969 E(kin)=7248.267 temperature=501.684 | | Etotal =-8620.236 grad(E)=35.183 E(BOND)=2252.016 E(ANGL)=2062.479 | | E(DIHE)=2334.867 E(IMPR)=188.336 E(VDW )=433.185 E(ELEC)=-15934.610 | | E(HARM)=0.000 E(CDIH)=11.318 E(NCS )=0.000 E(NOE )=32.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=131.922 E(kin)=81.026 temperature=5.608 | | Etotal =148.155 grad(E)=0.690 E(BOND)=45.670 E(ANGL)=66.796 | | E(DIHE)=29.063 E(IMPR)=10.134 E(VDW )=48.769 E(ELEC)=78.780 | | E(HARM)=0.000 E(CDIH)=3.011 E(NCS )=0.000 E(NOE )=5.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576131 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1452.788 E(kin)=7302.401 temperature=505.431 | | Etotal =-8755.189 grad(E)=34.922 E(BOND)=2245.352 E(ANGL)=1996.680 | | E(DIHE)=2308.656 E(IMPR)=197.943 E(VDW )=451.868 E(ELEC)=-15995.210 | | E(HARM)=0.000 E(CDIH)=8.139 E(NCS )=0.000 E(NOE )=31.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1449.573 E(kin)=7216.098 temperature=499.457 | | Etotal =-8665.671 grad(E)=35.171 E(BOND)=2247.210 E(ANGL)=2030.896 | | E(DIHE)=2313.695 E(IMPR)=201.868 E(VDW )=454.392 E(ELEC)=-15960.997 | | E(HARM)=0.000 E(CDIH)=11.762 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 50 steps ----------------------- | E(kin)+E(total)=46.459 E(kin)=52.991 temperature=3.668 | | Etotal =64.588 grad(E)=0.426 E(BOND)=37.054 E(ANGL)=40.055 | | E(DIHE)=7.789 E(IMPR)=7.571 E(VDW )=21.080 E(ELEC)=47.618 | | E(HARM)=0.000 E(CDIH)=2.271 E(NCS )=0.000 E(NOE )=5.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1397.837 E(kin)=7237.544 temperature=500.942 | | Etotal =-8635.381 grad(E)=35.179 E(BOND)=2250.414 E(ANGL)=2051.952 | | E(DIHE)=2327.809 E(IMPR)=192.846 E(VDW )=440.254 E(ELEC)=-15943.406 | | E(HARM)=0.000 E(CDIH)=11.466 E(NCS )=0.000 E(NOE )=33.283 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=116.877 E(kin)=74.450 temperature=5.153 | | Etotal =128.384 grad(E)=0.614 E(BOND)=43.050 E(ANGL)=61.082 | | E(DIHE)=26.133 E(IMPR)=11.325 E(VDW )=42.822 E(ELEC)=71.050 | | E(HARM)=0.000 E(CDIH)=2.794 E(NCS )=0.000 E(NOE )=5.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573777 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1485.460 E(kin)=7217.446 temperature=499.551 | | Etotal =-8702.907 grad(E)=34.836 E(BOND)=2151.870 E(ANGL)=2026.479 | | E(DIHE)=2300.296 E(IMPR)=187.336 E(VDW )=467.261 E(ELEC)=-15877.254 | | E(HARM)=0.000 E(CDIH)=17.105 E(NCS )=0.000 E(NOE )=24.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1487.831 E(kin)=7226.103 temperature=500.150 | | Etotal =-8713.934 grad(E)=35.112 E(BOND)=2246.236 E(ANGL)=2004.628 | | E(DIHE)=2300.615 E(IMPR)=184.845 E(VDW )=443.512 E(ELEC)=-15938.156 | | E(HARM)=0.000 E(CDIH)=11.069 E(NCS )=0.000 E(NOE )=33.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.989 E(kin)=55.007 temperature=3.807 | | Etotal =57.862 grad(E)=0.274 E(BOND)=47.074 E(ANGL)=35.273 | | E(DIHE)=10.193 E(IMPR)=4.837 E(VDW )=27.182 E(ELEC)=40.781 | | E(HARM)=0.000 E(CDIH)=2.950 E(NCS )=0.000 E(NOE )=6.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1420.336 E(kin)=7234.684 temperature=500.744 | | Etotal =-8655.019 grad(E)=35.162 E(BOND)=2249.370 E(ANGL)=2040.121 | | E(DIHE)=2321.011 E(IMPR)=190.846 E(VDW )=441.068 E(ELEC)=-15942.093 | | E(HARM)=0.000 E(CDIH)=11.367 E(NCS )=0.000 E(NOE )=33.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=109.492 E(kin)=70.272 temperature=4.864 | | Etotal =119.816 grad(E)=0.550 E(BOND)=44.128 E(ANGL)=59.407 | | E(DIHE)=26.016 E(IMPR)=10.680 E(VDW )=39.522 E(ELEC)=64.861 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=5.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 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 4847 SELRPN: 779 atoms have been selected out of 4847 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 4847 SELRPN: 779 atoms have been selected out of 4847 SELRPN: 779 atoms have been selected out of 4847 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 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 4847 SELRPN: 11 atoms have been selected out of 4847 SELRPN: 11 atoms have been selected out of 4847 SELRPN: 11 atoms have been selected out of 4847 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 4847 SELRPN: 9 atoms have been selected out of 4847 SELRPN: 9 atoms have been selected out of 4847 SELRPN: 9 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 96 atoms have been selected out of 4847 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 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= 14541 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 velocity [A/ps] : -0.01888 0.06288 -0.04661 ang. mom. [amu A/ps] :-161968.57974 94971.66805-165269.89318 kin. ener. [Kcal/mol] : 1.87732 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 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)=-1814.558 E(kin)=6798.497 temperature=470.554 | | Etotal =-8613.055 grad(E)=34.354 E(BOND)=2111.390 E(ANGL)=2081.877 | | E(DIHE)=2300.296 E(IMPR)=262.270 E(VDW )=467.261 E(ELEC)=-15877.254 | | E(HARM)=0.000 E(CDIH)=17.105 E(NCS )=0.000 E(NOE )=24.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574870 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1970.344 E(kin)=6779.902 temperature=469.266 | | Etotal =-8750.246 grad(E)=34.955 E(BOND)=2239.982 E(ANGL)=1927.690 | | E(DIHE)=2295.415 E(IMPR)=237.200 E(VDW )=368.001 E(ELEC)=-15858.807 | | E(HARM)=0.000 E(CDIH)=9.873 E(NCS )=0.000 E(NOE )=30.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1912.030 E(kin)=6883.195 temperature=476.416 | | Etotal =-8795.225 grad(E)=34.346 E(BOND)=2181.019 E(ANGL)=1937.917 | | E(DIHE)=2304.539 E(IMPR)=228.072 E(VDW )=407.230 E(ELEC)=-15896.275 | | E(HARM)=0.000 E(CDIH)=11.660 E(NCS )=0.000 E(NOE )=30.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.091 E(kin)=67.554 temperature=4.676 | | Etotal =92.700 grad(E)=0.448 E(BOND)=37.673 E(ANGL)=63.217 | | E(DIHE)=8.300 E(IMPR)=13.499 E(VDW )=26.605 E(ELEC)=37.910 | | E(HARM)=0.000 E(CDIH)=4.066 E(NCS )=0.000 E(NOE )=3.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575075 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2081.225 E(kin)=6854.668 temperature=474.441 | | Etotal =-8935.894 grad(E)=34.526 E(BOND)=2170.512 E(ANGL)=1866.189 | | E(DIHE)=2289.963 E(IMPR)=226.259 E(VDW )=363.820 E(ELEC)=-15900.400 | | E(HARM)=0.000 E(CDIH)=11.659 E(NCS )=0.000 E(NOE )=36.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1999.605 E(kin)=6878.040 temperature=476.059 | | Etotal =-8877.644 grad(E)=34.238 E(BOND)=2174.681 E(ANGL)=1883.751 | | E(DIHE)=2291.944 E(IMPR)=237.303 E(VDW )=397.428 E(ELEC)=-15908.202 | | E(HARM)=0.000 E(CDIH)=12.588 E(NCS )=0.000 E(NOE )=32.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.020 E(kin)=38.890 temperature=2.692 | | Etotal =56.182 grad(E)=0.272 E(BOND)=30.583 E(ANGL)=38.719 | | E(DIHE)=7.783 E(IMPR)=6.839 E(VDW )=25.980 E(ELEC)=23.307 | | E(HARM)=0.000 E(CDIH)=3.414 E(NCS )=0.000 E(NOE )=3.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1955.817 E(kin)=6880.617 temperature=476.237 | | Etotal =-8836.435 grad(E)=34.292 E(BOND)=2177.850 E(ANGL)=1910.834 | | E(DIHE)=2298.241 E(IMPR)=232.688 E(VDW )=402.329 E(ELEC)=-15902.238 | | E(HARM)=0.000 E(CDIH)=12.124 E(NCS )=0.000 E(NOE )=31.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=72.972 E(kin)=55.178 temperature=3.819 | | Etotal =87.023 grad(E)=0.375 E(BOND)=34.458 E(ANGL)=59.002 | | E(DIHE)=10.218 E(IMPR)=11.653 E(VDW )=26.748 E(ELEC)=32.027 | | E(HARM)=0.000 E(CDIH)=3.783 E(NCS )=0.000 E(NOE )=3.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574492 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1954.038 E(kin)=6753.351 temperature=467.429 | | Etotal =-8707.389 grad(E)=34.833 E(BOND)=2171.446 E(ANGL)=2012.514 | | E(DIHE)=2285.048 E(IMPR)=214.805 E(VDW )=319.518 E(ELEC)=-15747.304 | | E(HARM)=0.000 E(CDIH)=13.050 E(NCS )=0.000 E(NOE )=23.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2032.843 E(kin)=6844.701 temperature=473.751 | | Etotal =-8877.544 grad(E)=34.197 E(BOND)=2167.839 E(ANGL)=1902.474 | | E(DIHE)=2287.504 E(IMPR)=220.952 E(VDW )=372.969 E(ELEC)=-15867.216 | | E(HARM)=0.000 E(CDIH)=10.432 E(NCS )=0.000 E(NOE )=27.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.594 E(kin)=47.000 temperature=3.253 | | Etotal =71.252 grad(E)=0.348 E(BOND)=31.006 E(ANGL)=42.403 | | E(DIHE)=5.810 E(IMPR)=7.837 E(VDW )=34.436 E(ELEC)=54.447 | | E(HARM)=0.000 E(CDIH)=3.228 E(NCS )=0.000 E(NOE )=5.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1981.492 E(kin)=6868.645 temperature=475.409 | | Etotal =-8850.138 grad(E)=34.260 E(BOND)=2174.513 E(ANGL)=1908.048 | | E(DIHE)=2294.662 E(IMPR)=228.776 E(VDW )=392.542 E(ELEC)=-15890.564 | | E(HARM)=0.000 E(CDIH)=11.560 E(NCS )=0.000 E(NOE )=30.326 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=75.420 E(kin)=55.252 temperature=3.824 | | Etotal =84.360 grad(E)=0.369 E(BOND)=33.679 E(ANGL)=54.182 | | E(DIHE)=10.318 E(IMPR)=11.900 E(VDW )=32.616 E(ELEC)=44.097 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=4.634 | | 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 574420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574911 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2058.564 E(kin)=6993.475 temperature=484.049 | | Etotal =-9052.040 grad(E)=34.061 E(BOND)=2110.801 E(ANGL)=1875.696 | | E(DIHE)=2282.424 E(IMPR)=216.703 E(VDW )=462.834 E(ELEC)=-16050.278 | | E(HARM)=0.000 E(CDIH)=14.335 E(NCS )=0.000 E(NOE )=35.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1979.202 E(kin)=6881.302 temperature=476.285 | | Etotal =-8860.504 grad(E)=34.252 E(BOND)=2181.472 E(ANGL)=1907.619 | | E(DIHE)=2299.618 E(IMPR)=217.323 E(VDW )=378.197 E(ELEC)=-15885.488 | | E(HARM)=0.000 E(CDIH)=11.783 E(NCS )=0.000 E(NOE )=28.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.221 E(kin)=54.154 temperature=3.748 | | Etotal =72.580 grad(E)=0.345 E(BOND)=37.847 E(ANGL)=39.603 | | E(DIHE)=8.182 E(IMPR)=6.837 E(VDW )=61.726 E(ELEC)=95.065 | | E(HARM)=0.000 E(CDIH)=6.652 E(NCS )=0.000 E(NOE )=3.880 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1980.920 E(kin)=6871.809 temperature=475.628 | | Etotal =-8852.729 grad(E)=34.258 E(BOND)=2176.253 E(ANGL)=1907.940 | | E(DIHE)=2295.901 E(IMPR)=225.913 E(VDW )=388.956 E(ELEC)=-15889.295 | | E(HARM)=0.000 E(CDIH)=11.616 E(NCS )=0.000 E(NOE )=29.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=68.061 E(kin)=55.252 temperature=3.824 | | Etotal =81.698 grad(E)=0.363 E(BOND)=34.898 E(ANGL)=50.931 | | E(DIHE)=10.060 E(IMPR)=11.937 E(VDW )=42.296 E(ELEC)=61.013 | | E(HARM)=0.000 E(CDIH)=4.616 E(NCS )=0.000 E(NOE )=4.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 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 4847 SELRPN: 779 atoms have been selected out of 4847 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 4847 SELRPN: 779 atoms have been selected out of 4847 SELRPN: 779 atoms have been selected out of 4847 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 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 4847 SELRPN: 11 atoms have been selected out of 4847 SELRPN: 11 atoms have been selected out of 4847 SELRPN: 11 atoms have been selected out of 4847 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 4847 SELRPN: 9 atoms have been selected out of 4847 SELRPN: 9 atoms have been selected out of 4847 SELRPN: 9 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 96 atoms have been selected out of 4847 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 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= 14541 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 velocity [A/ps] : -0.01854 0.06448 0.00396 ang. mom. [amu A/ps] : 106685.48925-115687.46177 32508.61981 kin. ener. [Kcal/mol] : 1.30815 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 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)=-2470.219 E(kin)=6480.286 temperature=448.529 | | Etotal =-8950.505 grad(E)=33.673 E(BOND)=2074.110 E(ANGL)=1927.239 | | E(DIHE)=2282.424 E(IMPR)=303.384 E(VDW )=462.834 E(ELEC)=-16050.278 | | E(HARM)=0.000 E(CDIH)=14.335 E(NCS )=0.000 E(NOE )=35.446 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575504 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2798.072 E(kin)=6500.456 temperature=449.925 | | Etotal =-9298.528 grad(E)=33.501 E(BOND)=2078.516 E(ANGL)=1752.318 | | E(DIHE)=2269.016 E(IMPR)=257.127 E(VDW )=365.762 E(ELEC)=-16055.768 | | E(HARM)=0.000 E(CDIH)=11.131 E(NCS )=0.000 E(NOE )=23.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2632.458 E(kin)=6543.058 temperature=452.873 | | Etotal =-9175.516 grad(E)=33.607 E(BOND)=2130.196 E(ANGL)=1780.953 | | E(DIHE)=2285.468 E(IMPR)=264.313 E(VDW )=384.103 E(ELEC)=-16058.872 | | E(HARM)=0.000 E(CDIH)=10.480 E(NCS )=0.000 E(NOE )=27.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.266 E(kin)=43.471 temperature=3.009 | | Etotal =113.062 grad(E)=0.178 E(BOND)=45.102 E(ANGL)=43.309 | | E(DIHE)=8.337 E(IMPR)=24.403 E(VDW )=27.302 E(ELEC)=28.534 | | E(HARM)=0.000 E(CDIH)=3.508 E(NCS )=0.000 E(NOE )=4.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576979 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2814.612 E(kin)=6490.242 temperature=449.218 | | Etotal =-9304.854 grad(E)=33.067 E(BOND)=2060.633 E(ANGL)=1746.057 | | E(DIHE)=2249.076 E(IMPR)=242.699 E(VDW )=403.697 E(ELEC)=-16044.883 | | E(HARM)=0.000 E(CDIH)=9.107 E(NCS )=0.000 E(NOE )=28.759 | | 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)=-2783.252 E(kin)=6502.179 temperature=450.044 | | Etotal =-9285.431 grad(E)=33.382 E(BOND)=2102.959 E(ANGL)=1742.772 | | E(DIHE)=2272.679 E(IMPR)=243.875 E(VDW )=366.416 E(ELEC)=-16054.915 | | E(HARM)=0.000 E(CDIH)=10.701 E(NCS )=0.000 E(NOE )=30.083 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.431 E(kin)=49.639 temperature=3.436 | | Etotal =54.858 grad(E)=0.271 E(BOND)=37.135 E(ANGL)=29.100 | | E(DIHE)=11.953 E(IMPR)=7.829 E(VDW )=32.909 E(ELEC)=17.757 | | E(HARM)=0.000 E(CDIH)=2.255 E(NCS )=0.000 E(NOE )=6.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2707.855 E(kin)=6522.619 temperature=451.459 | | Etotal =-9230.474 grad(E)=33.495 E(BOND)=2116.577 E(ANGL)=1761.862 | | E(DIHE)=2279.074 E(IMPR)=254.094 E(VDW )=375.260 E(ELEC)=-16056.893 | | E(HARM)=0.000 E(CDIH)=10.590 E(NCS )=0.000 E(NOE )=28.962 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=109.583 E(kin)=50.938 temperature=3.526 | | Etotal =104.482 grad(E)=0.255 E(BOND)=43.498 E(ANGL)=41.542 | | E(DIHE)=12.127 E(IMPR)=20.805 E(VDW )=31.503 E(ELEC)=23.847 | | E(HARM)=0.000 E(CDIH)=2.951 E(NCS )=0.000 E(NOE )=5.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579158 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2910.417 E(kin)=6469.095 temperature=447.754 | | Etotal =-9379.512 grad(E)=32.836 E(BOND)=2093.119 E(ANGL)=1729.013 | | E(DIHE)=2264.168 E(IMPR)=231.913 E(VDW )=478.848 E(ELEC)=-16212.008 | | E(HARM)=0.000 E(CDIH)=7.417 E(NCS )=0.000 E(NOE )=28.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2845.520 E(kin)=6513.026 temperature=450.795 | | Etotal =-9358.546 grad(E)=33.204 E(BOND)=2099.509 E(ANGL)=1751.883 | | E(DIHE)=2268.141 E(IMPR)=232.448 E(VDW )=396.761 E(ELEC)=-16148.414 | | E(HARM)=0.000 E(CDIH)=11.083 E(NCS )=0.000 E(NOE )=30.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.038 E(kin)=39.962 temperature=2.766 | | Etotal =53.621 grad(E)=0.275 E(BOND)=35.479 E(ANGL)=34.301 | | E(DIHE)=9.900 E(IMPR)=4.240 E(VDW )=35.004 E(ELEC)=55.861 | | E(HARM)=0.000 E(CDIH)=3.468 E(NCS )=0.000 E(NOE )=4.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2753.743 E(kin)=6519.421 temperature=451.237 | | Etotal =-9273.164 grad(E)=33.398 E(BOND)=2110.888 E(ANGL)=1758.536 | | E(DIHE)=2275.429 E(IMPR)=246.879 E(VDW )=382.427 E(ELEC)=-16087.400 | | E(HARM)=0.000 E(CDIH)=10.754 E(NCS )=0.000 E(NOE )=29.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.472 E(kin)=47.776 temperature=3.307 | | Etotal =109.000 grad(E)=0.295 E(BOND)=41.782 E(ANGL)=39.557 | | E(DIHE)=12.541 E(IMPR)=19.967 E(VDW )=34.246 E(ELEC)=57.276 | | E(HARM)=0.000 E(CDIH)=3.142 E(NCS )=0.000 E(NOE )=5.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582667 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2884.705 E(kin)=6468.824 temperature=447.735 | | Etotal =-9353.529 grad(E)=33.171 E(BOND)=2121.157 E(ANGL)=1784.717 | | E(DIHE)=2259.448 E(IMPR)=220.496 E(VDW )=461.994 E(ELEC)=-16235.342 | | E(HARM)=0.000 E(CDIH)=10.984 E(NCS )=0.000 E(NOE )=23.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2902.318 E(kin)=6498.822 temperature=449.812 | | Etotal =-9401.139 grad(E)=33.084 E(BOND)=2083.129 E(ANGL)=1749.962 | | E(DIHE)=2268.771 E(IMPR)=228.068 E(VDW )=477.201 E(ELEC)=-16247.459 | | E(HARM)=0.000 E(CDIH)=9.053 E(NCS )=0.000 E(NOE )=30.135 | | 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 50 steps ----------------------- | E(kin)+E(total)=34.197 E(kin)=48.972 temperature=3.390 | | Etotal =57.417 grad(E)=0.281 E(BOND)=38.898 E(ANGL)=29.473 | | E(DIHE)=5.944 E(IMPR)=5.966 E(VDW )=18.368 E(ELEC)=45.462 | | E(HARM)=0.000 E(CDIH)=3.283 E(NCS )=0.000 E(NOE )=3.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2790.887 E(kin)=6514.271 temperature=450.881 | | Etotal =-9305.158 grad(E)=33.320 E(BOND)=2103.948 E(ANGL)=1756.393 | | E(DIHE)=2273.765 E(IMPR)=242.176 E(VDW )=406.120 E(ELEC)=-16127.415 | | E(HARM)=0.000 E(CDIH)=10.329 E(NCS )=0.000 E(NOE )=29.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=117.978 E(kin)=48.898 temperature=3.384 | | Etotal =113.163 grad(E)=0.322 E(BOND)=42.802 E(ANGL)=37.477 | | E(DIHE)=11.624 E(IMPR)=19.345 E(VDW )=51.459 E(ELEC)=88.208 | | E(HARM)=0.000 E(CDIH)=3.262 E(NCS )=0.000 E(NOE )=4.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 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 4847 SELRPN: 779 atoms have been selected out of 4847 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 4847 SELRPN: 779 atoms have been selected out of 4847 SELRPN: 779 atoms have been selected out of 4847 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 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 4847 SELRPN: 11 atoms have been selected out of 4847 SELRPN: 11 atoms have been selected out of 4847 SELRPN: 11 atoms have been selected out of 4847 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 4847 SELRPN: 9 atoms have been selected out of 4847 SELRPN: 9 atoms have been selected out of 4847 SELRPN: 9 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 96 atoms have been selected out of 4847 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 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= 14541 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 velocity [A/ps] : 0.06800 0.04631 -0.05099 ang. mom. [amu A/ps] : 37479.12805 36176.59575 113705.94925 kin. ener. [Kcal/mol] : 2.71339 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 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)=-3113.727 E(kin)=6139.807 temperature=424.963 | | Etotal =-9253.534 grad(E)=32.809 E(BOND)=2081.222 E(ANGL)=1836.449 | | E(DIHE)=2259.448 E(IMPR)=308.694 E(VDW )=461.994 E(ELEC)=-16235.342 | | E(HARM)=0.000 E(CDIH)=10.984 E(NCS )=0.000 E(NOE )=23.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583054 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3580.691 E(kin)=6124.834 temperature=423.926 | | Etotal =-9705.525 grad(E)=31.711 E(BOND)=1969.230 E(ANGL)=1657.821 | | E(DIHE)=2270.442 E(IMPR)=271.403 E(VDW )=424.524 E(ELEC)=-16339.545 | | E(HARM)=0.000 E(CDIH)=14.572 E(NCS )=0.000 E(NOE )=26.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3394.572 E(kin)=6196.086 temperature=428.858 | | Etotal =-9590.658 grad(E)=32.199 E(BOND)=1999.402 E(ANGL)=1742.404 | | E(DIHE)=2268.147 E(IMPR)=274.393 E(VDW )=424.059 E(ELEC)=-16341.556 | | E(HARM)=0.000 E(CDIH)=10.229 E(NCS )=0.000 E(NOE )=32.264 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.308 E(kin)=46.492 temperature=3.218 | | Etotal =130.917 grad(E)=0.315 E(BOND)=36.793 E(ANGL)=50.928 | | E(DIHE)=5.758 E(IMPR)=12.473 E(VDW )=19.791 E(ELEC)=44.589 | | E(HARM)=0.000 E(CDIH)=3.009 E(NCS )=0.000 E(NOE )=4.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584369 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3693.628 E(kin)=6130.398 temperature=424.311 | | Etotal =-9824.026 grad(E)=32.048 E(BOND)=2009.729 E(ANGL)=1723.169 | | E(DIHE)=2275.937 E(IMPR)=258.802 E(VDW )=532.321 E(ELEC)=-16666.816 | | E(HARM)=0.000 E(CDIH)=8.952 E(NCS )=0.000 E(NOE )=33.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3606.814 E(kin)=6155.731 temperature=426.065 | | Etotal =-9762.545 grad(E)=31.938 E(BOND)=1978.203 E(ANGL)=1696.286 | | E(DIHE)=2274.495 E(IMPR)=259.860 E(VDW )=494.454 E(ELEC)=-16508.863 | | E(HARM)=0.000 E(CDIH)=12.836 E(NCS )=0.000 E(NOE )=30.184 | | 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)=45.514 E(kin)=32.834 temperature=2.273 | | Etotal =60.934 grad(E)=0.190 E(BOND)=25.769 E(ANGL)=22.966 | | E(DIHE)=7.556 E(IMPR)=7.287 E(VDW )=44.093 E(ELEC)=99.745 | | E(HARM)=0.000 E(CDIH)=3.691 E(NCS )=0.000 E(NOE )=6.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3500.693 E(kin)=6175.908 temperature=427.461 | | Etotal =-9676.601 grad(E)=32.069 E(BOND)=1988.802 E(ANGL)=1719.345 | | E(DIHE)=2271.321 E(IMPR)=267.126 E(VDW )=459.257 E(ELEC)=-16425.210 | | E(HARM)=0.000 E(CDIH)=11.533 E(NCS )=0.000 E(NOE )=31.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.627 E(kin)=45.021 temperature=3.116 | | Etotal =133.463 grad(E)=0.291 E(BOND)=33.485 E(ANGL)=45.741 | | E(DIHE)=7.429 E(IMPR)=12.535 E(VDW )=49.059 E(ELEC)=113.871 | | E(HARM)=0.000 E(CDIH)=3.611 E(NCS )=0.000 E(NOE )=5.420 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 584864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3859.967 E(kin)=6152.686 temperature=425.854 | | Etotal =-10012.653 grad(E)=31.939 E(BOND)=1935.802 E(ANGL)=1672.678 | | E(DIHE)=2272.798 E(IMPR)=261.775 E(VDW )=603.192 E(ELEC)=-16806.145 | | E(HARM)=0.000 E(CDIH)=17.793 E(NCS )=0.000 E(NOE )=29.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3784.069 E(kin)=6161.820 temperature=426.486 | | Etotal =-9945.890 grad(E)=31.675 E(BOND)=1950.595 E(ANGL)=1671.291 | | E(DIHE)=2277.530 E(IMPR)=264.826 E(VDW )=493.196 E(ELEC)=-16640.381 | | E(HARM)=0.000 E(CDIH)=7.862 E(NCS )=0.000 E(NOE )=29.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.367 E(kin)=42.782 temperature=2.961 | | Etotal =52.136 grad(E)=0.243 E(BOND)=30.339 E(ANGL)=30.476 | | E(DIHE)=4.488 E(IMPR)=22.702 E(VDW )=47.450 E(ELEC)=74.302 | | E(HARM)=0.000 E(CDIH)=4.026 E(NCS )=0.000 E(NOE )=3.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3595.152 E(kin)=6171.212 temperature=427.136 | | Etotal =-9766.364 grad(E)=31.937 E(BOND)=1976.067 E(ANGL)=1703.327 | | E(DIHE)=2273.391 E(IMPR)=266.360 E(VDW )=470.570 E(ELEC)=-16496.934 | | E(HARM)=0.000 E(CDIH)=10.309 E(NCS )=0.000 E(NOE )=30.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=184.026 E(kin)=44.783 temperature=3.100 | | Etotal =169.987 grad(E)=0.333 E(BOND)=37.131 E(ANGL)=47.091 | | E(DIHE)=7.217 E(IMPR)=16.665 E(VDW )=51.098 E(ELEC)=144.129 | | E(HARM)=0.000 E(CDIH)=4.134 E(NCS )=0.000 E(NOE )=4.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588448 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3875.548 E(kin)=6103.010 temperature=422.416 | | Etotal =-9978.558 grad(E)=31.786 E(BOND)=1954.384 E(ANGL)=1729.465 | | E(DIHE)=2252.651 E(IMPR)=245.771 E(VDW )=400.155 E(ELEC)=-16598.590 | | E(HARM)=0.000 E(CDIH)=9.360 E(NCS )=0.000 E(NOE )=28.246 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3870.596 E(kin)=6140.887 temperature=425.037 | | Etotal =-10011.483 grad(E)=31.614 E(BOND)=1947.634 E(ANGL)=1673.931 | | E(DIHE)=2267.374 E(IMPR)=254.534 E(VDW )=516.130 E(ELEC)=-16713.456 | | E(HARM)=0.000 E(CDIH)=10.108 E(NCS )=0.000 E(NOE )=32.263 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.022 E(kin)=36.081 temperature=2.497 | | Etotal =36.612 grad(E)=0.230 E(BOND)=29.562 E(ANGL)=19.598 | | E(DIHE)=6.260 E(IMPR)=7.055 E(VDW )=65.856 E(ELEC)=69.545 | | E(HARM)=0.000 E(CDIH)=2.836 E(NCS )=0.000 E(NOE )=2.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3664.013 E(kin)=6163.631 temperature=426.612 | | Etotal =-9827.644 grad(E)=31.857 E(BOND)=1968.958 E(ANGL)=1695.978 | | E(DIHE)=2271.887 E(IMPR)=263.403 E(VDW )=481.960 E(ELEC)=-16551.064 | | E(HARM)=0.000 E(CDIH)=10.259 E(NCS )=0.000 E(NOE )=30.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=199.183 E(kin)=44.744 temperature=3.097 | | Etotal =182.408 grad(E)=0.340 E(BOND)=37.471 E(ANGL)=43.832 | | E(DIHE)=7.460 E(IMPR)=15.715 E(VDW )=58.581 E(ELEC)=159.936 | | E(HARM)=0.000 E(CDIH)=3.852 E(NCS )=0.000 E(NOE )=4.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 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 4847 SELRPN: 779 atoms have been selected out of 4847 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 4847 SELRPN: 779 atoms have been selected out of 4847 SELRPN: 779 atoms have been selected out of 4847 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 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 4847 SELRPN: 11 atoms have been selected out of 4847 SELRPN: 11 atoms have been selected out of 4847 SELRPN: 11 atoms have been selected out of 4847 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 4847 SELRPN: 9 atoms have been selected out of 4847 SELRPN: 9 atoms have been selected out of 4847 SELRPN: 9 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 96 atoms have been selected out of 4847 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 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= 14541 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 velocity [A/ps] : -0.03331 -0.00207 0.00466 ang. mom. [amu A/ps] : 219194.25508 73354.41645 64742.26156 kin. ener. [Kcal/mol] : 0.32893 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 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)=-4056.785 E(kin)=5808.304 temperature=402.018 | | Etotal =-9865.089 grad(E)=31.540 E(BOND)=1920.890 E(ANGL)=1778.119 | | E(DIHE)=2252.651 E(IMPR)=344.080 E(VDW )=400.155 E(ELEC)=-16598.590 | | E(HARM)=0.000 E(CDIH)=9.360 E(NCS )=0.000 E(NOE )=28.246 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 589029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589325 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4498.883 E(kin)=5726.023 temperature=396.323 | | Etotal =-10224.906 grad(E)=31.074 E(BOND)=1938.857 E(ANGL)=1671.087 | | E(DIHE)=2280.572 E(IMPR)=283.108 E(VDW )=552.699 E(ELEC)=-16989.357 | | E(HARM)=0.000 E(CDIH)=15.740 E(NCS )=0.000 E(NOE )=22.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4328.140 E(kin)=5831.557 temperature=403.627 | | Etotal =-10159.697 grad(E)=31.037 E(BOND)=1913.967 E(ANGL)=1640.386 | | E(DIHE)=2274.799 E(IMPR)=301.418 E(VDW )=450.065 E(ELEC)=-16779.573 | | E(HARM)=0.000 E(CDIH)=10.027 E(NCS )=0.000 E(NOE )=29.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.775 E(kin)=51.028 temperature=3.532 | | Etotal =116.611 grad(E)=0.324 E(BOND)=44.993 E(ANGL)=36.808 | | E(DIHE)=8.505 E(IMPR)=15.096 E(VDW )=41.665 E(ELEC)=115.890 | | E(HARM)=0.000 E(CDIH)=3.048 E(NCS )=0.000 E(NOE )=2.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590230 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4634.336 E(kin)=5764.927 temperature=399.016 | | Etotal =-10399.263 grad(E)=30.606 E(BOND)=1933.580 E(ANGL)=1598.369 | | E(DIHE)=2269.095 E(IMPR)=296.618 E(VDW )=482.527 E(ELEC)=-17024.909 | | E(HARM)=0.000 E(CDIH)=9.703 E(NCS )=0.000 E(NOE )=35.754 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4571.864 E(kin)=5796.576 temperature=401.206 | | Etotal =-10368.440 grad(E)=30.711 E(BOND)=1896.672 E(ANGL)=1599.557 | | E(DIHE)=2272.316 E(IMPR)=287.993 E(VDW )=567.256 E(ELEC)=-17029.283 | | E(HARM)=0.000 E(CDIH)=9.749 E(NCS )=0.000 E(NOE )=27.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.642 E(kin)=31.184 temperature=2.158 | | Etotal =47.776 grad(E)=0.198 E(BOND)=37.731 E(ANGL)=35.891 | | E(DIHE)=7.771 E(IMPR)=11.007 E(VDW )=30.574 E(ELEC)=36.977 | | E(HARM)=0.000 E(CDIH)=3.153 E(NCS )=0.000 E(NOE )=4.326 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4450.002 E(kin)=5814.067 temperature=402.417 | | Etotal =-10264.069 grad(E)=30.874 E(BOND)=1905.319 E(ANGL)=1619.972 | | E(DIHE)=2273.558 E(IMPR)=294.705 E(VDW )=508.661 E(ELEC)=-16904.428 | | E(HARM)=0.000 E(CDIH)=9.888 E(NCS )=0.000 E(NOE )=28.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=156.899 E(kin)=45.761 temperature=3.167 | | Etotal =137.236 grad(E)=0.314 E(BOND)=42.412 E(ANGL)=41.692 | | E(DIHE)=8.240 E(IMPR)=14.818 E(VDW )=69.057 E(ELEC)=151.617 | | E(HARM)=0.000 E(CDIH)=3.104 E(NCS )=0.000 E(NOE )=3.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592252 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4801.317 E(kin)=5786.237 temperature=400.491 | | Etotal =-10587.554 grad(E)=30.073 E(BOND)=1912.227 E(ANGL)=1534.085 | | E(DIHE)=2257.137 E(IMPR)=255.279 E(VDW )=547.728 E(ELEC)=-17134.599 | | E(HARM)=0.000 E(CDIH)=11.755 E(NCS )=0.000 E(NOE )=28.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4717.619 E(kin)=5799.458 temperature=401.406 | | Etotal =-10517.077 grad(E)=30.519 E(BOND)=1883.882 E(ANGL)=1586.659 | | E(DIHE)=2257.794 E(IMPR)=279.290 E(VDW )=520.036 E(ELEC)=-17085.915 | | E(HARM)=0.000 E(CDIH)=9.366 E(NCS )=0.000 E(NOE )=31.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.306 E(kin)=35.274 temperature=2.441 | | Etotal =59.151 grad(E)=0.321 E(BOND)=35.999 E(ANGL)=34.191 | | E(DIHE)=5.493 E(IMPR)=11.121 E(VDW )=18.284 E(ELEC)=44.697 | | E(HARM)=0.000 E(CDIH)=2.407 E(NCS )=0.000 E(NOE )=3.700 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4539.207 E(kin)=5809.197 temperature=402.080 | | Etotal =-10348.405 grad(E)=30.756 E(BOND)=1898.174 E(ANGL)=1608.868 | | E(DIHE)=2268.303 E(IMPR)=289.567 E(VDW )=512.453 E(ELEC)=-16964.924 | | E(HARM)=0.000 E(CDIH)=9.714 E(NCS )=0.000 E(NOE )=29.441 | | 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 150 steps ----------------------- | E(kin)+E(total)=182.127 E(kin)=43.107 temperature=2.984 | | Etotal =167.175 grad(E)=0.358 E(BOND)=41.633 E(ANGL)=42.368 | | E(DIHE)=10.514 E(IMPR)=15.505 E(VDW )=57.614 E(ELEC)=152.678 | | E(HARM)=0.000 E(CDIH)=2.901 E(NCS )=0.000 E(NOE )=4.087 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 593102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595886 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4740.203 E(kin)=5791.051 temperature=400.824 | | Etotal =-10531.254 grad(E)=30.166 E(BOND)=1884.615 E(ANGL)=1513.548 | | E(DIHE)=2288.458 E(IMPR)=269.116 E(VDW )=623.178 E(ELEC)=-17145.306 | | E(HARM)=0.000 E(CDIH)=8.231 E(NCS )=0.000 E(NOE )=26.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4753.657 E(kin)=5771.433 temperature=399.466 | | Etotal =-10525.089 grad(E)=30.524 E(BOND)=1878.813 E(ANGL)=1580.409 | | E(DIHE)=2270.837 E(IMPR)=258.176 E(VDW )=622.096 E(ELEC)=-17174.750 | | E(HARM)=0.000 E(CDIH)=9.669 E(NCS )=0.000 E(NOE )=29.662 | | 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)=24.531 E(kin)=42.560 temperature=2.946 | | Etotal =43.248 grad(E)=0.227 E(BOND)=39.979 E(ANGL)=31.398 | | E(DIHE)=9.877 E(IMPR)=9.341 E(VDW )=36.339 E(ELEC)=49.834 | | E(HARM)=0.000 E(CDIH)=2.813 E(NCS )=0.000 E(NOE )=3.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4592.820 E(kin)=5799.756 temperature=401.426 | | Etotal =-10392.576 grad(E)=30.698 E(BOND)=1893.333 E(ANGL)=1601.753 | | E(DIHE)=2268.936 E(IMPR)=281.719 E(VDW )=539.863 E(ELEC)=-17017.380 | | E(HARM)=0.000 E(CDIH)=9.703 E(NCS )=0.000 E(NOE )=29.496 | | 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)=183.442 E(kin)=45.977 temperature=3.182 | | Etotal =165.171 grad(E)=0.345 E(BOND)=42.069 E(ANGL)=41.769 | | E(DIHE)=10.416 E(IMPR)=19.670 E(VDW )=71.230 E(ELEC)=162.354 | | E(HARM)=0.000 E(CDIH)=2.879 E(NCS )=0.000 E(NOE )=3.936 | | 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] : 9.77645 -2.97078 16.74839 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 4847 SELRPN: 779 atoms have been selected out of 4847 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 4847 SELRPN: 779 atoms have been selected out of 4847 SELRPN: 779 atoms have been selected out of 4847 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 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 4847 SELRPN: 11 atoms have been selected out of 4847 SELRPN: 11 atoms have been selected out of 4847 SELRPN: 11 atoms have been selected out of 4847 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 4847 SELRPN: 9 atoms have been selected out of 4847 SELRPN: 9 atoms have been selected out of 4847 SELRPN: 9 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 96 atoms have been selected out of 4847 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 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= 14541 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 velocity [A/ps] : -0.05030 0.07063 0.03018 ang. mom. [amu A/ps] : 78734.81135 -26332.03247-150041.08366 kin. ener. [Kcal/mol] : 2.44128 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 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)=-5006.904 E(kin)=5404.543 temperature=374.072 | | Etotal =-10411.448 grad(E)=29.972 E(BOND)=1854.700 E(ANGL)=1555.623 | | E(DIHE)=2288.458 E(IMPR)=376.762 E(VDW )=623.178 E(ELEC)=-17145.306 | | E(HARM)=0.000 E(CDIH)=8.231 E(NCS )=0.000 E(NOE )=26.905 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 595894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596858 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5423.586 E(kin)=5499.290 temperature=380.630 | | Etotal =-10922.876 grad(E)=28.860 E(BOND)=1840.324 E(ANGL)=1426.701 | | E(DIHE)=2247.900 E(IMPR)=273.098 E(VDW )=645.321 E(ELEC)=-17404.698 | | E(HARM)=0.000 E(CDIH)=9.308 E(NCS )=0.000 E(NOE )=39.169 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5241.129 E(kin)=5470.619 temperature=378.645 | | Etotal =-10711.748 grad(E)=29.722 E(BOND)=1825.220 E(ANGL)=1517.203 | | E(DIHE)=2259.395 E(IMPR)=283.957 E(VDW )=666.873 E(ELEC)=-17307.881 | | E(HARM)=0.000 E(CDIH)=9.237 E(NCS )=0.000 E(NOE )=34.249 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.370 E(kin)=44.781 temperature=3.099 | | Etotal =136.163 grad(E)=0.365 E(BOND)=36.566 E(ANGL)=39.047 | | E(DIHE)=8.542 E(IMPR)=27.910 E(VDW )=25.033 E(ELEC)=72.808 | | E(HARM)=0.000 E(CDIH)=2.514 E(NCS )=0.000 E(NOE )=6.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597734 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5546.322 E(kin)=5378.012 temperature=372.236 | | Etotal =-10924.334 grad(E)=29.122 E(BOND)=1818.115 E(ANGL)=1425.263 | | E(DIHE)=2277.311 E(IMPR)=288.561 E(VDW )=728.156 E(ELEC)=-17504.374 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=37.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5510.272 E(kin)=5430.398 temperature=375.861 | | Etotal =-10940.671 grad(E)=29.318 E(BOND)=1795.676 E(ANGL)=1455.204 | | E(DIHE)=2261.475 E(IMPR)=270.963 E(VDW )=690.561 E(ELEC)=-17455.352 | | E(HARM)=0.000 E(CDIH)=7.971 E(NCS )=0.000 E(NOE )=32.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.156 E(kin)=42.999 temperature=2.976 | | Etotal =59.142 grad(E)=0.349 E(BOND)=31.473 E(ANGL)=32.801 | | E(DIHE)=11.191 E(IMPR)=13.819 E(VDW )=30.435 E(ELEC)=70.290 | | E(HARM)=0.000 E(CDIH)=1.841 E(NCS )=0.000 E(NOE )=5.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5375.701 E(kin)=5450.509 temperature=377.253 | | Etotal =-10826.209 grad(E)=29.520 E(BOND)=1810.448 E(ANGL)=1486.203 | | E(DIHE)=2260.435 E(IMPR)=277.460 E(VDW )=678.717 E(ELEC)=-17381.617 | | E(HARM)=0.000 E(CDIH)=8.604 E(NCS )=0.000 E(NOE )=33.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=171.909 E(kin)=48.286 temperature=3.342 | | Etotal =155.308 grad(E)=0.410 E(BOND)=37.176 E(ANGL)=47.553 | | E(DIHE)=10.009 E(IMPR)=22.961 E(VDW )=30.278 E(ELEC)=102.751 | | E(HARM)=0.000 E(CDIH)=2.293 E(NCS )=0.000 E(NOE )=6.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599330 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5603.841 E(kin)=5442.163 temperature=376.676 | | Etotal =-11046.005 grad(E)=29.361 E(BOND)=1796.888 E(ANGL)=1493.301 | | E(DIHE)=2276.285 E(IMPR)=248.582 E(VDW )=641.983 E(ELEC)=-17544.096 | | E(HARM)=0.000 E(CDIH)=12.701 E(NCS )=0.000 E(NOE )=28.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5525.168 E(kin)=5427.815 temperature=375.683 | | Etotal =-10952.983 grad(E)=29.303 E(BOND)=1794.817 E(ANGL)=1486.620 | | E(DIHE)=2271.164 E(IMPR)=269.679 E(VDW )=704.443 E(ELEC)=-17516.463 | | E(HARM)=0.000 E(CDIH)=7.910 E(NCS )=0.000 E(NOE )=28.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.251 E(kin)=32.849 temperature=2.274 | | Etotal =56.990 grad(E)=0.245 E(BOND)=30.281 E(ANGL)=21.777 | | E(DIHE)=5.750 E(IMPR)=9.804 E(VDW )=35.604 E(ELEC)=24.372 | | E(HARM)=0.000 E(CDIH)=2.008 E(NCS )=0.000 E(NOE )=5.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5425.523 E(kin)=5442.944 temperature=376.730 | | Etotal =-10868.467 grad(E)=29.448 E(BOND)=1805.237 E(ANGL)=1486.342 | | E(DIHE)=2264.011 E(IMPR)=274.866 E(VDW )=687.292 E(ELEC)=-17426.565 | | E(HARM)=0.000 E(CDIH)=8.373 E(NCS )=0.000 E(NOE )=31.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=158.600 E(kin)=45.039 temperature=3.117 | | Etotal =143.994 grad(E)=0.378 E(BOND)=35.795 E(ANGL)=40.812 | | E(DIHE)=10.168 E(IMPR)=19.924 E(VDW )=34.363 E(ELEC)=106.195 | | E(HARM)=0.000 E(CDIH)=2.226 E(NCS )=0.000 E(NOE )=6.377 | | 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 599681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5589.331 E(kin)=5448.512 temperature=377.115 | | Etotal =-11037.843 grad(E)=29.266 E(BOND)=1817.211 E(ANGL)=1404.942 | | E(DIHE)=2281.153 E(IMPR)=273.948 E(VDW )=637.271 E(ELEC)=-17494.315 | | E(HARM)=0.000 E(CDIH)=9.241 E(NCS )=0.000 E(NOE )=32.707 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5632.673 E(kin)=5416.596 temperature=374.906 | | Etotal =-11049.269 grad(E)=29.144 E(BOND)=1776.361 E(ANGL)=1452.593 | | E(DIHE)=2268.237 E(IMPR)=270.678 E(VDW )=633.002 E(ELEC)=-17491.820 | | E(HARM)=0.000 E(CDIH)=8.469 E(NCS )=0.000 E(NOE )=33.212 | | 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)=26.666 E(kin)=37.260 temperature=2.579 | | Etotal =44.258 grad(E)=0.237 E(BOND)=28.299 E(ANGL)=21.147 | | E(DIHE)=7.355 E(IMPR)=6.180 E(VDW )=24.515 E(ELEC)=21.351 | | E(HARM)=0.000 E(CDIH)=2.322 E(NCS )=0.000 E(NOE )=7.323 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5477.311 E(kin)=5436.357 temperature=376.274 | | Etotal =-10913.668 grad(E)=29.372 E(BOND)=1798.018 E(ANGL)=1477.905 | | E(DIHE)=2265.068 E(IMPR)=273.819 E(VDW )=673.720 E(ELEC)=-17442.879 | | E(HARM)=0.000 E(CDIH)=8.397 E(NCS )=0.000 E(NOE )=32.285 | | 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)=164.588 E(kin)=44.706 temperature=3.094 | | Etotal =148.895 grad(E)=0.372 E(BOND)=36.298 E(ANGL)=39.681 | | E(DIHE)=9.717 E(IMPR)=17.622 E(VDW )=39.856 E(ELEC)=96.801 | | E(HARM)=0.000 E(CDIH)=2.251 E(NCS )=0.000 E(NOE )=6.648 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 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 4847 SELRPN: 779 atoms have been selected out of 4847 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 4847 SELRPN: 779 atoms have been selected out of 4847 SELRPN: 779 atoms have been selected out of 4847 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 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 4847 SELRPN: 11 atoms have been selected out of 4847 SELRPN: 11 atoms have been selected out of 4847 SELRPN: 11 atoms have been selected out of 4847 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 4847 SELRPN: 9 atoms have been selected out of 4847 SELRPN: 9 atoms have been selected out of 4847 SELRPN: 9 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 96 atoms have been selected out of 4847 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 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= 14541 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 velocity [A/ps] : 0.01337 0.03790 -0.07104 ang. mom. [amu A/ps] : 266090.12999 -74052.12865 96289.15308 kin. ener. [Kcal/mol] : 1.92952 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 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)=-5915.211 E(kin)=5000.281 temperature=346.091 | | Etotal =-10915.492 grad(E)=29.167 E(BOND)=1788.538 E(ANGL)=1446.386 | | E(DIHE)=2281.153 E(IMPR)=383.528 E(VDW )=637.271 E(ELEC)=-17494.315 | | E(HARM)=0.000 E(CDIH)=9.241 E(NCS )=0.000 E(NOE )=32.707 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 601202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600540 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6266.967 E(kin)=5022.604 temperature=347.636 | | Etotal =-11289.571 grad(E)=28.980 E(BOND)=1790.176 E(ANGL)=1432.389 | | E(DIHE)=2272.965 E(IMPR)=272.421 E(VDW )=633.771 E(ELEC)=-17726.083 | | E(HARM)=0.000 E(CDIH)=5.044 E(NCS )=0.000 E(NOE )=29.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6085.258 E(kin)=5100.800 temperature=353.049 | | Etotal =-11186.058 grad(E)=28.959 E(BOND)=1753.687 E(ANGL)=1431.739 | | E(DIHE)=2274.653 E(IMPR)=283.995 E(VDW )=622.456 E(ELEC)=-17590.941 | | E(HARM)=0.000 E(CDIH)=6.804 E(NCS )=0.000 E(NOE )=31.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.730 E(kin)=41.605 temperature=2.880 | | Etotal =126.889 grad(E)=0.215 E(BOND)=35.629 E(ANGL)=30.885 | | E(DIHE)=5.873 E(IMPR)=24.139 E(VDW )=17.679 E(ELEC)=88.873 | | E(HARM)=0.000 E(CDIH)=2.375 E(NCS )=0.000 E(NOE )=3.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600069 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6318.915 E(kin)=5025.256 temperature=347.820 | | Etotal =-11344.171 grad(E)=28.803 E(BOND)=1750.251 E(ANGL)=1421.443 | | E(DIHE)=2252.854 E(IMPR)=267.203 E(VDW )=667.927 E(ELEC)=-17740.328 | | E(HARM)=0.000 E(CDIH)=5.476 E(NCS )=0.000 E(NOE )=31.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6306.437 E(kin)=5062.923 temperature=350.427 | | Etotal =-11369.360 grad(E)=28.644 E(BOND)=1731.051 E(ANGL)=1412.627 | | E(DIHE)=2262.463 E(IMPR)=268.308 E(VDW )=654.627 E(ELEC)=-17736.930 | | E(HARM)=0.000 E(CDIH)=9.713 E(NCS )=0.000 E(NOE )=28.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.471 E(kin)=30.835 temperature=2.134 | | Etotal =30.430 grad(E)=0.198 E(BOND)=29.636 E(ANGL)=19.411 | | E(DIHE)=6.047 E(IMPR)=10.279 E(VDW )=9.071 E(ELEC)=19.277 | | E(HARM)=0.000 E(CDIH)=2.240 E(NCS )=0.000 E(NOE )=1.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6195.847 E(kin)=5081.862 temperature=351.738 | | Etotal =-11277.709 grad(E)=28.802 E(BOND)=1742.369 E(ANGL)=1422.183 | | E(DIHE)=2268.558 E(IMPR)=276.151 E(VDW )=638.541 E(ELEC)=-17663.936 | | E(HARM)=0.000 E(CDIH)=8.259 E(NCS )=0.000 E(NOE )=30.165 | | 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 100 steps ----------------------- | E(kin)+E(total)=141.553 E(kin)=41.226 temperature=2.853 | | Etotal =130.051 grad(E)=0.260 E(BOND)=34.669 E(ANGL)=27.507 | | E(DIHE)=8.525 E(IMPR)=20.142 E(VDW )=21.358 E(ELEC)=97.279 | | E(HARM)=0.000 E(CDIH)=2.729 E(NCS )=0.000 E(NOE )=2.831 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 600005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600816 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6464.455 E(kin)=5085.275 temperature=351.974 | | Etotal =-11549.730 grad(E)=28.463 E(BOND)=1697.250 E(ANGL)=1365.322 | | E(DIHE)=2255.626 E(IMPR)=252.634 E(VDW )=747.034 E(ELEC)=-17907.699 | | E(HARM)=0.000 E(CDIH)=15.552 E(NCS )=0.000 E(NOE )=24.550 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6411.485 E(kin)=5076.154 temperature=351.343 | | Etotal =-11487.638 grad(E)=28.472 E(BOND)=1727.661 E(ANGL)=1387.935 | | E(DIHE)=2247.923 E(IMPR)=253.897 E(VDW )=754.704 E(ELEC)=-17897.331 | | E(HARM)=0.000 E(CDIH)=6.908 E(NCS )=0.000 E(NOE )=30.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.861 E(kin)=39.716 temperature=2.749 | | Etotal =69.566 grad(E)=0.241 E(BOND)=32.406 E(ANGL)=43.711 | | E(DIHE)=3.382 E(IMPR)=11.740 E(VDW )=40.948 E(ELEC)=74.960 | | E(HARM)=0.000 E(CDIH)=2.720 E(NCS )=0.000 E(NOE )=4.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6267.726 E(kin)=5079.959 temperature=351.606 | | Etotal =-11347.685 grad(E)=28.692 E(BOND)=1737.466 E(ANGL)=1410.767 | | E(DIHE)=2261.679 E(IMPR)=268.733 E(VDW )=677.262 E(ELEC)=-17741.734 | | E(HARM)=0.000 E(CDIH)=7.809 E(NCS )=0.000 E(NOE )=30.332 | | 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 150 steps ----------------------- | E(kin)+E(total)=158.547 E(kin)=40.818 temperature=2.825 | | Etotal =150.606 grad(E)=0.297 E(BOND)=34.632 E(ANGL)=37.443 | | E(DIHE)=12.120 E(IMPR)=20.651 E(VDW )=62.142 E(ELEC)=142.432 | | E(HARM)=0.000 E(CDIH)=2.799 E(NCS )=0.000 E(NOE )=3.589 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 600744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601025 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6426.978 E(kin)=5069.603 temperature=350.889 | | Etotal =-11496.582 grad(E)=28.565 E(BOND)=1711.936 E(ANGL)=1417.544 | | E(DIHE)=2256.871 E(IMPR)=240.415 E(VDW )=689.226 E(ELEC)=-17845.321 | | E(HARM)=0.000 E(CDIH)=7.357 E(NCS )=0.000 E(NOE )=25.389 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6478.510 E(kin)=5051.969 temperature=349.669 | | Etotal =-11530.479 grad(E)=28.375 E(BOND)=1718.992 E(ANGL)=1371.231 | | E(DIHE)=2251.989 E(IMPR)=251.002 E(VDW )=751.781 E(ELEC)=-17917.081 | | E(HARM)=0.000 E(CDIH)=9.651 E(NCS )=0.000 E(NOE )=31.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.771 E(kin)=39.157 temperature=2.710 | | Etotal =50.980 grad(E)=0.236 E(BOND)=23.342 E(ANGL)=27.266 | | E(DIHE)=6.599 E(IMPR)=8.870 E(VDW )=38.371 E(ELEC)=41.290 | | E(HARM)=0.000 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=3.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6320.422 E(kin)=5072.962 temperature=351.122 | | Etotal =-11393.384 grad(E)=28.613 E(BOND)=1732.848 E(ANGL)=1400.883 | | E(DIHE)=2259.257 E(IMPR)=264.300 E(VDW )=695.892 E(ELEC)=-17785.571 | | E(HARM)=0.000 E(CDIH)=8.269 E(NCS )=0.000 E(NOE )=30.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=165.686 E(kin)=42.187 temperature=2.920 | | Etotal =154.681 grad(E)=0.315 E(BOND)=33.163 E(ANGL)=39.120 | | E(DIHE)=11.775 E(IMPR)=19.962 E(VDW )=65.616 E(ELEC)=146.309 | | E(HARM)=0.000 E(CDIH)=2.816 E(NCS )=0.000 E(NOE )=3.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 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 4847 SELRPN: 779 atoms have been selected out of 4847 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 4847 SELRPN: 779 atoms have been selected out of 4847 SELRPN: 779 atoms have been selected out of 4847 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 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 4847 SELRPN: 11 atoms have been selected out of 4847 SELRPN: 11 atoms have been selected out of 4847 SELRPN: 11 atoms have been selected out of 4847 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 4847 SELRPN: 9 atoms have been selected out of 4847 SELRPN: 9 atoms have been selected out of 4847 SELRPN: 9 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 96 atoms have been selected out of 4847 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 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= 14541 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 velocity [A/ps] : 0.00442 -0.03098 -0.01484 ang. mom. [amu A/ps] : 157928.05037 -85626.90824 -17397.95327 kin. ener. [Kcal/mol] : 0.34748 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 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)=-6639.937 E(kin)=4746.112 temperature=328.499 | | Etotal =-11386.049 grad(E)=28.519 E(BOND)=1684.066 E(ANGL)=1459.780 | | E(DIHE)=2256.871 E(IMPR)=336.581 E(VDW )=689.226 E(ELEC)=-17845.321 | | E(HARM)=0.000 E(CDIH)=7.357 E(NCS )=0.000 E(NOE )=25.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601113 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7143.137 E(kin)=4712.048 temperature=326.141 | | Etotal =-11855.185 grad(E)=27.763 E(BOND)=1643.521 E(ANGL)=1287.104 | | E(DIHE)=2266.249 E(IMPR)=260.802 E(VDW )=729.704 E(ELEC)=-18074.341 | | E(HARM)=0.000 E(CDIH)=6.324 E(NCS )=0.000 E(NOE )=25.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6955.291 E(kin)=4756.942 temperature=329.249 | | Etotal =-11712.233 grad(E)=27.987 E(BOND)=1673.577 E(ANGL)=1349.138 | | E(DIHE)=2265.038 E(IMPR)=252.030 E(VDW )=730.580 E(ELEC)=-18022.402 | | E(HARM)=0.000 E(CDIH)=7.250 E(NCS )=0.000 E(NOE )=32.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=161.266 E(kin)=38.195 temperature=2.644 | | Etotal =138.059 grad(E)=0.272 E(BOND)=41.944 E(ANGL)=42.600 | | E(DIHE)=8.885 E(IMPR)=20.905 E(VDW )=32.272 E(ELEC)=100.615 | | E(HARM)=0.000 E(CDIH)=2.165 E(NCS )=0.000 E(NOE )=3.025 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 601427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602408 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7243.620 E(kin)=4710.937 temperature=326.064 | | Etotal =-11954.558 grad(E)=27.364 E(BOND)=1648.571 E(ANGL)=1301.433 | | E(DIHE)=2264.145 E(IMPR)=247.801 E(VDW )=778.070 E(ELEC)=-18232.635 | | E(HARM)=0.000 E(CDIH)=7.987 E(NCS )=0.000 E(NOE )=30.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7216.345 E(kin)=4707.062 temperature=325.796 | | Etotal =-11923.407 grad(E)=27.606 E(BOND)=1640.056 E(ANGL)=1307.469 | | E(DIHE)=2257.324 E(IMPR)=249.176 E(VDW )=824.611 E(ELEC)=-18240.594 | | E(HARM)=0.000 E(CDIH)=7.393 E(NCS )=0.000 E(NOE )=31.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.225 E(kin)=29.551 temperature=2.045 | | Etotal =40.046 grad(E)=0.171 E(BOND)=41.560 E(ANGL)=16.621 | | E(DIHE)=5.533 E(IMPR)=11.173 E(VDW )=49.903 E(ELEC)=76.427 | | E(HARM)=0.000 E(CDIH)=2.430 E(NCS )=0.000 E(NOE )=4.748 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7085.818 E(kin)=4732.002 temperature=327.522 | | Etotal =-11817.820 grad(E)=27.796 E(BOND)=1656.817 E(ANGL)=1328.303 | | E(DIHE)=2261.181 E(IMPR)=250.603 E(VDW )=777.595 E(ELEC)=-18131.498 | | E(HARM)=0.000 E(CDIH)=7.322 E(NCS )=0.000 E(NOE )=31.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=175.310 E(kin)=42.286 temperature=2.927 | | Etotal =146.563 grad(E)=0.296 E(BOND)=44.991 E(ANGL)=38.465 | | E(DIHE)=8.346 E(IMPR)=16.822 E(VDW )=63.059 E(ELEC)=141.011 | | E(HARM)=0.000 E(CDIH)=2.302 E(NCS )=0.000 E(NOE )=4.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603410 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7326.823 E(kin)=4670.884 temperature=323.292 | | Etotal =-11997.707 grad(E)=27.341 E(BOND)=1695.153 E(ANGL)=1294.240 | | E(DIHE)=2247.150 E(IMPR)=271.492 E(VDW )=795.268 E(ELEC)=-18339.267 | | E(HARM)=0.000 E(CDIH)=4.992 E(NCS )=0.000 E(NOE )=33.265 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7278.100 E(kin)=4704.552 temperature=325.622 | | Etotal =-11982.652 grad(E)=27.552 E(BOND)=1646.346 E(ANGL)=1327.775 | | E(DIHE)=2255.577 E(IMPR)=245.593 E(VDW )=763.832 E(ELEC)=-18257.127 | | E(HARM)=0.000 E(CDIH)=4.885 E(NCS )=0.000 E(NOE )=30.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.381 E(kin)=28.925 temperature=2.002 | | Etotal =46.246 grad(E)=0.279 E(BOND)=42.323 E(ANGL)=21.828 | | E(DIHE)=6.085 E(IMPR)=10.127 E(VDW )=26.401 E(ELEC)=60.801 | | E(HARM)=0.000 E(CDIH)=1.836 E(NCS )=0.000 E(NOE )=5.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7149.912 E(kin)=4722.852 temperature=326.889 | | Etotal =-11872.764 grad(E)=27.715 E(BOND)=1653.326 E(ANGL)=1328.127 | | E(DIHE)=2259.313 E(IMPR)=248.933 E(VDW )=773.008 E(ELEC)=-18173.374 | | E(HARM)=0.000 E(CDIH)=6.510 E(NCS )=0.000 E(NOE )=31.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=170.723 E(kin)=40.477 temperature=2.802 | | Etotal =145.159 grad(E)=0.313 E(BOND)=44.395 E(ANGL)=33.842 | | E(DIHE)=8.109 E(IMPR)=15.113 E(VDW )=54.087 E(ELEC)=134.148 | | E(HARM)=0.000 E(CDIH)=2.445 E(NCS )=0.000 E(NOE )=4.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607261 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7399.028 E(kin)=4712.160 temperature=326.149 | | Etotal =-12111.188 grad(E)=27.381 E(BOND)=1714.036 E(ANGL)=1292.494 | | E(DIHE)=2248.238 E(IMPR)=233.241 E(VDW )=801.617 E(ELEC)=-18441.604 | | E(HARM)=0.000 E(CDIH)=6.621 E(NCS )=0.000 E(NOE )=34.169 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7341.989 E(kin)=4706.285 temperature=325.742 | | Etotal =-12048.274 grad(E)=27.477 E(BOND)=1636.920 E(ANGL)=1309.653 | | E(DIHE)=2251.234 E(IMPR)=242.848 E(VDW )=826.212 E(ELEC)=-18355.811 | | E(HARM)=0.000 E(CDIH)=7.107 E(NCS )=0.000 E(NOE )=33.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.248 E(kin)=26.899 temperature=1.862 | | Etotal =41.118 grad(E)=0.240 E(BOND)=41.695 E(ANGL)=24.277 | | E(DIHE)=5.771 E(IMPR)=12.501 E(VDW )=22.716 E(ELEC)=40.247 | | E(HARM)=0.000 E(CDIH)=2.984 E(NCS )=0.000 E(NOE )=2.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7197.931 E(kin)=4718.710 temperature=326.602 | | Etotal =-11916.641 grad(E)=27.655 E(BOND)=1649.225 E(ANGL)=1323.509 | | E(DIHE)=2257.293 E(IMPR)=247.412 E(VDW )=786.309 E(ELEC)=-18218.983 | | E(HARM)=0.000 E(CDIH)=6.659 E(NCS )=0.000 E(NOE )=31.936 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=170.145 E(kin)=38.225 temperature=2.646 | | Etotal =148.330 grad(E)=0.313 E(BOND)=44.309 E(ANGL)=32.715 | | E(DIHE)=8.360 E(IMPR)=14.742 E(VDW )=53.421 E(ELEC)=141.924 | | E(HARM)=0.000 E(CDIH)=2.603 E(NCS )=0.000 E(NOE )=4.245 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 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 4847 SELRPN: 779 atoms have been selected out of 4847 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 4847 SELRPN: 779 atoms have been selected out of 4847 SELRPN: 779 atoms have been selected out of 4847 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 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 4847 SELRPN: 11 atoms have been selected out of 4847 SELRPN: 11 atoms have been selected out of 4847 SELRPN: 11 atoms have been selected out of 4847 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 4847 SELRPN: 9 atoms have been selected out of 4847 SELRPN: 9 atoms have been selected out of 4847 SELRPN: 9 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 96 atoms have been selected out of 4847 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 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= 14541 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 velocity [A/ps] : -0.00141 0.01534 -0.04555 ang. mom. [amu A/ps] :-236747.55596 2984.69645 -50589.39699 kin. ener. [Kcal/mol] : 0.66967 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 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)=-7690.012 E(kin)=4313.700 temperature=298.570 | | Etotal =-12003.712 grad(E)=27.479 E(BOND)=1689.440 E(ANGL)=1333.804 | | E(DIHE)=2248.238 E(IMPR)=324.003 E(VDW )=801.617 E(ELEC)=-18441.604 | | E(HARM)=0.000 E(CDIH)=6.621 E(NCS )=0.000 E(NOE )=34.169 | | 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 607141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606840 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8008.168 E(kin)=4412.160 temperature=305.385 | | Etotal =-12420.327 grad(E)=26.630 E(BOND)=1614.351 E(ANGL)=1204.547 | | E(DIHE)=2254.174 E(IMPR)=227.414 E(VDW )=886.132 E(ELEC)=-18643.215 | | E(HARM)=0.000 E(CDIH)=9.256 E(NCS )=0.000 E(NOE )=27.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7853.979 E(kin)=4375.598 temperature=302.854 | | Etotal =-12229.577 grad(E)=27.055 E(BOND)=1595.616 E(ANGL)=1269.258 | | E(DIHE)=2260.913 E(IMPR)=261.285 E(VDW )=839.817 E(ELEC)=-18493.499 | | E(HARM)=0.000 E(CDIH)=6.774 E(NCS )=0.000 E(NOE )=30.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=100.816 E(kin)=31.253 temperature=2.163 | | Etotal =103.856 grad(E)=0.312 E(BOND)=41.522 E(ANGL)=40.377 | | E(DIHE)=7.266 E(IMPR)=20.238 E(VDW )=20.866 E(ELEC)=90.848 | | E(HARM)=0.000 E(CDIH)=2.263 E(NCS )=0.000 E(NOE )=2.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606773 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8163.794 E(kin)=4347.327 temperature=300.897 | | Etotal =-12511.121 grad(E)=26.244 E(BOND)=1558.629 E(ANGL)=1206.260 | | E(DIHE)=2258.727 E(IMPR)=227.614 E(VDW )=919.425 E(ELEC)=-18720.359 | | E(HARM)=0.000 E(CDIH)=8.629 E(NCS )=0.000 E(NOE )=29.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8108.622 E(kin)=4351.283 temperature=301.171 | | Etotal =-12459.905 grad(E)=26.655 E(BOND)=1567.199 E(ANGL)=1225.843 | | E(DIHE)=2251.431 E(IMPR)=237.998 E(VDW )=873.494 E(ELEC)=-18652.643 | | E(HARM)=0.000 E(CDIH)=5.778 E(NCS )=0.000 E(NOE )=30.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.467 E(kin)=29.327 temperature=2.030 | | Etotal =40.826 grad(E)=0.285 E(BOND)=45.150 E(ANGL)=20.786 | | E(DIHE)=8.466 E(IMPR)=14.465 E(VDW )=15.741 E(ELEC)=53.763 | | E(HARM)=0.000 E(CDIH)=2.046 E(NCS )=0.000 E(NOE )=1.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7981.301 E(kin)=4363.440 temperature=302.013 | | Etotal =-12344.741 grad(E)=26.855 E(BOND)=1581.407 E(ANGL)=1247.550 | | E(DIHE)=2256.172 E(IMPR)=249.641 E(VDW )=856.655 E(ELEC)=-18573.071 | | E(HARM)=0.000 E(CDIH)=6.276 E(NCS )=0.000 E(NOE )=30.628 | | 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 100 steps ----------------------- | E(kin)+E(total)=148.434 E(kin)=32.653 temperature=2.260 | | Etotal =139.604 grad(E)=0.360 E(BOND)=45.642 E(ANGL)=38.761 | | E(DIHE)=9.204 E(IMPR)=21.094 E(VDW )=25.002 E(ELEC)=109.104 | | E(HARM)=0.000 E(CDIH)=2.214 E(NCS )=0.000 E(NOE )=2.308 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 607253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608735 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8328.061 E(kin)=4314.801 temperature=298.646 | | Etotal =-12642.862 grad(E)=26.277 E(BOND)=1551.436 E(ANGL)=1180.520 | | E(DIHE)=2259.081 E(IMPR)=227.292 E(VDW )=894.551 E(ELEC)=-18796.028 | | E(HARM)=0.000 E(CDIH)=5.188 E(NCS )=0.000 E(NOE )=35.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8245.106 E(kin)=4354.248 temperature=301.376 | | Etotal =-12599.353 grad(E)=26.463 E(BOND)=1560.218 E(ANGL)=1203.024 | | E(DIHE)=2259.299 E(IMPR)=231.487 E(VDW )=916.620 E(ELEC)=-18809.089 | | E(HARM)=0.000 E(CDIH)=6.388 E(NCS )=0.000 E(NOE )=32.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.177 E(kin)=25.620 temperature=1.773 | | Etotal =63.645 grad(E)=0.201 E(BOND)=37.055 E(ANGL)=31.334 | | E(DIHE)=5.573 E(IMPR)=10.529 E(VDW )=42.423 E(ELEC)=46.568 | | E(HARM)=0.000 E(CDIH)=2.661 E(NCS )=0.000 E(NOE )=3.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8069.236 E(kin)=4360.376 temperature=301.801 | | Etotal =-12429.612 grad(E)=26.724 E(BOND)=1574.344 E(ANGL)=1232.708 | | E(DIHE)=2257.214 E(IMPR)=243.590 E(VDW )=876.644 E(ELEC)=-18651.744 | | E(HARM)=0.000 E(CDIH)=6.313 E(NCS )=0.000 E(NOE )=31.319 | | 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 150 steps ----------------------- | E(kin)+E(total)=177.203 E(kin)=30.796 temperature=2.132 | | Etotal =169.556 grad(E)=0.366 E(BOND)=44.117 E(ANGL)=42.065 | | E(DIHE)=8.306 E(IMPR)=20.170 E(VDW )=42.611 E(ELEC)=145.043 | | E(HARM)=0.000 E(CDIH)=2.373 E(NCS )=0.000 E(NOE )=3.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610539 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8300.707 E(kin)=4347.520 temperature=300.911 | | Etotal =-12648.227 grad(E)=26.478 E(BOND)=1581.716 E(ANGL)=1211.018 | | E(DIHE)=2264.695 E(IMPR)=221.089 E(VDW )=962.038 E(ELEC)=-18928.522 | | E(HARM)=0.000 E(CDIH)=11.642 E(NCS )=0.000 E(NOE )=28.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8300.206 E(kin)=4332.650 temperature=299.882 | | Etotal =-12632.856 grad(E)=26.314 E(BOND)=1557.455 E(ANGL)=1197.124 | | E(DIHE)=2265.086 E(IMPR)=240.588 E(VDW )=977.978 E(ELEC)=-18910.432 | | E(HARM)=0.000 E(CDIH)=6.534 E(NCS )=0.000 E(NOE )=32.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.195 E(kin)=26.288 temperature=1.820 | | Etotal =26.861 grad(E)=0.138 E(BOND)=34.977 E(ANGL)=19.893 | | E(DIHE)=7.269 E(IMPR)=8.131 E(VDW )=34.102 E(ELEC)=53.990 | | E(HARM)=0.000 E(CDIH)=2.581 E(NCS )=0.000 E(NOE )=3.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8126.978 E(kin)=4353.444 temperature=301.321 | | Etotal =-12480.423 grad(E)=26.622 E(BOND)=1570.122 E(ANGL)=1223.812 | | E(DIHE)=2259.182 E(IMPR)=242.839 E(VDW )=901.977 E(ELEC)=-18716.416 | | E(HARM)=0.000 E(CDIH)=6.368 E(NCS )=0.000 E(NOE )=31.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=183.333 E(kin)=32.066 temperature=2.219 | | Etotal =171.719 grad(E)=0.370 E(BOND)=42.650 E(ANGL)=40.785 | | E(DIHE)=8.751 E(IMPR)=17.982 E(VDW )=59.815 E(ELEC)=170.453 | | E(HARM)=0.000 E(CDIH)=2.429 E(NCS )=0.000 E(NOE )=3.258 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 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 4847 SELRPN: 779 atoms have been selected out of 4847 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 4847 SELRPN: 779 atoms have been selected out of 4847 SELRPN: 779 atoms have been selected out of 4847 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 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 4847 SELRPN: 11 atoms have been selected out of 4847 SELRPN: 11 atoms have been selected out of 4847 SELRPN: 11 atoms have been selected out of 4847 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 4847 SELRPN: 9 atoms have been selected out of 4847 SELRPN: 9 atoms have been selected out of 4847 SELRPN: 9 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 96 atoms have been selected out of 4847 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 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= 14541 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 velocity [A/ps] : 0.01380 0.05334 0.03283 ang. mom. [amu A/ps] :-295395.73856 173328.04211 32060.84354 kin. ener. [Kcal/mol] : 1.19109 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 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)=-8637.206 E(kin)=3926.314 temperature=271.757 | | Etotal =-12563.519 grad(E)=26.621 E(BOND)=1558.303 E(ANGL)=1249.882 | | E(DIHE)=2264.695 E(IMPR)=290.346 E(VDW )=962.038 E(ELEC)=-18928.522 | | E(HARM)=0.000 E(CDIH)=11.642 E(NCS )=0.000 E(NOE )=28.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610996 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9086.896 E(kin)=4008.184 temperature=277.424 | | Etotal =-13095.079 grad(E)=25.324 E(BOND)=1501.682 E(ANGL)=1105.832 | | E(DIHE)=2233.995 E(IMPR)=203.301 E(VDW )=931.443 E(ELEC)=-19107.918 | | E(HARM)=0.000 E(CDIH)=4.549 E(NCS )=0.000 E(NOE )=32.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8845.253 E(kin)=4028.998 temperature=278.864 | | Etotal =-12874.251 grad(E)=26.012 E(BOND)=1510.102 E(ANGL)=1173.274 | | E(DIHE)=2252.971 E(IMPR)=227.319 E(VDW )=927.284 E(ELEC)=-19003.034 | | E(HARM)=0.000 E(CDIH)=6.566 E(NCS )=0.000 E(NOE )=31.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.064 E(kin)=34.585 temperature=2.394 | | Etotal =145.252 grad(E)=0.345 E(BOND)=33.032 E(ANGL)=38.852 | | E(DIHE)=9.656 E(IMPR)=15.321 E(VDW )=20.292 E(ELEC)=67.809 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=3.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612595 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9098.823 E(kin)=3991.563 temperature=276.273 | | Etotal =-13090.385 grad(E)=25.418 E(BOND)=1498.919 E(ANGL)=1118.896 | | E(DIHE)=2252.088 E(IMPR)=209.551 E(VDW )=1002.642 E(ELEC)=-19214.553 | | E(HARM)=0.000 E(CDIH)=9.137 E(NCS )=0.000 E(NOE )=32.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9075.204 E(kin)=3974.754 temperature=275.110 | | Etotal =-13049.957 grad(E)=25.675 E(BOND)=1480.813 E(ANGL)=1142.753 | | E(DIHE)=2250.343 E(IMPR)=213.765 E(VDW )=957.852 E(ELEC)=-19132.875 | | E(HARM)=0.000 E(CDIH)=6.904 E(NCS )=0.000 E(NOE )=30.489 | | 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)=13.815 E(kin)=32.227 temperature=2.231 | | Etotal =34.191 grad(E)=0.261 E(BOND)=26.018 E(ANGL)=25.558 | | E(DIHE)=7.688 E(IMPR)=9.305 E(VDW )=20.059 E(ELEC)=42.352 | | E(HARM)=0.000 E(CDIH)=2.063 E(NCS )=0.000 E(NOE )=4.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8960.228 E(kin)=4001.876 temperature=276.987 | | Etotal =-12962.104 grad(E)=25.843 E(BOND)=1495.457 E(ANGL)=1158.013 | | E(DIHE)=2251.657 E(IMPR)=220.542 E(VDW )=942.568 E(ELEC)=-19067.954 | | E(HARM)=0.000 E(CDIH)=6.735 E(NCS )=0.000 E(NOE )=30.878 | | 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)=151.605 E(kin)=43.046 temperature=2.979 | | Etotal =137.302 grad(E)=0.349 E(BOND)=33.144 E(ANGL)=36.252 | | E(DIHE)=8.826 E(IMPR)=14.373 E(VDW )=25.311 E(ELEC)=86.084 | | E(HARM)=0.000 E(CDIH)=2.067 E(NCS )=0.000 E(NOE )=4.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614554 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9188.173 E(kin)=3959.495 temperature=274.054 | | Etotal =-13147.667 grad(E)=25.405 E(BOND)=1457.476 E(ANGL)=1159.253 | | E(DIHE)=2248.297 E(IMPR)=233.508 E(VDW )=1065.605 E(ELEC)=-19350.123 | | E(HARM)=0.000 E(CDIH)=6.932 E(NCS )=0.000 E(NOE )=31.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9184.818 E(kin)=3983.387 temperature=275.708 | | Etotal =-13168.205 grad(E)=25.446 E(BOND)=1473.832 E(ANGL)=1123.636 | | E(DIHE)=2246.179 E(IMPR)=220.312 E(VDW )=1012.293 E(ELEC)=-19281.264 | | E(HARM)=0.000 E(CDIH)=7.769 E(NCS )=0.000 E(NOE )=29.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.789 E(kin)=34.703 temperature=2.402 | | Etotal =49.459 grad(E)=0.237 E(BOND)=23.304 E(ANGL)=28.842 | | E(DIHE)=7.480 E(IMPR)=9.511 E(VDW )=29.246 E(ELEC)=34.511 | | E(HARM)=0.000 E(CDIH)=2.345 E(NCS )=0.000 E(NOE )=2.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9035.091 E(kin)=3995.713 temperature=276.561 | | Etotal =-13030.804 grad(E)=25.711 E(BOND)=1488.249 E(ANGL)=1146.554 | | E(DIHE)=2249.831 E(IMPR)=220.465 E(VDW )=965.809 E(ELEC)=-19139.058 | | E(HARM)=0.000 E(CDIH)=7.080 E(NCS )=0.000 E(NOE )=30.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=165.303 E(kin)=41.385 temperature=2.864 | | Etotal =151.072 grad(E)=0.368 E(BOND)=31.895 E(ANGL)=37.630 | | E(DIHE)=8.789 E(IMPR)=12.957 E(VDW )=42.339 E(ELEC)=124.293 | | E(HARM)=0.000 E(CDIH)=2.218 E(NCS )=0.000 E(NOE )=3.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617289 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9206.212 E(kin)=4006.400 temperature=277.300 | | Etotal =-13212.612 grad(E)=25.287 E(BOND)=1451.408 E(ANGL)=1148.261 | | E(DIHE)=2235.609 E(IMPR)=225.621 E(VDW )=1078.944 E(ELEC)=-19393.788 | | E(HARM)=0.000 E(CDIH)=3.559 E(NCS )=0.000 E(NOE )=37.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9199.546 E(kin)=3976.767 temperature=275.249 | | Etotal =-13176.313 grad(E)=25.411 E(BOND)=1467.995 E(ANGL)=1117.062 | | E(DIHE)=2236.679 E(IMPR)=233.483 E(VDW )=1062.073 E(ELEC)=-19329.138 | | E(HARM)=0.000 E(CDIH)=5.208 E(NCS )=0.000 E(NOE )=30.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.186 E(kin)=26.088 temperature=1.806 | | Etotal =28.338 grad(E)=0.204 E(BOND)=24.268 E(ANGL)=21.908 | | E(DIHE)=4.512 E(IMPR)=8.891 E(VDW )=19.298 E(ELEC)=27.170 | | E(HARM)=0.000 E(CDIH)=1.609 E(NCS )=0.000 E(NOE )=5.248 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9076.205 E(kin)=3990.977 temperature=276.233 | | Etotal =-13067.181 grad(E)=25.636 E(BOND)=1483.186 E(ANGL)=1139.181 | | E(DIHE)=2246.543 E(IMPR)=223.720 E(VDW )=989.875 E(ELEC)=-19186.578 | | E(HARM)=0.000 E(CDIH)=6.612 E(NCS )=0.000 E(NOE )=30.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=160.095 E(kin)=39.013 temperature=2.700 | | Etotal =145.903 grad(E)=0.359 E(BOND)=31.418 E(ANGL)=36.676 | | E(DIHE)=9.770 E(IMPR)=13.321 E(VDW )=56.347 E(ELEC)=136.182 | | E(HARM)=0.000 E(CDIH)=2.234 E(NCS )=0.000 E(NOE )=4.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 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 4847 SELRPN: 779 atoms have been selected out of 4847 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 4847 SELRPN: 779 atoms have been selected out of 4847 SELRPN: 779 atoms have been selected out of 4847 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 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 4847 SELRPN: 11 atoms have been selected out of 4847 SELRPN: 11 atoms have been selected out of 4847 SELRPN: 11 atoms have been selected out of 4847 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 4847 SELRPN: 9 atoms have been selected out of 4847 SELRPN: 9 atoms have been selected out of 4847 SELRPN: 9 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 96 atoms have been selected out of 4847 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 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= 14541 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 velocity [A/ps] : 0.00322 -0.00479 0.00334 ang. mom. [amu A/ps] :-227971.69906 213701.69945 11457.60144 kin. ener. [Kcal/mol] : 0.01287 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 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)=-9538.775 E(kin)=3588.514 temperature=248.377 | | Etotal =-13127.288 grad(E)=25.655 E(BOND)=1429.986 E(ANGL)=1186.543 | | E(DIHE)=2235.609 E(IMPR)=294.085 E(VDW )=1078.944 E(ELEC)=-19393.788 | | E(HARM)=0.000 E(CDIH)=3.559 E(NCS )=0.000 E(NOE )=37.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617226 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9916.905 E(kin)=3597.491 temperature=248.998 | | Etotal =-13514.395 grad(E)=24.552 E(BOND)=1407.548 E(ANGL)=1059.342 | | E(DIHE)=2248.490 E(IMPR)=219.899 E(VDW )=1049.528 E(ELEC)=-19537.830 | | E(HARM)=0.000 E(CDIH)=6.365 E(NCS )=0.000 E(NOE )=32.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9765.925 E(kin)=3657.337 temperature=253.140 | | Etotal =-13423.261 grad(E)=24.949 E(BOND)=1421.182 E(ANGL)=1077.519 | | E(DIHE)=2240.130 E(IMPR)=220.914 E(VDW )=1041.144 E(ELEC)=-19458.439 | | E(HARM)=0.000 E(CDIH)=6.617 E(NCS )=0.000 E(NOE )=27.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.156 E(kin)=32.516 temperature=2.251 | | Etotal =115.132 grad(E)=0.251 E(BOND)=33.905 E(ANGL)=32.432 | | E(DIHE)=5.101 E(IMPR)=12.387 E(VDW )=20.187 E(ELEC)=52.976 | | E(HARM)=0.000 E(CDIH)=1.420 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 | ------------------------------------------------------------------------------- NBONDS: found 617089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616849 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9979.982 E(kin)=3623.893 temperature=250.825 | | Etotal =-13603.874 grad(E)=24.262 E(BOND)=1387.802 E(ANGL)=1038.663 | | E(DIHE)=2248.610 E(IMPR)=206.539 E(VDW )=1009.599 E(ELEC)=-19534.876 | | E(HARM)=0.000 E(CDIH)=10.138 E(NCS )=0.000 E(NOE )=29.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9945.590 E(kin)=3620.428 temperature=250.586 | | Etotal =-13566.018 grad(E)=24.621 E(BOND)=1396.378 E(ANGL)=1055.870 | | E(DIHE)=2247.938 E(IMPR)=213.351 E(VDW )=1006.519 E(ELEC)=-19523.004 | | E(HARM)=0.000 E(CDIH)=7.667 E(NCS )=0.000 E(NOE )=29.264 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.492 E(kin)=20.314 temperature=1.406 | | Etotal =30.611 grad(E)=0.223 E(BOND)=23.847 E(ANGL)=24.582 | | E(DIHE)=7.245 E(IMPR)=11.392 E(VDW )=26.691 E(ELEC)=27.841 | | E(HARM)=0.000 E(CDIH)=2.230 E(NCS )=0.000 E(NOE )=2.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9855.757 E(kin)=3638.882 temperature=251.863 | | Etotal =-13494.640 grad(E)=24.785 E(BOND)=1408.780 E(ANGL)=1066.694 | | E(DIHE)=2244.034 E(IMPR)=217.133 E(VDW )=1023.832 E(ELEC)=-19490.722 | | E(HARM)=0.000 E(CDIH)=7.142 E(NCS )=0.000 E(NOE )=28.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.769 E(kin)=32.795 temperature=2.270 | | Etotal =110.413 grad(E)=0.289 E(BOND)=31.827 E(ANGL)=30.744 | | E(DIHE)=7.382 E(IMPR)=12.487 E(VDW )=29.321 E(ELEC)=53.226 | | E(HARM)=0.000 E(CDIH)=1.941 E(NCS )=0.000 E(NOE )=4.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617899 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10074.037 E(kin)=3634.289 temperature=251.545 | | Etotal =-13708.327 grad(E)=24.308 E(BOND)=1383.739 E(ANGL)=1018.346 | | E(DIHE)=2246.299 E(IMPR)=202.047 E(VDW )=1054.684 E(ELEC)=-19647.909 | | E(HARM)=0.000 E(CDIH)=4.252 E(NCS )=0.000 E(NOE )=30.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10011.864 E(kin)=3624.359 temperature=250.858 | | Etotal =-13636.223 grad(E)=24.494 E(BOND)=1390.115 E(ANGL)=1059.037 | | E(DIHE)=2247.632 E(IMPR)=202.323 E(VDW )=1018.083 E(ELEC)=-19588.780 | | E(HARM)=0.000 E(CDIH)=5.851 E(NCS )=0.000 E(NOE )=29.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.330 E(kin)=23.330 temperature=1.615 | | Etotal =48.528 grad(E)=0.218 E(BOND)=28.859 E(ANGL)=24.223 | | E(DIHE)=5.939 E(IMPR)=6.704 E(VDW )=31.724 E(ELEC)=59.621 | | E(HARM)=0.000 E(CDIH)=1.701 E(NCS )=0.000 E(NOE )=1.914 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9907.793 E(kin)=3634.041 temperature=251.528 | | Etotal =-13541.834 grad(E)=24.688 E(BOND)=1402.558 E(ANGL)=1064.142 | | E(DIHE)=2245.234 E(IMPR)=212.196 E(VDW )=1021.915 E(ELEC)=-19523.408 | | E(HARM)=0.000 E(CDIH)=6.712 E(NCS )=0.000 E(NOE )=28.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.988 E(kin)=30.746 temperature=2.128 | | Etotal =115.616 grad(E)=0.300 E(BOND)=32.099 E(ANGL)=28.961 | | E(DIHE)=7.139 E(IMPR)=12.949 E(VDW )=30.265 E(ELEC)=72.183 | | E(HARM)=0.000 E(CDIH)=1.962 E(NCS )=0.000 E(NOE )=3.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620011 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10159.246 E(kin)=3586.832 temperature=248.260 | | Etotal =-13746.078 grad(E)=24.307 E(BOND)=1401.723 E(ANGL)=1039.959 | | E(DIHE)=2252.610 E(IMPR)=210.229 E(VDW )=1097.040 E(ELEC)=-19782.997 | | E(HARM)=0.000 E(CDIH)=3.502 E(NCS )=0.000 E(NOE )=31.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10107.702 E(kin)=3621.542 temperature=250.663 | | Etotal =-13729.245 grad(E)=24.324 E(BOND)=1383.887 E(ANGL)=1039.427 | | E(DIHE)=2255.882 E(IMPR)=214.763 E(VDW )=1052.895 E(ELEC)=-19710.214 | | E(HARM)=0.000 E(CDIH)=5.030 E(NCS )=0.000 E(NOE )=29.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.295 E(kin)=24.585 temperature=1.702 | | Etotal =42.540 grad(E)=0.188 E(BOND)=29.430 E(ANGL)=24.559 | | E(DIHE)=10.500 E(IMPR)=8.690 E(VDW )=14.201 E(ELEC)=54.165 | | E(HARM)=0.000 E(CDIH)=1.549 E(NCS )=0.000 E(NOE )=3.545 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9957.770 E(kin)=3630.917 temperature=251.312 | | Etotal =-13588.687 grad(E)=24.597 E(BOND)=1397.891 E(ANGL)=1057.963 | | E(DIHE)=2247.896 E(IMPR)=212.838 E(VDW )=1029.660 E(ELEC)=-19570.109 | | E(HARM)=0.000 E(CDIH)=6.291 E(NCS )=0.000 E(NOE )=28.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=143.720 E(kin)=29.823 temperature=2.064 | | Etotal =130.626 grad(E)=0.318 E(BOND)=32.475 E(ANGL)=29.906 | | E(DIHE)=9.330 E(IMPR)=12.078 E(VDW )=30.287 E(ELEC)=105.756 | | E(HARM)=0.000 E(CDIH)=2.004 E(NCS )=0.000 E(NOE )=3.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 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 4847 SELRPN: 779 atoms have been selected out of 4847 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 4847 SELRPN: 779 atoms have been selected out of 4847 SELRPN: 779 atoms have been selected out of 4847 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 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 4847 SELRPN: 11 atoms have been selected out of 4847 SELRPN: 11 atoms have been selected out of 4847 SELRPN: 11 atoms have been selected out of 4847 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 4847 SELRPN: 9 atoms have been selected out of 4847 SELRPN: 9 atoms have been selected out of 4847 SELRPN: 9 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 96 atoms have been selected out of 4847 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 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= 14541 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 velocity [A/ps] : -0.00083 0.00985 -0.01047 ang. mom. [amu A/ps] : -43779.62173 128835.63657 111019.72791 kin. ener. [Kcal/mol] : 0.06001 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 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)=-10421.266 E(kin)=3248.074 temperature=224.813 | | Etotal =-13669.340 grad(E)=24.758 E(BOND)=1380.784 E(ANGL)=1073.716 | | E(DIHE)=2252.610 E(IMPR)=274.149 E(VDW )=1097.040 E(ELEC)=-19782.997 | | E(HARM)=0.000 E(CDIH)=3.502 E(NCS )=0.000 E(NOE )=31.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621395 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10842.598 E(kin)=3294.044 temperature=227.995 | | Etotal =-14136.642 grad(E)=23.805 E(BOND)=1333.821 E(ANGL)=973.521 | | E(DIHE)=2258.289 E(IMPR)=204.814 E(VDW )=1139.391 E(ELEC)=-20081.004 | | E(HARM)=0.000 E(CDIH)=6.557 E(NCS )=0.000 E(NOE )=27.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10667.231 E(kin)=3303.658 temperature=228.661 | | Etotal =-13970.890 grad(E)=24.070 E(BOND)=1342.748 E(ANGL)=985.573 | | E(DIHE)=2257.934 E(IMPR)=217.657 E(VDW )=1112.615 E(ELEC)=-19922.802 | | E(HARM)=0.000 E(CDIH)=5.596 E(NCS )=0.000 E(NOE )=29.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.427 E(kin)=27.605 temperature=1.911 | | Etotal =113.088 grad(E)=0.323 E(BOND)=23.615 E(ANGL)=27.697 | | E(DIHE)=2.667 E(IMPR)=14.516 E(VDW )=31.084 E(ELEC)=99.149 | | E(HARM)=0.000 E(CDIH)=1.507 E(NCS )=0.000 E(NOE )=2.628 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 621911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10833.167 E(kin)=3281.957 temperature=227.158 | | Etotal =-14115.124 grad(E)=23.826 E(BOND)=1343.822 E(ANGL)=965.501 | | E(DIHE)=2242.251 E(IMPR)=197.410 E(VDW )=1123.572 E(ELEC)=-20022.815 | | E(HARM)=0.000 E(CDIH)=5.768 E(NCS )=0.000 E(NOE )=29.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10864.680 E(kin)=3249.444 temperature=224.908 | | Etotal =-14114.124 grad(E)=23.709 E(BOND)=1326.965 E(ANGL)=976.056 | | E(DIHE)=2250.007 E(IMPR)=203.826 E(VDW )=1157.861 E(ELEC)=-20062.779 | | E(HARM)=0.000 E(CDIH)=4.884 E(NCS )=0.000 E(NOE )=29.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.469 E(kin)=25.939 temperature=1.795 | | Etotal =30.179 grad(E)=0.235 E(BOND)=23.825 E(ANGL)=16.247 | | E(DIHE)=6.111 E(IMPR)=8.844 E(VDW )=11.755 E(ELEC)=32.222 | | E(HARM)=0.000 E(CDIH)=1.628 E(NCS )=0.000 E(NOE )=3.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10765.956 E(kin)=3276.551 temperature=226.784 | | Etotal =-14042.507 grad(E)=23.889 E(BOND)=1334.857 E(ANGL)=980.814 | | E(DIHE)=2253.971 E(IMPR)=210.741 E(VDW )=1135.238 E(ELEC)=-19992.791 | | E(HARM)=0.000 E(CDIH)=5.240 E(NCS )=0.000 E(NOE )=29.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=133.694 E(kin)=38.108 temperature=2.638 | | Etotal =109.448 grad(E)=0.335 E(BOND)=24.999 E(ANGL)=23.199 | | E(DIHE)=6.159 E(IMPR)=13.867 E(VDW )=32.619 E(ELEC)=101.651 | | E(HARM)=0.000 E(CDIH)=1.608 E(NCS )=0.000 E(NOE )=3.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626198 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10902.561 E(kin)=3303.814 temperature=228.671 | | Etotal =-14206.375 grad(E)=23.367 E(BOND)=1313.089 E(ANGL)=965.986 | | E(DIHE)=2240.561 E(IMPR)=210.016 E(VDW )=1160.813 E(ELEC)=-20131.192 | | E(HARM)=0.000 E(CDIH)=4.480 E(NCS )=0.000 E(NOE )=29.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10856.322 E(kin)=3259.489 temperature=225.603 | | Etotal =-14115.811 grad(E)=23.679 E(BOND)=1324.198 E(ANGL)=970.395 | | E(DIHE)=2241.541 E(IMPR)=200.564 E(VDW )=1125.904 E(ELEC)=-20015.376 | | E(HARM)=0.000 E(CDIH)=6.265 E(NCS )=0.000 E(NOE )=30.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.232 E(kin)=33.496 temperature=2.318 | | Etotal =40.843 grad(E)=0.199 E(BOND)=28.498 E(ANGL)=16.998 | | E(DIHE)=3.952 E(IMPR)=9.799 E(VDW )=20.846 E(ELEC)=55.022 | | E(HARM)=0.000 E(CDIH)=1.968 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10796.078 E(kin)=3270.863 temperature=226.391 | | Etotal =-14066.941 grad(E)=23.819 E(BOND)=1331.304 E(ANGL)=977.341 | | E(DIHE)=2249.827 E(IMPR)=207.349 E(VDW )=1132.127 E(ELEC)=-20000.319 | | E(HARM)=0.000 E(CDIH)=5.581 E(NCS )=0.000 E(NOE )=29.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=117.817 E(kin)=37.508 temperature=2.596 | | Etotal =98.671 grad(E)=0.313 E(BOND)=26.694 E(ANGL)=21.892 | | E(DIHE)=8.052 E(IMPR)=13.536 E(VDW )=29.556 E(ELEC)=89.505 | | E(HARM)=0.000 E(CDIH)=1.803 E(NCS )=0.000 E(NOE )=3.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628824 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10961.949 E(kin)=3254.546 temperature=225.261 | | Etotal =-14216.495 grad(E)=23.547 E(BOND)=1328.581 E(ANGL)=946.804 | | E(DIHE)=2240.565 E(IMPR)=189.714 E(VDW )=1264.616 E(ELEC)=-20225.981 | | E(HARM)=0.000 E(CDIH)=4.294 E(NCS )=0.000 E(NOE )=34.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10953.652 E(kin)=3257.014 temperature=225.432 | | Etotal =-14210.666 grad(E)=23.559 E(BOND)=1327.773 E(ANGL)=960.582 | | E(DIHE)=2236.553 E(IMPR)=193.010 E(VDW )=1218.152 E(ELEC)=-20180.552 | | E(HARM)=0.000 E(CDIH)=7.358 E(NCS )=0.000 E(NOE )=26.458 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.785 E(kin)=17.305 temperature=1.198 | | Etotal =20.573 grad(E)=0.127 E(BOND)=22.611 E(ANGL)=15.993 | | E(DIHE)=2.215 E(IMPR)=10.241 E(VDW )=24.522 E(ELEC)=37.743 | | E(HARM)=0.000 E(CDIH)=1.804 E(NCS )=0.000 E(NOE )=2.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10835.472 E(kin)=3267.401 temperature=226.151 | | Etotal =-14102.873 grad(E)=23.754 E(BOND)=1330.421 E(ANGL)=973.151 | | E(DIHE)=2246.509 E(IMPR)=203.764 E(VDW )=1153.633 E(ELEC)=-20045.377 | | E(HARM)=0.000 E(CDIH)=6.026 E(NCS )=0.000 E(NOE )=29.001 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=123.143 E(kin)=34.146 temperature=2.363 | | Etotal =106.212 grad(E)=0.300 E(BOND)=25.780 E(ANGL)=21.818 | | E(DIHE)=9.104 E(IMPR)=14.219 E(VDW )=46.830 E(ELEC)=111.603 | | E(HARM)=0.000 E(CDIH)=1.960 E(NCS )=0.000 E(NOE )=3.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 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 4847 SELRPN: 779 atoms have been selected out of 4847 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 4847 SELRPN: 779 atoms have been selected out of 4847 SELRPN: 779 atoms have been selected out of 4847 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 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 4847 SELRPN: 11 atoms have been selected out of 4847 SELRPN: 11 atoms have been selected out of 4847 SELRPN: 11 atoms have been selected out of 4847 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 4847 SELRPN: 9 atoms have been selected out of 4847 SELRPN: 9 atoms have been selected out of 4847 SELRPN: 9 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 96 atoms have been selected out of 4847 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 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= 14541 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 velocity [A/ps] : -0.00066 -0.00366 0.00109 ang. mom. [amu A/ps] : 101117.47942 -66668.13319-106777.67388 kin. ener. [Kcal/mol] : 0.00434 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 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)=-11303.385 E(kin)=2885.502 temperature=199.718 | | Etotal =-14188.886 grad(E)=23.668 E(BOND)=1310.164 E(ANGL)=978.717 | | E(DIHE)=2240.565 E(IMPR)=203.826 E(VDW )=1264.616 E(ELEC)=-20225.981 | | E(HARM)=0.000 E(CDIH)=4.294 E(NCS )=0.000 E(NOE )=34.912 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 629262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629266 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11677.029 E(kin)=2930.545 temperature=202.836 | | Etotal =-14607.574 grad(E)=22.135 E(BOND)=1233.443 E(ANGL)=856.128 | | E(DIHE)=2251.629 E(IMPR)=186.814 E(VDW )=1191.554 E(ELEC)=-20363.414 | | E(HARM)=0.000 E(CDIH)=3.106 E(NCS )=0.000 E(NOE )=33.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11510.529 E(kin)=2935.567 temperature=203.183 | | Etotal =-14446.096 grad(E)=22.648 E(BOND)=1262.636 E(ANGL)=884.865 | | E(DIHE)=2246.840 E(IMPR)=197.614 E(VDW )=1222.532 E(ELEC)=-20300.144 | | E(HARM)=0.000 E(CDIH)=6.726 E(NCS )=0.000 E(NOE )=32.835 | | 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)=115.426 E(kin)=25.604 temperature=1.772 | | Etotal =109.488 grad(E)=0.303 E(BOND)=27.254 E(ANGL)=24.045 | | E(DIHE)=3.149 E(IMPR)=8.985 E(VDW )=25.531 E(ELEC)=55.747 | | E(HARM)=0.000 E(CDIH)=1.791 E(NCS )=0.000 E(NOE )=2.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630340 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11755.404 E(kin)=2893.182 temperature=200.250 | | Etotal =-14648.586 grad(E)=22.013 E(BOND)=1271.329 E(ANGL)=834.062 | | E(DIHE)=2238.739 E(IMPR)=183.587 E(VDW )=1191.089 E(ELEC)=-20402.691 | | E(HARM)=0.000 E(CDIH)=5.864 E(NCS )=0.000 E(NOE )=29.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11715.007 E(kin)=2898.228 temperature=200.599 | | Etotal =-14613.236 grad(E)=22.248 E(BOND)=1238.965 E(ANGL)=872.592 | | E(DIHE)=2239.817 E(IMPR)=176.571 E(VDW )=1205.024 E(ELEC)=-20381.411 | | E(HARM)=0.000 E(CDIH)=6.461 E(NCS )=0.000 E(NOE )=28.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.686 E(kin)=22.790 temperature=1.577 | | Etotal =27.381 grad(E)=0.219 E(BOND)=24.165 E(ANGL)=19.210 | | E(DIHE)=6.817 E(IMPR)=6.495 E(VDW )=21.971 E(ELEC)=27.229 | | E(HARM)=0.000 E(CDIH)=2.218 E(NCS )=0.000 E(NOE )=2.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11612.768 E(kin)=2916.898 temperature=201.891 | | Etotal =-14529.666 grad(E)=22.448 E(BOND)=1250.801 E(ANGL)=878.729 | | E(DIHE)=2243.329 E(IMPR)=187.092 E(VDW )=1213.778 E(ELEC)=-20340.777 | | E(HARM)=0.000 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=30.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=131.291 E(kin)=30.594 temperature=2.118 | | Etotal =115.554 grad(E)=0.332 E(BOND)=28.345 E(ANGL)=22.611 | | E(DIHE)=6.365 E(IMPR)=13.121 E(VDW )=25.375 E(ELEC)=59.797 | | E(HARM)=0.000 E(CDIH)=2.020 E(NCS )=0.000 E(NOE )=3.130 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 631126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631784 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11749.688 E(kin)=2874.193 temperature=198.935 | | Etotal =-14623.882 grad(E)=22.414 E(BOND)=1239.719 E(ANGL)=866.115 | | E(DIHE)=2252.215 E(IMPR)=204.902 E(VDW )=1260.139 E(ELEC)=-20487.091 | | E(HARM)=0.000 E(CDIH)=7.271 E(NCS )=0.000 E(NOE )=32.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11759.824 E(kin)=2889.159 temperature=199.971 | | Etotal =-14648.983 grad(E)=22.107 E(BOND)=1230.563 E(ANGL)=868.776 | | E(DIHE)=2246.675 E(IMPR)=183.134 E(VDW )=1219.874 E(ELEC)=-20433.866 | | E(HARM)=0.000 E(CDIH)=5.258 E(NCS )=0.000 E(NOE )=30.604 | | 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 50 steps ----------------------- | E(kin)+E(total)=6.570 E(kin)=14.443 temperature=1.000 | | Etotal =15.678 grad(E)=0.157 E(BOND)=17.197 E(ANGL)=15.024 | | E(DIHE)=4.270 E(IMPR)=7.263 E(VDW )=17.133 E(ELEC)=27.069 | | E(HARM)=0.000 E(CDIH)=0.978 E(NCS )=0.000 E(NOE )=2.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11661.787 E(kin)=2907.651 temperature=201.251 | | Etotal =-14569.438 grad(E)=22.335 E(BOND)=1244.055 E(ANGL)=875.411 | | E(DIHE)=2244.444 E(IMPR)=185.773 E(VDW )=1215.810 E(ELEC)=-20371.807 | | E(HARM)=0.000 E(CDIH)=6.148 E(NCS )=0.000 E(NOE )=30.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=127.717 E(kin)=29.403 temperature=2.035 | | Etotal =110.215 grad(E)=0.328 E(BOND)=26.930 E(ANGL)=20.931 | | E(DIHE)=5.965 E(IMPR)=11.655 E(VDW )=23.138 E(ELEC)=67.481 | | E(HARM)=0.000 E(CDIH)=1.854 E(NCS )=0.000 E(NOE )=3.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633358 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11796.619 E(kin)=2881.817 temperature=199.463 | | Etotal =-14678.436 grad(E)=22.120 E(BOND)=1252.755 E(ANGL)=860.668 | | E(DIHE)=2237.360 E(IMPR)=190.691 E(VDW )=1266.023 E(ELEC)=-20513.755 | | E(HARM)=0.000 E(CDIH)=4.232 E(NCS )=0.000 E(NOE )=23.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11777.261 E(kin)=2895.299 temperature=200.396 | | Etotal =-14672.560 grad(E)=22.026 E(BOND)=1238.337 E(ANGL)=855.907 | | E(DIHE)=2241.787 E(IMPR)=189.825 E(VDW )=1260.733 E(ELEC)=-20491.187 | | E(HARM)=0.000 E(CDIH)=4.535 E(NCS )=0.000 E(NOE )=27.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.140 E(kin)=14.505 temperature=1.004 | | Etotal =20.489 grad(E)=0.124 E(BOND)=16.178 E(ANGL)=14.281 | | E(DIHE)=6.635 E(IMPR)=6.344 E(VDW )=19.653 E(ELEC)=27.137 | | E(HARM)=0.000 E(CDIH)=1.455 E(NCS )=0.000 E(NOE )=2.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11690.655 E(kin)=2904.563 temperature=201.037 | | Etotal =-14595.219 grad(E)=22.257 E(BOND)=1242.625 E(ANGL)=870.535 | | E(DIHE)=2243.780 E(IMPR)=186.786 E(VDW )=1227.041 E(ELEC)=-20401.652 | | E(HARM)=0.000 E(CDIH)=5.745 E(NCS )=0.000 E(NOE )=29.922 | | 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 200 steps ----------------------- | E(kin)+E(total)=121.686 E(kin)=27.011 temperature=1.870 | | Etotal =105.874 grad(E)=0.320 E(BOND)=24.809 E(ANGL)=21.234 | | E(DIHE)=6.246 E(IMPR)=10.725 E(VDW )=29.605 E(ELEC)=79.193 | | E(HARM)=0.000 E(CDIH)=1.896 E(NCS )=0.000 E(NOE )=3.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 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 4847 SELRPN: 779 atoms have been selected out of 4847 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 4847 SELRPN: 779 atoms have been selected out of 4847 SELRPN: 779 atoms have been selected out of 4847 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 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 4847 SELRPN: 11 atoms have been selected out of 4847 SELRPN: 11 atoms have been selected out of 4847 SELRPN: 11 atoms have been selected out of 4847 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 4847 SELRPN: 9 atoms have been selected out of 4847 SELRPN: 9 atoms have been selected out of 4847 SELRPN: 9 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 96 atoms have been selected out of 4847 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 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= 14541 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 velocity [A/ps] : 0.02872 -0.01251 0.01103 ang. mom. [amu A/ps] : 82304.60535 -27045.16607 -55993.93047 kin. ener. [Kcal/mol] : 0.31947 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 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)=-12170.960 E(kin)=2487.047 temperature=172.139 | | Etotal =-14658.008 grad(E)=22.178 E(BOND)=1235.832 E(ANGL)=890.405 | | E(DIHE)=2237.360 E(IMPR)=198.306 E(VDW )=1266.023 E(ELEC)=-20513.755 | | E(HARM)=0.000 E(CDIH)=4.232 E(NCS )=0.000 E(NOE )=23.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634251 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12515.927 E(kin)=2542.219 temperature=175.958 | | Etotal =-15058.146 grad(E)=20.954 E(BOND)=1178.632 E(ANGL)=799.569 | | E(DIHE)=2232.181 E(IMPR)=162.493 E(VDW )=1318.398 E(ELEC)=-20790.289 | | E(HARM)=0.000 E(CDIH)=4.931 E(NCS )=0.000 E(NOE )=35.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12386.041 E(kin)=2571.033 temperature=177.952 | | Etotal =-14957.074 grad(E)=21.245 E(BOND)=1180.633 E(ANGL)=790.571 | | E(DIHE)=2230.892 E(IMPR)=181.340 E(VDW )=1278.326 E(ELEC)=-20651.957 | | E(HARM)=0.000 E(CDIH)=5.190 E(NCS )=0.000 E(NOE )=27.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.017 E(kin)=29.193 temperature=2.021 | | Etotal =96.056 grad(E)=0.273 E(BOND)=25.048 E(ANGL)=18.100 | | E(DIHE)=6.226 E(IMPR)=13.245 E(VDW )=28.221 E(ELEC)=83.810 | | E(HARM)=0.000 E(CDIH)=1.306 E(NCS )=0.000 E(NOE )=4.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635162 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12574.953 E(kin)=2537.243 temperature=175.614 | | Etotal =-15112.196 grad(E)=20.736 E(BOND)=1188.719 E(ANGL)=771.260 | | E(DIHE)=2230.672 E(IMPR)=162.639 E(VDW )=1278.597 E(ELEC)=-20780.145 | | E(HARM)=0.000 E(CDIH)=4.208 E(NCS )=0.000 E(NOE )=31.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12554.312 E(kin)=2535.515 temperature=175.494 | | Etotal =-15089.826 grad(E)=20.894 E(BOND)=1173.825 E(ANGL)=782.004 | | E(DIHE)=2232.796 E(IMPR)=168.069 E(VDW )=1312.381 E(ELEC)=-20792.521 | | E(HARM)=0.000 E(CDIH)=4.895 E(NCS )=0.000 E(NOE )=28.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.522 E(kin)=15.466 temperature=1.070 | | Etotal =20.180 grad(E)=0.178 E(BOND)=22.532 E(ANGL)=11.907 | | E(DIHE)=2.941 E(IMPR)=7.126 E(VDW )=17.995 E(ELEC)=25.660 | | E(HARM)=0.000 E(CDIH)=1.584 E(NCS )=0.000 E(NOE )=3.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12470.176 E(kin)=2553.274 temperature=176.723 | | Etotal =-15023.450 grad(E)=21.069 E(BOND)=1177.229 E(ANGL)=786.288 | | E(DIHE)=2231.844 E(IMPR)=174.704 E(VDW )=1295.353 E(ELEC)=-20722.239 | | E(HARM)=0.000 E(CDIH)=5.043 E(NCS )=0.000 E(NOE )=28.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=116.699 E(kin)=29.345 temperature=2.031 | | Etotal =96.035 grad(E)=0.290 E(BOND)=24.065 E(ANGL)=15.907 | | E(DIHE)=4.961 E(IMPR)=12.535 E(VDW )=29.156 E(ELEC)=93.706 | | E(HARM)=0.000 E(CDIH)=1.459 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 635372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636007 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12633.251 E(kin)=2521.004 temperature=174.490 | | Etotal =-15154.254 grad(E)=20.931 E(BOND)=1172.999 E(ANGL)=755.309 | | E(DIHE)=2235.712 E(IMPR)=172.803 E(VDW )=1243.657 E(ELEC)=-20769.786 | | E(HARM)=0.000 E(CDIH)=6.083 E(NCS )=0.000 E(NOE )=28.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12631.278 E(kin)=2535.556 temperature=175.497 | | Etotal =-15166.835 grad(E)=20.732 E(BOND)=1159.251 E(ANGL)=768.777 | | E(DIHE)=2234.197 E(IMPR)=162.269 E(VDW )=1233.380 E(ELEC)=-20755.112 | | E(HARM)=0.000 E(CDIH)=5.081 E(NCS )=0.000 E(NOE )=25.324 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.528 E(kin)=17.692 temperature=1.225 | | Etotal =22.432 grad(E)=0.137 E(BOND)=24.827 E(ANGL)=14.243 | | E(DIHE)=4.036 E(IMPR)=6.489 E(VDW )=28.040 E(ELEC)=38.676 | | E(HARM)=0.000 E(CDIH)=1.098 E(NCS )=0.000 E(NOE )=3.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12523.877 E(kin)=2547.368 temperature=176.314 | | Etotal =-15071.245 grad(E)=20.957 E(BOND)=1171.237 E(ANGL)=780.451 | | E(DIHE)=2232.628 E(IMPR)=170.559 E(VDW )=1274.696 E(ELEC)=-20733.197 | | E(HARM)=0.000 E(CDIH)=5.055 E(NCS )=0.000 E(NOE )=27.326 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=122.735 E(kin)=27.353 temperature=1.893 | | Etotal =104.331 grad(E)=0.296 E(BOND)=25.756 E(ANGL)=17.449 | | E(DIHE)=4.803 E(IMPR)=12.375 E(VDW )=41.016 E(ELEC)=81.195 | | E(HARM)=0.000 E(CDIH)=1.350 E(NCS )=0.000 E(NOE )=3.988 | | 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 636674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637907 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12636.893 E(kin)=2508.891 temperature=173.651 | | Etotal =-15145.784 grad(E)=20.911 E(BOND)=1206.895 E(ANGL)=771.556 | | E(DIHE)=2238.646 E(IMPR)=176.828 E(VDW )=1350.314 E(ELEC)=-20923.091 | | E(HARM)=0.000 E(CDIH)=4.637 E(NCS )=0.000 E(NOE )=28.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12616.464 E(kin)=2528.457 temperature=175.005 | | Etotal =-15144.921 grad(E)=20.774 E(BOND)=1158.918 E(ANGL)=772.139 | | E(DIHE)=2240.365 E(IMPR)=174.080 E(VDW )=1296.633 E(ELEC)=-20820.583 | | E(HARM)=0.000 E(CDIH)=5.686 E(NCS )=0.000 E(NOE )=27.841 | | 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)=16.680 E(kin)=21.609 temperature=1.496 | | Etotal =25.956 grad(E)=0.180 E(BOND)=23.026 E(ANGL)=12.362 | | E(DIHE)=4.546 E(IMPR)=7.766 E(VDW )=26.578 E(ELEC)=46.356 | | E(HARM)=0.000 E(CDIH)=1.322 E(NCS )=0.000 E(NOE )=1.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12547.024 E(kin)=2542.640 temperature=175.987 | | Etotal =-15089.664 grad(E)=20.911 E(BOND)=1168.157 E(ANGL)=778.373 | | E(DIHE)=2234.562 E(IMPR)=171.439 E(VDW )=1280.180 E(ELEC)=-20755.043 | | E(HARM)=0.000 E(CDIH)=5.213 E(NCS )=0.000 E(NOE )=27.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=113.907 E(kin)=27.293 temperature=1.889 | | Etotal =96.695 grad(E)=0.283 E(BOND)=25.662 E(ANGL)=16.718 | | E(DIHE)=5.804 E(IMPR)=11.501 E(VDW )=39.097 E(ELEC)=83.148 | | E(HARM)=0.000 E(CDIH)=1.370 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 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 4847 SELRPN: 779 atoms have been selected out of 4847 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 4847 SELRPN: 779 atoms have been selected out of 4847 SELRPN: 779 atoms have been selected out of 4847 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 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 4847 SELRPN: 11 atoms have been selected out of 4847 SELRPN: 11 atoms have been selected out of 4847 SELRPN: 11 atoms have been selected out of 4847 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 4847 SELRPN: 9 atoms have been selected out of 4847 SELRPN: 9 atoms have been selected out of 4847 SELRPN: 9 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 96 atoms have been selected out of 4847 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 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= 14541 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 velocity [A/ps] : 0.01566 0.00587 0.02094 ang. mom. [amu A/ps] : 131670.96481 2567.49284 44166.86036 kin. ener. [Kcal/mol] : 0.20800 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 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)=-12955.675 E(kin)=2164.563 temperature=149.819 | | Etotal =-15120.238 grad(E)=21.038 E(BOND)=1198.573 E(ANGL)=798.789 | | E(DIHE)=2238.646 E(IMPR)=183.464 E(VDW )=1350.314 E(ELEC)=-20923.091 | | E(HARM)=0.000 E(CDIH)=4.637 E(NCS )=0.000 E(NOE )=28.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637879 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13355.393 E(kin)=2172.989 temperature=150.402 | | Etotal =-15528.382 grad(E)=19.626 E(BOND)=1105.245 E(ANGL)=699.288 | | E(DIHE)=2228.373 E(IMPR)=158.142 E(VDW )=1229.961 E(ELEC)=-20983.512 | | E(HARM)=0.000 E(CDIH)=7.555 E(NCS )=0.000 E(NOE )=26.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13210.420 E(kin)=2215.864 temperature=153.370 | | Etotal =-15426.284 grad(E)=19.842 E(BOND)=1103.313 E(ANGL)=717.778 | | E(DIHE)=2231.407 E(IMPR)=161.459 E(VDW )=1257.929 E(ELEC)=-20931.794 | | E(HARM)=0.000 E(CDIH)=5.558 E(NCS )=0.000 E(NOE )=28.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.461 E(kin)=30.602 temperature=2.118 | | Etotal =105.324 grad(E)=0.356 E(BOND)=28.280 E(ANGL)=22.371 | | E(DIHE)=5.956 E(IMPR)=7.576 E(VDW )=36.197 E(ELEC)=37.257 | | E(HARM)=0.000 E(CDIH)=1.497 E(NCS )=0.000 E(NOE )=2.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638974 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13466.937 E(kin)=2166.175 temperature=149.930 | | Etotal =-15633.112 grad(E)=19.229 E(BOND)=1106.799 E(ANGL)=665.328 | | E(DIHE)=2232.508 E(IMPR)=163.198 E(VDW )=1361.594 E(ELEC)=-21195.612 | | E(HARM)=0.000 E(CDIH)=4.476 E(NCS )=0.000 E(NOE )=28.597 | | 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)=-13412.044 E(kin)=2180.272 temperature=150.906 | | Etotal =-15592.316 grad(E)=19.391 E(BOND)=1089.355 E(ANGL)=691.313 | | E(DIHE)=2229.228 E(IMPR)=147.148 E(VDW )=1319.275 E(ELEC)=-21098.684 | | E(HARM)=0.000 E(CDIH)=4.119 E(NCS )=0.000 E(NOE )=25.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.280 E(kin)=13.155 temperature=0.910 | | Etotal =38.487 grad(E)=0.145 E(BOND)=24.136 E(ANGL)=11.041 | | E(DIHE)=5.215 E(IMPR)=5.698 E(VDW )=35.949 E(ELEC)=78.706 | | E(HARM)=0.000 E(CDIH)=1.089 E(NCS )=0.000 E(NOE )=1.322 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13311.232 E(kin)=2198.068 temperature=152.138 | | Etotal =-15509.300 grad(E)=19.616 E(BOND)=1096.334 E(ANGL)=704.546 | | E(DIHE)=2230.318 E(IMPR)=154.304 E(VDW )=1288.602 E(ELEC)=-21015.239 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=26.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=137.311 E(kin)=29.520 temperature=2.043 | | Etotal =114.799 grad(E)=0.353 E(BOND)=27.201 E(ANGL)=22.052 | | E(DIHE)=5.703 E(IMPR)=9.805 E(VDW )=47.351 E(ELEC)=103.703 | | E(HARM)=0.000 E(CDIH)=1.493 E(NCS )=0.000 E(NOE )=2.507 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 639579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640104 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13491.876 E(kin)=2176.939 temperature=150.675 | | Etotal =-15668.815 grad(E)=19.156 E(BOND)=1106.325 E(ANGL)=670.227 | | E(DIHE)=2241.616 E(IMPR)=158.413 E(VDW )=1465.922 E(ELEC)=-21342.725 | | E(HARM)=0.000 E(CDIH)=3.857 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13477.711 E(kin)=2170.565 temperature=150.234 | | Etotal =-15648.276 grad(E)=19.246 E(BOND)=1084.495 E(ANGL)=678.552 | | E(DIHE)=2236.464 E(IMPR)=159.147 E(VDW )=1416.809 E(ELEC)=-21254.341 | | E(HARM)=0.000 E(CDIH)=4.681 E(NCS )=0.000 E(NOE )=25.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.555 E(kin)=13.075 temperature=0.905 | | Etotal =16.027 grad(E)=0.104 E(BOND)=22.907 E(ANGL)=8.994 | | E(DIHE)=3.926 E(IMPR)=4.885 E(VDW )=30.742 E(ELEC)=47.416 | | E(HARM)=0.000 E(CDIH)=1.252 E(NCS )=0.000 E(NOE )=1.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13366.725 E(kin)=2188.900 temperature=151.503 | | Etotal =-15555.625 grad(E)=19.493 E(BOND)=1092.387 E(ANGL)=695.881 | | E(DIHE)=2232.366 E(IMPR)=155.918 E(VDW )=1331.338 E(ELEC)=-21094.940 | | E(HARM)=0.000 E(CDIH)=4.786 E(NCS )=0.000 E(NOE )=26.638 | | 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)=136.988 E(kin)=28.391 temperature=1.965 | | Etotal =114.733 grad(E)=0.342 E(BOND)=26.444 E(ANGL)=22.390 | | E(DIHE)=5.934 E(IMPR)=8.790 E(VDW )=73.908 E(ELEC)=143.609 | | E(HARM)=0.000 E(CDIH)=1.419 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 | ------------------------------------------------------------------------------- NBONDS: found 640936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642431 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13500.258 E(kin)=2159.433 temperature=149.464 | | Etotal =-15659.692 grad(E)=19.348 E(BOND)=1090.724 E(ANGL)=711.227 | | E(DIHE)=2231.702 E(IMPR)=160.521 E(VDW )=1466.939 E(ELEC)=-21353.331 | | E(HARM)=0.000 E(CDIH)=4.588 E(NCS )=0.000 E(NOE )=27.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13510.620 E(kin)=2168.296 temperature=150.077 | | Etotal =-15678.916 grad(E)=19.170 E(BOND)=1080.859 E(ANGL)=681.505 | | E(DIHE)=2235.745 E(IMPR)=159.609 E(VDW )=1476.830 E(ELEC)=-21344.705 | | E(HARM)=0.000 E(CDIH)=4.767 E(NCS )=0.000 E(NOE )=26.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.877 E(kin)=14.090 temperature=0.975 | | Etotal =14.016 grad(E)=0.164 E(BOND)=19.615 E(ANGL)=10.737 | | E(DIHE)=3.830 E(IMPR)=5.294 E(VDW )=7.132 E(ELEC)=20.289 | | E(HARM)=0.000 E(CDIH)=1.020 E(NCS )=0.000 E(NOE )=2.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13402.699 E(kin)=2183.749 temperature=151.147 | | Etotal =-15586.448 grad(E)=19.412 E(BOND)=1089.505 E(ANGL)=692.287 | | E(DIHE)=2233.211 E(IMPR)=156.841 E(VDW )=1367.711 E(ELEC)=-21157.381 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=26.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=134.046 E(kin)=27.088 temperature=1.875 | | Etotal =113.013 grad(E)=0.338 E(BOND)=25.408 E(ANGL)=21.060 | | E(DIHE)=5.676 E(IMPR)=8.216 E(VDW )=89.880 E(ELEC)=165.128 | | E(HARM)=0.000 E(CDIH)=1.331 E(NCS )=0.000 E(NOE )=2.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 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 4847 SELRPN: 779 atoms have been selected out of 4847 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 4847 SELRPN: 779 atoms have been selected out of 4847 SELRPN: 779 atoms have been selected out of 4847 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 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 4847 SELRPN: 11 atoms have been selected out of 4847 SELRPN: 11 atoms have been selected out of 4847 SELRPN: 11 atoms have been selected out of 4847 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 4847 SELRPN: 9 atoms have been selected out of 4847 SELRPN: 9 atoms have been selected out of 4847 SELRPN: 9 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 96 atoms have been selected out of 4847 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 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= 14541 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 velocity [A/ps] : -0.00970 0.01264 -0.01815 ang. mom. [amu A/ps] : -74133.37082-114754.59297-104443.55100 kin. ener. [Kcal/mol] : 0.16897 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 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)=-13816.486 E(kin)=1810.897 temperature=125.340 | | Etotal =-15627.383 grad(E)=19.546 E(BOND)=1090.724 E(ANGL)=737.921 | | E(DIHE)=2231.702 E(IMPR)=166.135 E(VDW )=1466.939 E(ELEC)=-21353.331 | | E(HARM)=0.000 E(CDIH)=4.588 E(NCS )=0.000 E(NOE )=27.939 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 642746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642738 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14214.401 E(kin)=1825.213 temperature=126.331 | | Etotal =-16039.614 grad(E)=17.799 E(BOND)=1013.879 E(ANGL)=609.631 | | E(DIHE)=2245.542 E(IMPR)=140.250 E(VDW )=1483.028 E(ELEC)=-21567.344 | | E(HARM)=0.000 E(CDIH)=3.507 E(NCS )=0.000 E(NOE )=31.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14066.192 E(kin)=1854.426 temperature=128.353 | | Etotal =-15920.618 grad(E)=18.135 E(BOND)=1020.408 E(ANGL)=626.686 | | E(DIHE)=2237.967 E(IMPR)=143.695 E(VDW )=1475.710 E(ELEC)=-21457.390 | | E(HARM)=0.000 E(CDIH)=4.541 E(NCS )=0.000 E(NOE )=27.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.534 E(kin)=28.292 temperature=1.958 | | Etotal =99.756 grad(E)=0.382 E(BOND)=28.712 E(ANGL)=23.811 | | E(DIHE)=3.815 E(IMPR)=5.262 E(VDW )=11.678 E(ELEC)=77.894 | | E(HARM)=0.000 E(CDIH)=0.909 E(NCS )=0.000 E(NOE )=3.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642738 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14311.717 E(kin)=1802.726 temperature=124.775 | | Etotal =-16114.444 grad(E)=17.517 E(BOND)=1017.510 E(ANGL)=582.035 | | E(DIHE)=2229.788 E(IMPR)=136.748 E(VDW )=1506.664 E(ELEC)=-21619.461 | | E(HARM)=0.000 E(CDIH)=5.595 E(NCS )=0.000 E(NOE )=26.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14269.508 E(kin)=1817.084 temperature=125.768 | | Etotal =-16086.592 grad(E)=17.667 E(BOND)=1003.351 E(ANGL)=592.236 | | E(DIHE)=2237.207 E(IMPR)=141.027 E(VDW )=1503.249 E(ELEC)=-21594.490 | | E(HARM)=0.000 E(CDIH)=4.383 E(NCS )=0.000 E(NOE )=26.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.211 E(kin)=12.791 temperature=0.885 | | Etotal =25.261 grad(E)=0.166 E(BOND)=24.677 E(ANGL)=11.709 | | E(DIHE)=4.239 E(IMPR)=5.542 E(VDW )=16.473 E(ELEC)=29.986 | | E(HARM)=0.000 E(CDIH)=1.357 E(NCS )=0.000 E(NOE )=2.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14167.850 E(kin)=1835.755 temperature=127.061 | | Etotal =-16003.605 grad(E)=17.901 E(BOND)=1011.879 E(ANGL)=609.461 | | E(DIHE)=2237.587 E(IMPR)=142.361 E(VDW )=1489.479 E(ELEC)=-21525.940 | | E(HARM)=0.000 E(CDIH)=4.462 E(NCS )=0.000 E(NOE )=27.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=133.403 E(kin)=28.821 temperature=1.995 | | Etotal =110.370 grad(E)=0.376 E(BOND)=28.096 E(ANGL)=25.470 | | E(DIHE)=4.050 E(IMPR)=5.566 E(VDW )=19.836 E(ELEC)=90.457 | | E(HARM)=0.000 E(CDIH)=1.158 E(NCS )=0.000 E(NOE )=3.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642510 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14266.781 E(kin)=1799.244 temperature=124.533 | | Etotal =-16066.025 grad(E)=17.602 E(BOND)=1019.897 E(ANGL)=611.918 | | E(DIHE)=2227.059 E(IMPR)=130.975 E(VDW )=1385.078 E(ELEC)=-21472.583 | | E(HARM)=0.000 E(CDIH)=6.069 E(NCS )=0.000 E(NOE )=25.562 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14300.032 E(kin)=1800.332 temperature=124.609 | | Etotal =-16100.364 grad(E)=17.603 E(BOND)=998.836 E(ANGL)=596.821 | | E(DIHE)=2227.624 E(IMPR)=136.099 E(VDW )=1455.573 E(ELEC)=-21544.359 | | E(HARM)=0.000 E(CDIH)=3.820 E(NCS )=0.000 E(NOE )=25.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.667 E(kin)=11.557 temperature=0.800 | | Etotal =20.113 grad(E)=0.103 E(BOND)=22.344 E(ANGL)=10.076 | | E(DIHE)=1.770 E(IMPR)=5.565 E(VDW )=46.476 E(ELEC)=68.360 | | E(HARM)=0.000 E(CDIH)=1.034 E(NCS )=0.000 E(NOE )=0.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14211.911 E(kin)=1823.947 temperature=126.243 | | Etotal =-16035.858 grad(E)=17.802 E(BOND)=1007.532 E(ANGL)=605.248 | | E(DIHE)=2234.266 E(IMPR)=140.274 E(VDW )=1478.177 E(ELEC)=-21532.080 | | E(HARM)=0.000 E(CDIH)=4.248 E(NCS )=0.000 E(NOE )=26.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=125.700 E(kin)=29.616 temperature=2.050 | | Etotal =101.668 grad(E)=0.343 E(BOND)=27.028 E(ANGL)=22.402 | | E(DIHE)=5.834 E(IMPR)=6.300 E(VDW )=35.182 E(ELEC)=84.190 | | E(HARM)=0.000 E(CDIH)=1.158 E(NCS )=0.000 E(NOE )=2.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643365 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14261.723 E(kin)=1815.704 temperature=125.673 | | Etotal =-16077.427 grad(E)=17.667 E(BOND)=1038.067 E(ANGL)=601.893 | | E(DIHE)=2224.772 E(IMPR)=139.596 E(VDW )=1462.693 E(ELEC)=-21578.178 | | E(HARM)=0.000 E(CDIH)=5.175 E(NCS )=0.000 E(NOE )=28.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14262.925 E(kin)=1806.121 temperature=125.010 | | Etotal =-16069.047 grad(E)=17.690 E(BOND)=991.801 E(ANGL)=600.687 | | E(DIHE)=2227.664 E(IMPR)=136.850 E(VDW )=1403.583 E(ELEC)=-21462.157 | | E(HARM)=0.000 E(CDIH)=4.701 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.357 E(kin)=8.137 temperature=0.563 | | Etotal =9.707 grad(E)=0.072 E(BOND)=23.890 E(ANGL)=8.293 | | E(DIHE)=3.386 E(IMPR)=7.018 E(VDW )=35.978 E(ELEC)=40.652 | | E(HARM)=0.000 E(CDIH)=1.276 E(NCS )=0.000 E(NOE )=1.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14224.664 E(kin)=1819.491 temperature=125.935 | | Etotal =-16044.155 grad(E)=17.774 E(BOND)=1003.599 E(ANGL)=604.108 | | E(DIHE)=2232.616 E(IMPR)=139.418 E(VDW )=1459.529 E(ELEC)=-21514.599 | | E(HARM)=0.000 E(CDIH)=4.361 E(NCS )=0.000 E(NOE )=26.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=111.123 E(kin)=27.092 temperature=1.875 | | Etotal =89.344 grad(E)=0.303 E(BOND)=27.147 E(ANGL)=19.937 | | E(DIHE)=6.047 E(IMPR)=6.654 E(VDW )=47.909 E(ELEC)=81.522 | | E(HARM)=0.000 E(CDIH)=1.205 E(NCS )=0.000 E(NOE )=2.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 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 4847 SELRPN: 779 atoms have been selected out of 4847 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 4847 SELRPN: 779 atoms have been selected out of 4847 SELRPN: 779 atoms have been selected out of 4847 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 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 4847 SELRPN: 11 atoms have been selected out of 4847 SELRPN: 11 atoms have been selected out of 4847 SELRPN: 11 atoms have been selected out of 4847 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 4847 SELRPN: 9 atoms have been selected out of 4847 SELRPN: 9 atoms have been selected out of 4847 SELRPN: 9 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 96 atoms have been selected out of 4847 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 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= 14541 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 velocity [A/ps] : 0.01199 -0.01073 -0.00214 ang. mom. [amu A/ps] : -21197.34524 70195.20239 -57488.81389 kin. ener. [Kcal/mol] : 0.07629 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 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)=-14610.180 E(kin)=1447.341 temperature=100.177 | | Etotal =-16057.520 grad(E)=17.785 E(BOND)=1038.067 E(ANGL)=621.800 | | E(DIHE)=2224.772 E(IMPR)=139.596 E(VDW )=1462.693 E(ELEC)=-21578.178 | | E(HARM)=0.000 E(CDIH)=5.175 E(NCS )=0.000 E(NOE )=28.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644100 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14992.180 E(kin)=1467.114 temperature=101.545 | | Etotal =-16459.294 grad(E)=15.984 E(BOND)=942.410 E(ANGL)=529.743 | | E(DIHE)=2226.779 E(IMPR)=131.715 E(VDW )=1449.617 E(ELEC)=-21769.937 | | E(HARM)=0.000 E(CDIH)=4.332 E(NCS )=0.000 E(NOE )=26.046 | | 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)=-14846.297 E(kin)=1491.709 temperature=103.248 | | Etotal =-16338.006 grad(E)=16.268 E(BOND)=924.431 E(ANGL)=543.789 | | E(DIHE)=2223.334 E(IMPR)=134.237 E(VDW )=1412.778 E(ELEC)=-21609.170 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=28.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.024 E(kin)=25.429 temperature=1.760 | | Etotal =97.893 grad(E)=0.436 E(BOND)=30.133 E(ANGL)=23.249 | | E(DIHE)=3.550 E(IMPR)=3.334 E(VDW )=26.222 E(ELEC)=70.621 | | E(HARM)=0.000 E(CDIH)=0.812 E(NCS )=0.000 E(NOE )=2.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646031 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15087.468 E(kin)=1445.394 temperature=100.042 | | Etotal =-16532.862 grad(E)=15.431 E(BOND)=943.652 E(ANGL)=497.235 | | E(DIHE)=2227.944 E(IMPR)=120.858 E(VDW )=1584.617 E(ELEC)=-21939.337 | | E(HARM)=0.000 E(CDIH)=5.158 E(NCS )=0.000 E(NOE )=27.011 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15057.583 E(kin)=1455.316 temperature=100.729 | | Etotal =-16512.899 grad(E)=15.710 E(BOND)=916.784 E(ANGL)=523.514 | | E(DIHE)=2226.850 E(IMPR)=124.830 E(VDW )=1542.299 E(ELEC)=-21877.421 | | E(HARM)=0.000 E(CDIH)=3.947 E(NCS )=0.000 E(NOE )=26.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.808 E(kin)=14.500 temperature=1.004 | | Etotal =24.720 grad(E)=0.203 E(BOND)=26.980 E(ANGL)=13.142 | | E(DIHE)=3.176 E(IMPR)=4.077 E(VDW )=44.002 E(ELEC)=64.944 | | E(HARM)=0.000 E(CDIH)=0.879 E(NCS )=0.000 E(NOE )=1.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14951.940 E(kin)=1473.513 temperature=101.988 | | Etotal =-16425.453 grad(E)=15.989 E(BOND)=920.608 E(ANGL)=533.651 | | E(DIHE)=2225.092 E(IMPR)=129.533 E(VDW )=1477.538 E(ELEC)=-21743.296 | | E(HARM)=0.000 E(CDIH)=4.051 E(NCS )=0.000 E(NOE )=27.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=134.768 E(kin)=27.560 temperature=1.908 | | Etotal =112.889 grad(E)=0.440 E(BOND)=28.854 E(ANGL)=21.433 | | E(DIHE)=3.799 E(IMPR)=5.999 E(VDW )=74.201 E(ELEC)=150.307 | | E(HARM)=0.000 E(CDIH)=0.852 E(NCS )=0.000 E(NOE )=2.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648034 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15082.689 E(kin)=1457.077 temperature=100.851 | | Etotal =-16539.765 grad(E)=15.568 E(BOND)=932.973 E(ANGL)=509.447 | | E(DIHE)=2239.417 E(IMPR)=132.519 E(VDW )=1554.084 E(ELEC)=-21937.736 | | E(HARM)=0.000 E(CDIH)=4.624 E(NCS )=0.000 E(NOE )=24.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15090.156 E(kin)=1444.717 temperature=99.995 | | Etotal =-16534.873 grad(E)=15.604 E(BOND)=913.204 E(ANGL)=512.532 | | E(DIHE)=2236.969 E(IMPR)=134.609 E(VDW )=1586.398 E(ELEC)=-21948.609 | | E(HARM)=0.000 E(CDIH)=3.551 E(NCS )=0.000 E(NOE )=26.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.291 E(kin)=10.090 temperature=0.698 | | Etotal =11.255 grad(E)=0.169 E(BOND)=23.100 E(ANGL)=11.182 | | E(DIHE)=3.988 E(IMPR)=5.276 E(VDW )=15.304 E(ELEC)=30.588 | | E(HARM)=0.000 E(CDIH)=0.804 E(NCS )=0.000 E(NOE )=2.234 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14998.012 E(kin)=1463.914 temperature=101.324 | | Etotal =-16461.926 grad(E)=15.860 E(BOND)=918.140 E(ANGL)=526.612 | | E(DIHE)=2229.051 E(IMPR)=131.225 E(VDW )=1513.825 E(ELEC)=-21811.733 | | E(HARM)=0.000 E(CDIH)=3.885 E(NCS )=0.000 E(NOE )=27.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=127.917 E(kin)=26.918 temperature=1.863 | | Etotal =105.825 grad(E)=0.414 E(BOND)=27.296 E(ANGL)=21.143 | | E(DIHE)=6.802 E(IMPR)=6.245 E(VDW )=79.887 E(ELEC)=157.292 | | E(HARM)=0.000 E(CDIH)=0.869 E(NCS )=0.000 E(NOE )=2.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649368 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15037.679 E(kin)=1450.282 temperature=100.380 | | Etotal =-16487.960 grad(E)=15.803 E(BOND)=962.598 E(ANGL)=550.836 | | E(DIHE)=2228.539 E(IMPR)=132.351 E(VDW )=1507.326 E(ELEC)=-21900.154 | | E(HARM)=0.000 E(CDIH)=3.560 E(NCS )=0.000 E(NOE )=26.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15060.993 E(kin)=1439.296 temperature=99.620 | | Etotal =-16500.290 grad(E)=15.686 E(BOND)=910.821 E(ANGL)=532.764 | | E(DIHE)=2232.853 E(IMPR)=130.264 E(VDW )=1515.920 E(ELEC)=-21852.294 | | E(HARM)=0.000 E(CDIH)=3.774 E(NCS )=0.000 E(NOE )=25.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.590 E(kin)=11.186 temperature=0.774 | | Etotal =22.438 grad(E)=0.123 E(BOND)=24.223 E(ANGL)=12.433 | | E(DIHE)=4.222 E(IMPR)=4.494 E(VDW )=12.183 E(ELEC)=34.523 | | E(HARM)=0.000 E(CDIH)=0.748 E(NCS )=0.000 E(NOE )=1.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15013.757 E(kin)=1457.760 temperature=100.898 | | Etotal =-16471.517 grad(E)=15.817 E(BOND)=916.310 E(ANGL)=528.150 | | E(DIHE)=2230.001 E(IMPR)=130.985 E(VDW )=1514.349 E(ELEC)=-21821.873 | | E(HARM)=0.000 E(CDIH)=3.857 E(NCS )=0.000 E(NOE )=26.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=114.551 E(kin)=26.236 temperature=1.816 | | Etotal =93.813 grad(E)=0.372 E(BOND)=26.750 E(ANGL)=19.520 | | E(DIHE)=6.471 E(IMPR)=5.871 E(VDW )=69.458 E(ELEC)=138.427 | | E(HARM)=0.000 E(CDIH)=0.842 E(NCS )=0.000 E(NOE )=2.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 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 4847 SELRPN: 779 atoms have been selected out of 4847 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 4847 SELRPN: 779 atoms have been selected out of 4847 SELRPN: 779 atoms have been selected out of 4847 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 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 4847 SELRPN: 11 atoms have been selected out of 4847 SELRPN: 11 atoms have been selected out of 4847 SELRPN: 11 atoms have been selected out of 4847 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 4847 SELRPN: 9 atoms have been selected out of 4847 SELRPN: 9 atoms have been selected out of 4847 SELRPN: 9 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 96 atoms have been selected out of 4847 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 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= 14541 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 velocity [A/ps] : -0.01104 -0.00767 -0.00993 ang. mom. [amu A/ps] : -53827.74294 116031.02267 -59753.56774 kin. ener. [Kcal/mol] : 0.08085 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 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)=-15426.238 E(kin)=1061.723 temperature=73.486 | | Etotal =-16487.960 grad(E)=15.803 E(BOND)=962.598 E(ANGL)=550.836 | | E(DIHE)=2228.539 E(IMPR)=132.351 E(VDW )=1507.326 E(ELEC)=-21900.154 | | E(HARM)=0.000 E(CDIH)=3.560 E(NCS )=0.000 E(NOE )=26.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649169 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15789.228 E(kin)=1117.313 temperature=77.334 | | Etotal =-16906.542 grad(E)=13.673 E(BOND)=850.583 E(ANGL)=463.116 | | E(DIHE)=2230.787 E(IMPR)=111.302 E(VDW )=1569.675 E(ELEC)=-22162.688 | | E(HARM)=0.000 E(CDIH)=3.628 E(NCS )=0.000 E(NOE )=27.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15646.483 E(kin)=1128.659 temperature=78.119 | | Etotal =-16775.142 grad(E)=14.233 E(BOND)=843.729 E(ANGL)=477.793 | | E(DIHE)=2229.229 E(IMPR)=115.764 E(VDW )=1510.672 E(ELEC)=-21982.058 | | E(HARM)=0.000 E(CDIH)=3.247 E(NCS )=0.000 E(NOE )=26.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.533 E(kin)=24.631 temperature=1.705 | | Etotal =97.428 grad(E)=0.462 E(BOND)=24.594 E(ANGL)=19.866 | | E(DIHE)=2.549 E(IMPR)=5.085 E(VDW )=26.878 E(ELEC)=92.301 | | E(HARM)=0.000 E(CDIH)=0.682 E(NCS )=0.000 E(NOE )=1.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648704 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15870.653 E(kin)=1086.304 temperature=75.188 | | Etotal =-16956.956 grad(E)=13.348 E(BOND)=843.874 E(ANGL)=427.766 | | E(DIHE)=2219.137 E(IMPR)=104.780 E(VDW )=1615.996 E(ELEC)=-22197.750 | | E(HARM)=0.000 E(CDIH)=3.494 E(NCS )=0.000 E(NOE )=25.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15843.333 E(kin)=1092.542 temperature=75.620 | | Etotal =-16935.875 grad(E)=13.654 E(BOND)=828.913 E(ANGL)=439.523 | | E(DIHE)=2228.337 E(IMPR)=111.088 E(VDW )=1606.428 E(ELEC)=-22177.600 | | E(HARM)=0.000 E(CDIH)=3.442 E(NCS )=0.000 E(NOE )=23.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.094 E(kin)=10.831 temperature=0.750 | | Etotal =18.136 grad(E)=0.185 E(BOND)=19.636 E(ANGL)=12.625 | | E(DIHE)=3.407 E(IMPR)=4.273 E(VDW )=9.941 E(ELEC)=25.538 | | E(HARM)=0.000 E(CDIH)=1.271 E(NCS )=0.000 E(NOE )=1.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15744.908 E(kin)=1110.601 temperature=76.869 | | Etotal =-16855.509 grad(E)=13.944 E(BOND)=836.321 E(ANGL)=458.658 | | E(DIHE)=2228.783 E(IMPR)=113.426 E(VDW )=1558.550 E(ELEC)=-22079.829 | | E(HARM)=0.000 E(CDIH)=3.344 E(NCS )=0.000 E(NOE )=25.238 | | 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 100 steps ----------------------- | E(kin)+E(total)=127.443 E(kin)=26.232 temperature=1.816 | | Etotal =106.627 grad(E)=0.455 E(BOND)=23.454 E(ANGL)=25.361 | | E(DIHE)=3.042 E(IMPR)=5.246 E(VDW )=51.990 E(ELEC)=118.933 | | E(HARM)=0.000 E(CDIH)=1.024 E(NCS )=0.000 E(NOE )=2.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648699 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15851.127 E(kin)=1081.029 temperature=74.823 | | Etotal =-16932.156 grad(E)=13.643 E(BOND)=828.751 E(ANGL)=435.907 | | E(DIHE)=2221.373 E(IMPR)=112.859 E(VDW )=1559.606 E(ELEC)=-22120.422 | | E(HARM)=0.000 E(CDIH)=1.931 E(NCS )=0.000 E(NOE )=27.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15860.947 E(kin)=1081.315 temperature=74.843 | | Etotal =-16942.262 grad(E)=13.609 E(BOND)=824.756 E(ANGL)=438.334 | | E(DIHE)=2220.915 E(IMPR)=106.649 E(VDW )=1593.665 E(ELEC)=-22154.947 | | E(HARM)=0.000 E(CDIH)=3.349 E(NCS )=0.000 E(NOE )=25.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.405 E(kin)=8.006 temperature=0.554 | | Etotal =10.948 grad(E)=0.134 E(BOND)=21.661 E(ANGL)=8.299 | | E(DIHE)=1.906 E(IMPR)=3.874 E(VDW )=14.316 E(ELEC)=25.173 | | E(HARM)=0.000 E(CDIH)=1.003 E(NCS )=0.000 E(NOE )=1.208 | | 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)=-15783.588 E(kin)=1100.839 temperature=76.194 | | Etotal =-16884.426 grad(E)=13.832 E(BOND)=832.466 E(ANGL)=451.883 | | E(DIHE)=2226.160 E(IMPR)=111.167 E(VDW )=1570.255 E(ELEC)=-22104.868 | | E(HARM)=0.000 E(CDIH)=3.346 E(NCS )=0.000 E(NOE )=25.165 | | 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)=117.637 E(kin)=25.898 temperature=1.792 | | Etotal =96.395 grad(E)=0.411 E(BOND)=23.513 E(ANGL)=23.314 | | E(DIHE)=4.597 E(IMPR)=5.793 E(VDW )=46.307 E(ELEC)=104.380 | | E(HARM)=0.000 E(CDIH)=1.017 E(NCS )=0.000 E(NOE )=1.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649099 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15834.307 E(kin)=1071.105 temperature=74.136 | | Etotal =-16905.412 grad(E)=13.896 E(BOND)=844.800 E(ANGL)=456.521 | | E(DIHE)=2224.355 E(IMPR)=105.225 E(VDW )=1597.421 E(ELEC)=-22160.736 | | E(HARM)=0.000 E(CDIH)=3.321 E(NCS )=0.000 E(NOE )=23.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15847.409 E(kin)=1081.553 temperature=74.859 | | Etotal =-16928.962 grad(E)=13.662 E(BOND)=820.540 E(ANGL)=436.967 | | E(DIHE)=2223.717 E(IMPR)=108.279 E(VDW )=1563.817 E(ELEC)=-22111.040 | | E(HARM)=0.000 E(CDIH)=3.438 E(NCS )=0.000 E(NOE )=25.319 | | 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 50 steps ----------------------- | E(kin)+E(total)=6.551 E(kin)=8.296 temperature=0.574 | | Etotal =11.410 grad(E)=0.156 E(BOND)=21.926 E(ANGL)=9.750 | | E(DIHE)=1.460 E(IMPR)=3.815 E(VDW )=23.148 E(ELEC)=32.100 | | E(HARM)=0.000 E(CDIH)=0.863 E(NCS )=0.000 E(NOE )=1.948 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15799.543 E(kin)=1096.017 temperature=75.860 | | Etotal =-16895.560 grad(E)=13.789 E(BOND)=829.485 E(ANGL)=448.154 | | E(DIHE)=2225.549 E(IMPR)=110.445 E(VDW )=1568.645 E(ELEC)=-22106.411 | | E(HARM)=0.000 E(CDIH)=3.369 E(NCS )=0.000 E(NOE )=25.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=105.609 E(kin)=24.289 temperature=1.681 | | Etotal =85.869 grad(E)=0.372 E(BOND)=23.696 E(ANGL)=21.752 | | E(DIHE)=4.184 E(IMPR)=5.511 E(VDW )=41.832 E(ELEC)=91.848 | | E(HARM)=0.000 E(CDIH)=0.982 E(NCS )=0.000 E(NOE )=1.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 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 4847 SELRPN: 779 atoms have been selected out of 4847 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 4847 SELRPN: 779 atoms have been selected out of 4847 SELRPN: 779 atoms have been selected out of 4847 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 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 4847 SELRPN: 11 atoms have been selected out of 4847 SELRPN: 11 atoms have been selected out of 4847 SELRPN: 11 atoms have been selected out of 4847 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 4847 SELRPN: 9 atoms have been selected out of 4847 SELRPN: 9 atoms have been selected out of 4847 SELRPN: 9 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 96 atoms have been selected out of 4847 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 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= 14541 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 velocity [A/ps] : 0.00272 0.00567 -0.00082 ang. mom. [amu A/ps] : -80420.86943 -36762.63882 -73057.91298 kin. ener. [Kcal/mol] : 0.01163 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 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)=-16177.131 E(kin)=728.281 temperature=50.407 | | Etotal =-16905.412 grad(E)=13.896 E(BOND)=844.800 E(ANGL)=456.521 | | E(DIHE)=2224.355 E(IMPR)=105.225 E(VDW )=1597.421 E(ELEC)=-22160.736 | | E(HARM)=0.000 E(CDIH)=3.321 E(NCS )=0.000 E(NOE )=23.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649511 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16577.386 E(kin)=735.549 temperature=50.911 | | Etotal =-17312.935 grad(E)=11.410 E(BOND)=752.989 E(ANGL)=365.228 | | E(DIHE)=2215.273 E(IMPR)=99.265 E(VDW )=1525.525 E(ELEC)=-22298.814 | | E(HARM)=0.000 E(CDIH)=2.052 E(NCS )=0.000 E(NOE )=25.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16433.542 E(kin)=771.162 temperature=53.375 | | Etotal =-17204.703 grad(E)=11.847 E(BOND)=751.722 E(ANGL)=382.649 | | E(DIHE)=2219.953 E(IMPR)=96.635 E(VDW )=1531.321 E(ELEC)=-22213.965 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=24.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.235 E(kin)=29.122 temperature=2.016 | | Etotal =101.354 grad(E)=0.588 E(BOND)=24.464 E(ANGL)=20.025 | | E(DIHE)=3.766 E(IMPR)=2.816 E(VDW )=25.451 E(ELEC)=50.034 | | E(HARM)=0.000 E(CDIH)=0.624 E(NCS )=0.000 E(NOE )=1.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650345 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16634.097 E(kin)=730.617 temperature=50.569 | | Etotal =-17364.714 grad(E)=10.871 E(BOND)=750.809 E(ANGL)=349.600 | | E(DIHE)=2214.404 E(IMPR)=88.903 E(VDW )=1652.898 E(ELEC)=-22448.570 | | E(HARM)=0.000 E(CDIH)=2.802 E(NCS )=0.000 E(NOE )=24.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16614.719 E(kin)=728.849 temperature=50.447 | | Etotal =-17343.568 grad(E)=11.193 E(BOND)=737.503 E(ANGL)=358.545 | | E(DIHE)=2214.232 E(IMPR)=92.540 E(VDW )=1602.737 E(ELEC)=-22376.267 | | E(HARM)=0.000 E(CDIH)=2.886 E(NCS )=0.000 E(NOE )=24.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.018 E(kin)=10.984 temperature=0.760 | | Etotal =14.793 grad(E)=0.290 E(BOND)=18.591 E(ANGL)=8.979 | | E(DIHE)=1.799 E(IMPR)=2.933 E(VDW )=40.868 E(ELEC)=50.668 | | E(HARM)=0.000 E(CDIH)=0.814 E(NCS )=0.000 E(NOE )=1.564 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16524.130 E(kin)=750.005 temperature=51.911 | | Etotal =-17274.136 grad(E)=11.520 E(BOND)=744.612 E(ANGL)=370.597 | | E(DIHE)=2217.093 E(IMPR)=94.587 E(VDW )=1567.029 E(ELEC)=-22295.116 | | E(HARM)=0.000 E(CDIH)=2.816 E(NCS )=0.000 E(NOE )=24.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=126.087 E(kin)=30.528 temperature=2.113 | | Etotal =100.333 grad(E)=0.567 E(BOND)=22.860 E(ANGL)=19.648 | | E(DIHE)=4.110 E(IMPR)=3.530 E(VDW )=49.336 E(ELEC)=95.503 | | E(HARM)=0.000 E(CDIH)=0.728 E(NCS )=0.000 E(NOE )=1.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651665 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16631.971 E(kin)=734.352 temperature=50.828 | | Etotal =-17366.323 grad(E)=10.903 E(BOND)=755.810 E(ANGL)=352.744 | | E(DIHE)=2226.385 E(IMPR)=95.020 E(VDW )=1647.873 E(ELEC)=-22470.319 | | E(HARM)=0.000 E(CDIH)=2.275 E(NCS )=0.000 E(NOE )=23.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16637.122 E(kin)=722.239 temperature=49.989 | | Etotal =-17359.361 grad(E)=11.122 E(BOND)=741.377 E(ANGL)=358.447 | | E(DIHE)=2222.219 E(IMPR)=93.303 E(VDW )=1654.148 E(ELEC)=-22454.408 | | E(HARM)=0.000 E(CDIH)=2.810 E(NCS )=0.000 E(NOE )=22.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.884 E(kin)=8.160 temperature=0.565 | | Etotal =8.841 grad(E)=0.220 E(BOND)=16.767 E(ANGL)=7.883 | | E(DIHE)=2.480 E(IMPR)=3.359 E(VDW )=7.419 E(ELEC)=16.838 | | E(HARM)=0.000 E(CDIH)=0.698 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16561.794 E(kin)=740.750 temperature=51.271 | | Etotal =-17302.544 grad(E)=11.387 E(BOND)=743.534 E(ANGL)=366.547 | | E(DIHE)=2218.801 E(IMPR)=94.159 E(VDW )=1596.069 E(ELEC)=-22348.213 | | E(HARM)=0.000 E(CDIH)=2.814 E(NCS )=0.000 E(NOE )=23.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=115.925 E(kin)=28.545 temperature=1.976 | | Etotal =91.385 grad(E)=0.516 E(BOND)=21.081 E(ANGL)=17.632 | | E(DIHE)=4.376 E(IMPR)=3.526 E(VDW )=57.686 E(ELEC)=108.691 | | E(HARM)=0.000 E(CDIH)=0.718 E(NCS )=0.000 E(NOE )=1.631 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 653051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654256 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16602.148 E(kin)=707.921 temperature=48.998 | | Etotal =-17310.070 grad(E)=11.450 E(BOND)=769.306 E(ANGL)=387.848 | | E(DIHE)=2222.376 E(IMPR)=95.513 E(VDW )=1676.808 E(ELEC)=-22489.274 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=24.754 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16617.229 E(kin)=718.569 temperature=49.735 | | Etotal =-17335.798 grad(E)=11.199 E(BOND)=741.638 E(ANGL)=369.987 | | E(DIHE)=2223.680 E(IMPR)=93.937 E(VDW )=1652.978 E(ELEC)=-22443.811 | | E(HARM)=0.000 E(CDIH)=2.630 E(NCS )=0.000 E(NOE )=23.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.288 E(kin)=6.988 temperature=0.484 | | Etotal =11.782 grad(E)=0.179 E(BOND)=18.269 E(ANGL)=6.635 | | E(DIHE)=2.104 E(IMPR)=3.052 E(VDW )=10.753 E(ELEC)=19.790 | | E(HARM)=0.000 E(CDIH)=0.485 E(NCS )=0.000 E(NOE )=1.579 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16575.653 E(kin)=735.205 temperature=50.887 | | Etotal =-17310.858 grad(E)=11.340 E(BOND)=743.060 E(ANGL)=367.407 | | E(DIHE)=2220.021 E(IMPR)=94.103 E(VDW )=1610.296 E(ELEC)=-22372.113 | | E(HARM)=0.000 E(CDIH)=2.768 E(NCS )=0.000 E(NOE )=23.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=103.328 E(kin)=26.750 temperature=1.851 | | Etotal =80.656 grad(E)=0.463 E(BOND)=20.431 E(ANGL)=15.697 | | E(DIHE)=4.464 E(IMPR)=3.415 E(VDW )=55.963 E(ELEC)=103.304 | | E(HARM)=0.000 E(CDIH)=0.673 E(NCS )=0.000 E(NOE )=1.638 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 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 4847 SELRPN: 779 atoms have been selected out of 4847 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 4847 SELRPN: 779 atoms have been selected out of 4847 SELRPN: 779 atoms have been selected out of 4847 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 SELRPN: 4847 atoms have been selected out of 4847 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 4847 SELRPN: 11 atoms have been selected out of 4847 SELRPN: 11 atoms have been selected out of 4847 SELRPN: 11 atoms have been selected out of 4847 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 4847 SELRPN: 9 atoms have been selected out of 4847 SELRPN: 9 atoms have been selected out of 4847 SELRPN: 9 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 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 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 SELRPN: 6 atoms have been selected out of 4847 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 96 atoms have been selected out of 4847 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 SELRPN: 101 atoms have been selected out of 4847 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4847 atoms have been selected out of 4847 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= 14541 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 velocity [A/ps] : -0.00092 -0.01241 -0.00575 ang. mom. [amu A/ps] : 35941.88139 -32816.26043 -7200.02057 kin. ener. [Kcal/mol] : 0.05441 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 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)=-16951.845 E(kin)=358.224 temperature=24.794 | | Etotal =-17310.070 grad(E)=11.450 E(BOND)=769.306 E(ANGL)=387.848 | | E(DIHE)=2222.376 E(IMPR)=95.513 E(VDW )=1676.808 E(ELEC)=-22489.274 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=24.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654804 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17348.280 E(kin)=373.348 temperature=25.841 | | Etotal =-17721.628 grad(E)=7.992 E(BOND)=673.233 E(ANGL)=282.368 | | E(DIHE)=2216.913 E(IMPR)=79.817 E(VDW )=1698.160 E(ELEC)=-22698.069 | | E(HARM)=0.000 E(CDIH)=2.368 E(NCS )=0.000 E(NOE )=23.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17207.185 E(kin)=409.602 temperature=28.350 | | Etotal =-17616.787 grad(E)=8.639 E(BOND)=669.025 E(ANGL)=304.039 | | E(DIHE)=2218.936 E(IMPR)=81.512 E(VDW )=1661.492 E(ELEC)=-22576.602 | | E(HARM)=0.000 E(CDIH)=2.288 E(NCS )=0.000 E(NOE )=22.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.976 E(kin)=29.147 temperature=2.017 | | Etotal =98.074 grad(E)=0.768 E(BOND)=20.161 E(ANGL)=19.285 | | E(DIHE)=1.595 E(IMPR)=5.314 E(VDW )=22.909 E(ELEC)=78.455 | | E(HARM)=0.000 E(CDIH)=0.304 E(NCS )=0.000 E(NOE )=0.930 | | 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 654677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17408.697 E(kin)=365.454 temperature=25.295 | | Etotal =-17774.151 grad(E)=7.434 E(BOND)=662.123 E(ANGL)=271.127 | | E(DIHE)=2213.853 E(IMPR)=72.366 E(VDW )=1715.080 E(ELEC)=-22734.971 | | E(HARM)=0.000 E(CDIH)=1.849 E(NCS )=0.000 E(NOE )=24.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17383.078 E(kin)=368.221 temperature=25.486 | | Etotal =-17751.298 grad(E)=7.765 E(BOND)=654.437 E(ANGL)=277.790 | | E(DIHE)=2217.013 E(IMPR)=76.043 E(VDW )=1716.458 E(ELEC)=-22718.197 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=23.083 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.848 E(kin)=7.698 temperature=0.533 | | Etotal =16.915 grad(E)=0.279 E(BOND)=13.256 E(ANGL)=7.507 | | E(DIHE)=1.236 E(IMPR)=1.638 E(VDW )=15.769 E(ELEC)=26.831 | | E(HARM)=0.000 E(CDIH)=0.324 E(NCS )=0.000 E(NOE )=0.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17295.132 E(kin)=388.911 temperature=26.918 | | Etotal =-17684.043 grad(E)=8.202 E(BOND)=661.731 E(ANGL)=290.914 | | E(DIHE)=2217.975 E(IMPR)=78.778 E(VDW )=1688.975 E(ELEC)=-22647.400 | | E(HARM)=0.000 E(CDIH)=2.181 E(NCS )=0.000 E(NOE )=22.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=123.264 E(kin)=29.707 temperature=2.056 | | Etotal =97.343 grad(E)=0.724 E(BOND)=18.555 E(ANGL)=19.656 | | E(DIHE)=1.721 E(IMPR)=4.790 E(VDW )=33.794 E(ELEC)=91.923 | | E(HARM)=0.000 E(CDIH)=0.331 E(NCS )=0.000 E(NOE )=0.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654670 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17406.132 E(kin)=364.442 temperature=25.225 | | Etotal =-17770.574 grad(E)=7.571 E(BOND)=657.793 E(ANGL)=269.973 | | E(DIHE)=2216.563 E(IMPR)=79.305 E(VDW )=1668.469 E(ELEC)=-22687.125 | | E(HARM)=0.000 E(CDIH)=2.832 E(NCS )=0.000 E(NOE )=21.617 | | 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)=-17409.265 E(kin)=360.955 temperature=24.983 | | Etotal =-17770.220 grad(E)=7.631 E(BOND)=650.435 E(ANGL)=272.637 | | E(DIHE)=2215.250 E(IMPR)=75.085 E(VDW )=1694.992 E(ELEC)=-22703.903 | | E(HARM)=0.000 E(CDIH)=2.358 E(NCS )=0.000 E(NOE )=22.925 | | 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)=1.210 E(kin)=5.351 temperature=0.370 | | Etotal =5.361 grad(E)=0.147 E(BOND)=12.693 E(ANGL)=4.453 | | E(DIHE)=1.147 E(IMPR)=2.309 E(VDW )=15.110 E(ELEC)=19.236 | | E(HARM)=0.000 E(CDIH)=0.408 E(NCS )=0.000 E(NOE )=1.169 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17333.176 E(kin)=379.593 temperature=26.273 | | Etotal =-17712.769 grad(E)=8.012 E(BOND)=657.966 E(ANGL)=284.822 | | E(DIHE)=2217.066 E(IMPR)=77.547 E(VDW )=1690.981 E(ELEC)=-22666.234 | | E(HARM)=0.000 E(CDIH)=2.240 E(NCS )=0.000 E(NOE )=22.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=114.126 E(kin)=27.777 temperature=1.923 | | Etotal =89.314 grad(E)=0.655 E(BOND)=17.652 E(ANGL)=18.396 | | E(DIHE)=2.016 E(IMPR)=4.483 E(VDW )=29.078 E(ELEC)=80.412 | | E(HARM)=0.000 E(CDIH)=0.368 E(NCS )=0.000 E(NOE )=0.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654870 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17385.042 E(kin)=348.525 temperature=24.123 | | Etotal =-17733.567 grad(E)=8.010 E(BOND)=664.491 E(ANGL)=285.284 | | E(DIHE)=2214.998 E(IMPR)=75.364 E(VDW )=1664.732 E(ELEC)=-22663.077 | | E(HARM)=0.000 E(CDIH)=2.142 E(NCS )=0.000 E(NOE )=22.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17401.367 E(kin)=358.453 temperature=24.810 | | Etotal =-17759.820 grad(E)=7.670 E(BOND)=649.711 E(ANGL)=278.323 | | E(DIHE)=2214.484 E(IMPR)=74.478 E(VDW )=1664.749 E(ELEC)=-22666.308 | | E(HARM)=0.000 E(CDIH)=2.357 E(NCS )=0.000 E(NOE )=22.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.252 E(kin)=4.741 temperature=0.328 | | Etotal =9.682 grad(E)=0.147 E(BOND)=12.200 E(ANGL)=4.567 | | E(DIHE)=1.372 E(IMPR)=2.253 E(VDW )=3.734 E(ELEC)=15.228 | | E(HARM)=0.000 E(CDIH)=0.438 E(NCS )=0.000 E(NOE )=1.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17350.224 E(kin)=374.308 temperature=25.907 | | Etotal =-17724.531 grad(E)=7.927 E(BOND)=655.902 E(ANGL)=283.197 | | E(DIHE)=2216.421 E(IMPR)=76.780 E(VDW )=1684.423 E(ELEC)=-22666.253 | | E(HARM)=0.000 E(CDIH)=2.269 E(NCS )=0.000 E(NOE )=22.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=103.200 E(kin)=25.847 temperature=1.789 | | Etotal =80.133 grad(E)=0.591 E(BOND)=16.843 E(ANGL)=16.339 | | E(DIHE)=2.184 E(IMPR)=4.256 E(VDW )=27.688 E(ELEC)=70.054 | | E(HARM)=0.000 E(CDIH)=0.390 E(NCS )=0.000 E(NOE )=1.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.77645 -2.97078 16.74839 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= 14541 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17733.567 grad(E)=8.010 E(BOND)=664.491 E(ANGL)=285.284 | | E(DIHE)=2214.998 E(IMPR)=75.364 E(VDW )=1664.732 E(ELEC)=-22663.077 | | E(HARM)=0.000 E(CDIH)=2.142 E(NCS )=0.000 E(NOE )=22.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17741.436 grad(E)=7.730 E(BOND)=660.767 E(ANGL)=281.811 | | E(DIHE)=2214.964 E(IMPR)=74.884 E(VDW )=1664.621 E(ELEC)=-22663.109 | | E(HARM)=0.000 E(CDIH)=2.121 E(NCS )=0.000 E(NOE )=22.503 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17799.615 grad(E)=5.368 E(BOND)=632.278 E(ANGL)=257.237 | | E(DIHE)=2214.708 E(IMPR)=71.324 E(VDW )=1663.723 E(ELEC)=-22663.395 | | E(HARM)=0.000 E(CDIH)=1.955 E(NCS )=0.000 E(NOE )=22.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-17847.700 grad(E)=3.807 E(BOND)=602.139 E(ANGL)=244.468 | | E(DIHE)=2214.438 E(IMPR)=68.313 E(VDW )=1662.447 E(ELEC)=-22663.980 | | E(HARM)=0.000 E(CDIH)=1.800 E(NCS )=0.000 E(NOE )=22.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17874.696 grad(E)=4.480 E(BOND)=580.250 E(ANGL)=235.696 | | E(DIHE)=2213.957 E(IMPR)=71.111 E(VDW )=1660.766 E(ELEC)=-22661.091 | | E(HARM)=0.000 E(CDIH)=2.002 E(NCS )=0.000 E(NOE )=22.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-17874.758 grad(E)=4.699 E(BOND)=579.531 E(ANGL)=235.370 | | E(DIHE)=2213.937 E(IMPR)=72.037 E(VDW )=1660.690 E(ELEC)=-22660.947 | | E(HARM)=0.000 E(CDIH)=2.015 E(NCS )=0.000 E(NOE )=22.610 | | 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= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-17899.044 grad(E)=2.575 E(BOND)=569.816 E(ANGL)=228.659 | | E(DIHE)=2213.841 E(IMPR)=63.104 E(VDW )=1658.369 E(ELEC)=-22657.625 | | E(HARM)=0.000 E(CDIH)=2.260 E(NCS )=0.000 E(NOE )=22.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-17899.303 grad(E)=2.294 E(BOND)=569.812 E(ANGL)=228.864 | | E(DIHE)=2213.843 E(IMPR)=62.777 E(VDW )=1658.564 E(ELEC)=-22657.933 | | E(HARM)=0.000 E(CDIH)=2.234 E(NCS )=0.000 E(NOE )=22.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-17908.027 grad(E)=1.881 E(BOND)=566.451 E(ANGL)=226.534 | | E(DIHE)=2213.895 E(IMPR)=61.918 E(VDW )=1657.203 E(ELEC)=-22658.597 | | E(HARM)=0.000 E(CDIH)=2.062 E(NCS )=0.000 E(NOE )=22.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-17910.804 grad(E)=2.960 E(BOND)=564.589 E(ANGL)=225.106 | | E(DIHE)=2213.994 E(IMPR)=64.379 E(VDW )=1655.935 E(ELEC)=-22659.240 | | E(HARM)=0.000 E(CDIH)=1.947 E(NCS )=0.000 E(NOE )=22.485 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17923.207 grad(E)=2.591 E(BOND)=562.639 E(ANGL)=222.520 | | E(DIHE)=2213.933 E(IMPR)=63.127 E(VDW )=1652.642 E(ELEC)=-22662.334 | | E(HARM)=0.000 E(CDIH)=1.842 E(NCS )=0.000 E(NOE )=22.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-17923.284 grad(E)=2.800 E(BOND)=562.721 E(ANGL)=222.435 | | E(DIHE)=2213.932 E(IMPR)=63.596 E(VDW )=1652.376 E(ELEC)=-22662.597 | | E(HARM)=0.000 E(CDIH)=1.835 E(NCS )=0.000 E(NOE )=22.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17935.230 grad(E)=2.345 E(BOND)=562.035 E(ANGL)=219.797 | | E(DIHE)=2213.889 E(IMPR)=63.362 E(VDW )=1648.782 E(ELEC)=-22667.321 | | E(HARM)=0.000 E(CDIH)=1.913 E(NCS )=0.000 E(NOE )=22.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17935.288 grad(E)=2.511 E(BOND)=562.175 E(ANGL)=219.721 | | E(DIHE)=2213.893 E(IMPR)=63.836 E(VDW )=1648.528 E(ELEC)=-22667.673 | | E(HARM)=0.000 E(CDIH)=1.924 E(NCS )=0.000 E(NOE )=22.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-17945.290 grad(E)=2.407 E(BOND)=562.893 E(ANGL)=217.476 | | E(DIHE)=2213.830 E(IMPR)=63.521 E(VDW )=1645.532 E(ELEC)=-22672.870 | | E(HARM)=0.000 E(CDIH)=2.127 E(NCS )=0.000 E(NOE )=22.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-17945.303 grad(E)=2.494 E(BOND)=563.008 E(ANGL)=217.445 | | E(DIHE)=2213.829 E(IMPR)=63.714 E(VDW )=1645.428 E(ELEC)=-22673.061 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=22.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17958.252 grad(E)=1.908 E(BOND)=563.967 E(ANGL)=214.952 | | E(DIHE)=2213.258 E(IMPR)=62.545 E(VDW )=1642.298 E(ELEC)=-22679.401 | | E(HARM)=0.000 E(CDIH)=2.017 E(NCS )=0.000 E(NOE )=22.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-17959.649 grad(E)=2.533 E(BOND)=565.543 E(ANGL)=214.607 | | E(DIHE)=2213.048 E(IMPR)=64.304 E(VDW )=1641.034 E(ELEC)=-22682.257 | | E(HARM)=0.000 E(CDIH)=1.989 E(NCS )=0.000 E(NOE )=22.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17975.846 grad(E)=2.056 E(BOND)=567.090 E(ANGL)=214.285 | | E(DIHE)=2213.254 E(IMPR)=62.857 E(VDW )=1637.155 E(ELEC)=-22694.279 | | E(HARM)=0.000 E(CDIH)=1.743 E(NCS )=0.000 E(NOE )=22.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17976.122 grad(E)=2.331 E(BOND)=568.036 E(ANGL)=214.766 | | E(DIHE)=2213.303 E(IMPR)=63.381 E(VDW )=1636.676 E(ELEC)=-22696.058 | | E(HARM)=0.000 E(CDIH)=1.722 E(NCS )=0.000 E(NOE )=22.051 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-17985.372 grad(E)=3.391 E(BOND)=570.624 E(ANGL)=214.194 | | E(DIHE)=2212.894 E(IMPR)=66.723 E(VDW )=1634.335 E(ELEC)=-22707.955 | | E(HARM)=0.000 E(CDIH)=1.816 E(NCS )=0.000 E(NOE )=21.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17986.563 grad(E)=2.465 E(BOND)=568.962 E(ANGL)=213.857 | | E(DIHE)=2212.981 E(IMPR)=64.021 E(VDW )=1634.811 E(ELEC)=-22704.961 | | E(HARM)=0.000 E(CDIH)=1.759 E(NCS )=0.000 E(NOE )=22.006 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17991.315 grad(E)=2.902 E(BOND)=572.560 E(ANGL)=213.437 | | E(DIHE)=2212.718 E(IMPR)=64.908 E(VDW )=1633.689 E(ELEC)=-22712.593 | | E(HARM)=0.000 E(CDIH)=2.039 E(NCS )=0.000 E(NOE )=21.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-17993.319 grad(E)=1.666 E(BOND)=570.435 E(ANGL)=213.083 | | E(DIHE)=2212.793 E(IMPR)=62.412 E(VDW )=1633.998 E(ELEC)=-22709.909 | | E(HARM)=0.000 E(CDIH)=1.916 E(NCS )=0.000 E(NOE )=21.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-17997.881 grad(E)=1.267 E(BOND)=569.467 E(ANGL)=212.088 | | E(DIHE)=2212.828 E(IMPR)=61.696 E(VDW )=1633.603 E(ELEC)=-22711.323 | | E(HARM)=0.000 E(CDIH)=1.852 E(NCS )=0.000 E(NOE )=21.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-17999.238 grad(E)=1.890 E(BOND)=569.275 E(ANGL)=211.636 | | E(DIHE)=2212.878 E(IMPR)=62.593 E(VDW )=1633.308 E(ELEC)=-22712.617 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=21.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-18005.846 grad(E)=1.764 E(BOND)=567.754 E(ANGL)=210.462 | | E(DIHE)=2212.969 E(IMPR)=62.210 E(VDW )=1632.657 E(ELEC)=-22715.458 | | E(HARM)=0.000 E(CDIH)=1.765 E(NCS )=0.000 E(NOE )=21.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-18005.937 grad(E)=1.981 E(BOND)=567.723 E(ANGL)=210.427 | | E(DIHE)=2212.985 E(IMPR)=62.618 E(VDW )=1632.594 E(ELEC)=-22715.831 | | E(HARM)=0.000 E(CDIH)=1.762 E(NCS )=0.000 E(NOE )=21.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-18013.892 grad(E)=1.431 E(BOND)=565.704 E(ANGL)=209.879 | | E(DIHE)=2213.026 E(IMPR)=61.715 E(VDW )=1632.160 E(ELEC)=-22719.899 | | E(HARM)=0.000 E(CDIH)=1.802 E(NCS )=0.000 E(NOE )=21.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-18014.181 grad(E)=1.700 E(BOND)=565.654 E(ANGL)=210.047 | | E(DIHE)=2213.050 E(IMPR)=62.250 E(VDW )=1632.122 E(ELEC)=-22720.832 | | E(HARM)=0.000 E(CDIH)=1.822 E(NCS )=0.000 E(NOE )=21.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-18020.319 grad(E)=1.437 E(BOND)=563.883 E(ANGL)=210.049 | | E(DIHE)=2212.915 E(IMPR)=61.580 E(VDW )=1632.203 E(ELEC)=-22724.555 | | E(HARM)=0.000 E(CDIH)=1.951 E(NCS )=0.000 E(NOE )=21.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-18020.320 grad(E)=1.452 E(BOND)=563.886 E(ANGL)=210.062 | | E(DIHE)=2212.914 E(IMPR)=61.601 E(VDW )=1632.206 E(ELEC)=-22724.596 | | E(HARM)=0.000 E(CDIH)=1.953 E(NCS )=0.000 E(NOE )=21.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-18022.798 grad(E)=2.436 E(BOND)=562.558 E(ANGL)=209.956 | | E(DIHE)=2212.772 E(IMPR)=62.574 E(VDW )=1632.726 E(ELEC)=-22726.873 | | E(HARM)=0.000 E(CDIH)=1.864 E(NCS )=0.000 E(NOE )=21.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-18023.413 grad(E)=1.625 E(BOND)=562.712 E(ANGL)=209.844 | | E(DIHE)=2212.810 E(IMPR)=61.337 E(VDW )=1632.543 E(ELEC)=-22726.172 | | E(HARM)=0.000 E(CDIH)=1.882 E(NCS )=0.000 E(NOE )=21.631 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-18027.423 grad(E)=1.157 E(BOND)=561.900 E(ANGL)=209.436 | | E(DIHE)=2212.706 E(IMPR)=60.275 E(VDW )=1633.059 E(ELEC)=-22728.212 | | E(HARM)=0.000 E(CDIH)=1.802 E(NCS )=0.000 E(NOE )=21.612 | | 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= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-18027.808 grad(E)=1.495 E(BOND)=561.890 E(ANGL)=209.487 | | E(DIHE)=2212.676 E(IMPR)=60.510 E(VDW )=1633.308 E(ELEC)=-22729.066 | | E(HARM)=0.000 E(CDIH)=1.781 E(NCS )=0.000 E(NOE )=21.606 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-18032.821 grad(E)=1.299 E(BOND)=561.996 E(ANGL)=208.600 | | E(DIHE)=2212.406 E(IMPR)=60.250 E(VDW )=1634.196 E(ELEC)=-22733.640 | | E(HARM)=0.000 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=21.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-18033.513 grad(E)=1.825 E(BOND)=562.594 E(ANGL)=208.542 | | E(DIHE)=2212.279 E(IMPR)=61.015 E(VDW )=1634.740 E(ELEC)=-22736.074 | | E(HARM)=0.000 E(CDIH)=1.816 E(NCS )=0.000 E(NOE )=21.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-18035.538 grad(E)=2.680 E(BOND)=565.176 E(ANGL)=208.796 | | E(DIHE)=2211.874 E(IMPR)=63.047 E(VDW )=1636.630 E(ELEC)=-22744.616 | | E(HARM)=0.000 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=21.559 | | 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= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-18036.981 grad(E)=1.465 E(BOND)=563.847 E(ANGL)=208.451 | | E(DIHE)=2212.023 E(IMPR)=60.660 E(VDW )=1635.840 E(ELEC)=-22741.276 | | E(HARM)=0.000 E(CDIH)=1.913 E(NCS )=0.000 E(NOE )=21.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0001 ----------------------- | Etotal =-18040.420 grad(E)=1.018 E(BOND)=564.205 E(ANGL)=207.910 | | E(DIHE)=2211.927 E(IMPR)=60.304 E(VDW )=1636.758 E(ELEC)=-22744.990 | | E(HARM)=0.000 E(CDIH)=1.905 E(NCS )=0.000 E(NOE )=21.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0002 ----------------------- | Etotal =-18041.831 grad(E)=1.390 E(BOND)=565.472 E(ANGL)=207.838 | | E(DIHE)=2211.836 E(IMPR)=60.932 E(VDW )=1637.919 E(ELEC)=-22749.323 | | E(HARM)=0.000 E(CDIH)=1.925 E(NCS )=0.000 E(NOE )=21.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-18044.842 grad(E)=1.930 E(BOND)=567.022 E(ANGL)=207.056 | | E(DIHE)=2211.844 E(IMPR)=61.689 E(VDW )=1639.834 E(ELEC)=-22755.721 | | E(HARM)=0.000 E(CDIH)=1.764 E(NCS )=0.000 E(NOE )=21.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-18045.163 grad(E)=1.436 E(BOND)=566.457 E(ANGL)=207.115 | | E(DIHE)=2211.836 E(IMPR)=60.844 E(VDW )=1639.356 E(ELEC)=-22754.213 | | E(HARM)=0.000 E(CDIH)=1.797 E(NCS )=0.000 E(NOE )=21.645 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-18049.049 grad(E)=1.045 E(BOND)=567.407 E(ANGL)=206.187 | | E(DIHE)=2211.583 E(IMPR)=60.298 E(VDW )=1640.601 E(ELEC)=-22758.659 | | E(HARM)=0.000 E(CDIH)=1.748 E(NCS )=0.000 E(NOE )=21.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-18049.160 grad(E)=1.221 E(BOND)=567.798 E(ANGL)=206.124 | | E(DIHE)=2211.538 E(IMPR)=60.495 E(VDW )=1640.871 E(ELEC)=-22759.544 | | E(HARM)=0.000 E(CDIH)=1.744 E(NCS )=0.000 E(NOE )=21.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-18052.700 grad(E)=0.947 E(BOND)=568.310 E(ANGL)=205.723 | | E(DIHE)=2211.200 E(IMPR)=59.983 E(VDW )=1641.962 E(ELEC)=-22763.797 | | E(HARM)=0.000 E(CDIH)=1.950 E(NCS )=0.000 E(NOE )=21.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-18052.890 grad(E)=1.170 E(BOND)=568.705 E(ANGL)=205.771 | | E(DIHE)=2211.112 E(IMPR)=60.213 E(VDW )=1642.305 E(ELEC)=-22765.029 | | E(HARM)=0.000 E(CDIH)=2.018 E(NCS )=0.000 E(NOE )=22.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-18056.182 grad(E)=1.393 E(BOND)=568.831 E(ANGL)=206.221 | | E(DIHE)=2211.021 E(IMPR)=60.250 E(VDW )=1643.498 E(ELEC)=-22770.207 | | E(HARM)=0.000 E(CDIH)=2.037 E(NCS )=0.000 E(NOE )=22.167 | | 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= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-18056.187 grad(E)=1.343 E(BOND)=568.795 E(ANGL)=206.181 | | E(DIHE)=2211.023 E(IMPR)=60.188 E(VDW )=1643.452 E(ELEC)=-22770.022 | | E(HARM)=0.000 E(CDIH)=2.036 E(NCS )=0.000 E(NOE )=22.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-18058.335 grad(E)=1.816 E(BOND)=568.510 E(ANGL)=206.378 | | E(DIHE)=2210.938 E(IMPR)=61.171 E(VDW )=1644.589 E(ELEC)=-22774.084 | | E(HARM)=0.000 E(CDIH)=1.879 E(NCS )=0.000 E(NOE )=22.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-18058.632 grad(E)=1.300 E(BOND)=568.449 E(ANGL)=206.223 | | E(DIHE)=2210.955 E(IMPR)=60.336 E(VDW )=1644.276 E(ELEC)=-22773.037 | | E(HARM)=0.000 E(CDIH)=1.916 E(NCS )=0.000 E(NOE )=22.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-18061.613 grad(E)=0.852 E(BOND)=567.452 E(ANGL)=205.702 | | E(DIHE)=2210.820 E(IMPR)=60.184 E(VDW )=1644.989 E(ELEC)=-22774.899 | | E(HARM)=0.000 E(CDIH)=1.835 E(NCS )=0.000 E(NOE )=22.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-18061.918 grad(E)=1.082 E(BOND)=567.312 E(ANGL)=205.671 | | E(DIHE)=2210.770 E(IMPR)=60.569 E(VDW )=1645.332 E(ELEC)=-22775.711 | | E(HARM)=0.000 E(CDIH)=1.808 E(NCS )=0.000 E(NOE )=22.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-18064.322 grad(E)=1.058 E(BOND)=565.692 E(ANGL)=205.049 | | E(DIHE)=2210.653 E(IMPR)=60.838 E(VDW )=1646.099 E(ELEC)=-22776.917 | | E(HARM)=0.000 E(CDIH)=1.931 E(NCS )=0.000 E(NOE )=22.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-18064.329 grad(E)=1.117 E(BOND)=565.634 E(ANGL)=205.034 | | E(DIHE)=2210.647 E(IMPR)=60.922 E(VDW )=1646.146 E(ELEC)=-22776.985 | | E(HARM)=0.000 E(CDIH)=1.939 E(NCS )=0.000 E(NOE )=22.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-18065.862 grad(E)=1.451 E(BOND)=564.728 E(ANGL)=205.093 | | E(DIHE)=2210.682 E(IMPR)=61.264 E(VDW )=1647.088 E(ELEC)=-22778.978 | | E(HARM)=0.000 E(CDIH)=1.978 E(NCS )=0.000 E(NOE )=22.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-18066.097 grad(E)=1.021 E(BOND)=564.836 E(ANGL)=204.997 | | E(DIHE)=2210.669 E(IMPR)=60.765 E(VDW )=1646.825 E(ELEC)=-22778.448 | | E(HARM)=0.000 E(CDIH)=1.964 E(NCS )=0.000 E(NOE )=22.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-18067.822 grad(E)=0.962 E(BOND)=564.746 E(ANGL)=205.098 | | E(DIHE)=2210.763 E(IMPR)=60.692 E(VDW )=1647.459 E(ELEC)=-22780.623 | | E(HARM)=0.000 E(CDIH)=1.815 E(NCS )=0.000 E(NOE )=22.228 | | 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= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-18067.873 grad(E)=1.140 E(BOND)=564.789 E(ANGL)=205.164 | | E(DIHE)=2210.784 E(IMPR)=60.861 E(VDW )=1647.595 E(ELEC)=-22781.069 | | E(HARM)=0.000 E(CDIH)=1.787 E(NCS )=0.000 E(NOE )=22.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-18069.726 grad(E)=1.026 E(BOND)=565.372 E(ANGL)=205.297 | | E(DIHE)=2210.821 E(IMPR)=60.843 E(VDW )=1648.382 E(ELEC)=-22784.218 | | E(HARM)=0.000 E(CDIH)=1.670 E(NCS )=0.000 E(NOE )=22.109 | | 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= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-18069.729 grad(E)=1.070 E(BOND)=565.413 E(ANGL)=205.314 | | E(DIHE)=2210.823 E(IMPR)=60.891 E(VDW )=1648.418 E(ELEC)=-22784.358 | | E(HARM)=0.000 E(CDIH)=1.666 E(NCS )=0.000 E(NOE )=22.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-18071.905 grad(E)=0.748 E(BOND)=565.863 E(ANGL)=204.897 | | E(DIHE)=2210.754 E(IMPR)=60.652 E(VDW )=1649.283 E(ELEC)=-22787.097 | | E(HARM)=0.000 E(CDIH)=1.751 E(NCS )=0.000 E(NOE )=21.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-18072.179 grad(E)=0.985 E(BOND)=566.314 E(ANGL)=204.837 | | E(DIHE)=2210.727 E(IMPR)=60.937 E(VDW )=1649.741 E(ELEC)=-22788.470 | | E(HARM)=0.000 E(CDIH)=1.798 E(NCS )=0.000 E(NOE )=21.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-18074.181 grad(E)=1.071 E(BOND)=566.568 E(ANGL)=204.224 | | E(DIHE)=2210.758 E(IMPR)=61.088 E(VDW )=1651.145 E(ELEC)=-22791.721 | | E(HARM)=0.000 E(CDIH)=1.960 E(NCS )=0.000 E(NOE )=21.795 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-18074.184 grad(E)=1.033 E(BOND)=566.540 E(ANGL)=204.232 | | E(DIHE)=2210.757 E(IMPR)=61.046 E(VDW )=1651.095 E(ELEC)=-22791.607 | | E(HARM)=0.000 E(CDIH)=1.954 E(NCS )=0.000 E(NOE )=21.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-18075.205 grad(E)=1.518 E(BOND)=567.295 E(ANGL)=204.193 | | E(DIHE)=2210.709 E(IMPR)=61.847 E(VDW )=1652.624 E(ELEC)=-22795.449 | | E(HARM)=0.000 E(CDIH)=1.889 E(NCS )=0.000 E(NOE )=21.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-18075.529 grad(E)=0.959 E(BOND)=566.935 E(ANGL)=204.134 | | E(DIHE)=2210.721 E(IMPR)=61.125 E(VDW )=1652.109 E(ELEC)=-22794.186 | | E(HARM)=0.000 E(CDIH)=1.909 E(NCS )=0.000 E(NOE )=21.725 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-18077.214 grad(E)=0.636 E(BOND)=567.562 E(ANGL)=204.013 | | E(DIHE)=2210.692 E(IMPR)=61.010 E(VDW )=1653.041 E(ELEC)=-22796.982 | | E(HARM)=0.000 E(CDIH)=1.775 E(NCS )=0.000 E(NOE )=21.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-18077.665 grad(E)=0.846 E(BOND)=568.431 E(ANGL)=204.126 | | E(DIHE)=2210.679 E(IMPR)=61.281 E(VDW )=1653.865 E(ELEC)=-22799.354 | | E(HARM)=0.000 E(CDIH)=1.676 E(NCS )=0.000 E(NOE )=21.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-18079.803 grad(E)=0.660 E(BOND)=569.024 E(ANGL)=203.652 | | E(DIHE)=2210.682 E(IMPR)=61.095 E(VDW )=1655.419 E(ELEC)=-22803.041 | | E(HARM)=0.000 E(CDIH)=1.784 E(NCS )=0.000 E(NOE )=21.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-18079.992 grad(E)=0.858 E(BOND)=569.512 E(ANGL)=203.634 | | E(DIHE)=2210.691 E(IMPR)=61.209 E(VDW )=1656.063 E(ELEC)=-22804.508 | | E(HARM)=0.000 E(CDIH)=1.842 E(NCS )=0.000 E(NOE )=21.564 | | 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= 73 ------ stepsize= 0.0004 ----------------------- | Etotal =-18081.280 grad(E)=1.521 E(BOND)=568.690 E(ANGL)=202.986 | | E(DIHE)=2210.647 E(IMPR)=61.992 E(VDW )=1658.592 E(ELEC)=-22807.397 | | E(HARM)=0.000 E(CDIH)=1.700 E(NCS )=0.000 E(NOE )=21.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-18081.601 grad(E)=1.017 E(BOND)=568.779 E(ANGL)=203.074 | | E(DIHE)=2210.655 E(IMPR)=61.342 E(VDW )=1657.793 E(ELEC)=-22806.509 | | E(HARM)=0.000 E(CDIH)=1.741 E(NCS )=0.000 E(NOE )=21.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-18083.074 grad(E)=0.926 E(BOND)=568.142 E(ANGL)=202.895 | | E(DIHE)=2210.693 E(IMPR)=60.903 E(VDW )=1659.625 E(ELEC)=-22808.413 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=21.489 | | 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= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-18083.084 grad(E)=0.851 E(BOND)=568.161 E(ANGL)=202.889 | | E(DIHE)=2210.690 E(IMPR)=60.868 E(VDW )=1659.480 E(ELEC)=-22808.266 | | E(HARM)=0.000 E(CDIH)=1.602 E(NCS )=0.000 E(NOE )=21.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-18084.422 grad(E)=0.721 E(BOND)=568.021 E(ANGL)=202.839 | | E(DIHE)=2210.547 E(IMPR)=60.594 E(VDW )=1660.723 E(ELEC)=-22810.237 | | E(HARM)=0.000 E(CDIH)=1.608 E(NCS )=0.000 E(NOE )=21.481 | | 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= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-18084.536 grad(E)=0.946 E(BOND)=568.068 E(ANGL)=202.880 | | E(DIHE)=2210.497 E(IMPR)=60.713 E(VDW )=1661.217 E(ELEC)=-22811.002 | | E(HARM)=0.000 E(CDIH)=1.612 E(NCS )=0.000 E(NOE )=21.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-18085.673 grad(E)=1.015 E(BOND)=568.374 E(ANGL)=203.102 | | E(DIHE)=2210.174 E(IMPR)=60.702 E(VDW )=1663.039 E(ELEC)=-22814.240 | | E(HARM)=0.000 E(CDIH)=1.701 E(NCS )=0.000 E(NOE )=21.474 | | 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= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-18085.729 grad(E)=0.818 E(BOND)=568.267 E(ANGL)=203.028 | | E(DIHE)=2210.230 E(IMPR)=60.543 E(VDW )=1662.709 E(ELEC)=-22813.665 | | E(HARM)=0.000 E(CDIH)=1.684 E(NCS )=0.000 E(NOE )=21.474 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-18086.924 grad(E)=0.625 E(BOND)=568.056 E(ANGL)=202.927 | | E(DIHE)=2210.139 E(IMPR)=60.516 E(VDW )=1663.877 E(ELEC)=-22815.614 | | E(HARM)=0.000 E(CDIH)=1.693 E(NCS )=0.000 E(NOE )=21.481 | | 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= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-18087.079 grad(E)=0.846 E(BOND)=568.067 E(ANGL)=202.946 | | E(DIHE)=2210.100 E(IMPR)=60.744 E(VDW )=1664.485 E(ELEC)=-22816.609 | | E(HARM)=0.000 E(CDIH)=1.702 E(NCS )=0.000 E(NOE )=21.485 | | 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= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-18088.019 grad(E)=1.231 E(BOND)=567.621 E(ANGL)=202.862 | | E(DIHE)=2210.143 E(IMPR)=61.192 E(VDW )=1666.207 E(ELEC)=-22819.182 | | E(HARM)=0.000 E(CDIH)=1.623 E(NCS )=0.000 E(NOE )=21.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-18088.114 grad(E)=0.924 E(BOND)=567.672 E(ANGL)=202.841 | | E(DIHE)=2210.131 E(IMPR)=60.879 E(VDW )=1665.800 E(ELEC)=-22818.584 | | E(HARM)=0.000 E(CDIH)=1.639 E(NCS )=0.000 E(NOE )=21.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-18089.405 grad(E)=0.629 E(BOND)=567.411 E(ANGL)=202.752 | | E(DIHE)=2210.177 E(IMPR)=60.569 E(VDW )=1667.132 E(ELEC)=-22820.579 | | E(HARM)=0.000 E(CDIH)=1.583 E(NCS )=0.000 E(NOE )=21.551 | | 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= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-18089.488 grad(E)=0.776 E(BOND)=567.402 E(ANGL)=202.780 | | E(DIHE)=2210.197 E(IMPR)=60.653 E(VDW )=1667.576 E(ELEC)=-22821.228 | | E(HARM)=0.000 E(CDIH)=1.567 E(NCS )=0.000 E(NOE )=21.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-18090.842 grad(E)=0.570 E(BOND)=567.747 E(ANGL)=202.584 | | E(DIHE)=2210.107 E(IMPR)=60.420 E(VDW )=1668.896 E(ELEC)=-22823.873 | | E(HARM)=0.000 E(CDIH)=1.635 E(NCS )=0.000 E(NOE )=21.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-18091.087 grad(E)=0.792 E(BOND)=568.180 E(ANGL)=202.589 | | E(DIHE)=2210.061 E(IMPR)=60.508 E(VDW )=1669.766 E(ELEC)=-22825.572 | | E(HARM)=0.000 E(CDIH)=1.688 E(NCS )=0.000 E(NOE )=21.693 | | 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= 89 ------ stepsize= 0.0004 ----------------------- | Etotal =-18091.903 grad(E)=1.279 E(BOND)=569.272 E(ANGL)=202.593 | | E(DIHE)=2210.060 E(IMPR)=61.085 E(VDW )=1672.232 E(ELEC)=-22830.713 | | E(HARM)=0.000 E(CDIH)=1.724 E(NCS )=0.000 E(NOE )=21.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-18092.161 grad(E)=0.819 E(BOND)=568.820 E(ANGL)=202.524 | | E(DIHE)=2210.057 E(IMPR)=60.551 E(VDW )=1671.410 E(ELEC)=-22829.026 | | E(HARM)=0.000 E(CDIH)=1.710 E(NCS )=0.000 E(NOE )=21.793 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-18093.379 grad(E)=0.635 E(BOND)=569.298 E(ANGL)=202.450 | | E(DIHE)=2210.277 E(IMPR)=60.301 E(VDW )=1673.237 E(ELEC)=-22832.482 | | E(HARM)=0.000 E(CDIH)=1.661 E(NCS )=0.000 E(NOE )=21.879 | | 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= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-18093.401 grad(E)=0.723 E(BOND)=569.423 E(ANGL)=202.469 | | E(DIHE)=2210.314 E(IMPR)=60.339 E(VDW )=1673.526 E(ELEC)=-22833.019 | | E(HARM)=0.000 E(CDIH)=1.655 E(NCS )=0.000 E(NOE )=21.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-18094.425 grad(E)=0.790 E(BOND)=569.654 E(ANGL)=202.218 | | E(DIHE)=2210.280 E(IMPR)=60.373 E(VDW )=1675.239 E(ELEC)=-22835.770 | | E(HARM)=0.000 E(CDIH)=1.649 E(NCS )=0.000 E(NOE )=21.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-18094.428 grad(E)=0.836 E(BOND)=569.681 E(ANGL)=202.211 | | E(DIHE)=2210.279 E(IMPR)=60.409 E(VDW )=1675.343 E(ELEC)=-22835.934 | | E(HARM)=0.000 E(CDIH)=1.649 E(NCS )=0.000 E(NOE )=21.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-18095.456 grad(E)=0.784 E(BOND)=569.985 E(ANGL)=201.872 | | E(DIHE)=2210.143 E(IMPR)=60.530 E(VDW )=1677.195 E(ELEC)=-22838.828 | | E(HARM)=0.000 E(CDIH)=1.693 E(NCS )=0.000 E(NOE )=21.954 | | 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= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-18095.456 grad(E)=0.785 E(BOND)=569.986 E(ANGL)=201.872 | | E(DIHE)=2210.143 E(IMPR)=60.531 E(VDW )=1677.198 E(ELEC)=-22838.833 | | E(HARM)=0.000 E(CDIH)=1.693 E(NCS )=0.000 E(NOE )=21.954 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-18096.665 grad(E)=0.549 E(BOND)=570.109 E(ANGL)=201.729 | | E(DIHE)=2210.075 E(IMPR)=60.485 E(VDW )=1678.921 E(ELEC)=-22841.665 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=21.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-18096.815 grad(E)=0.722 E(BOND)=570.293 E(ANGL)=201.739 | | E(DIHE)=2210.051 E(IMPR)=60.680 E(VDW )=1679.788 E(ELEC)=-22843.064 | | E(HARM)=0.000 E(CDIH)=1.729 E(NCS )=0.000 E(NOE )=21.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-18097.933 grad(E)=0.852 E(BOND)=570.187 E(ANGL)=201.900 | | E(DIHE)=2210.144 E(IMPR)=60.739 E(VDW )=1682.347 E(ELEC)=-22846.918 | | E(HARM)=0.000 E(CDIH)=1.688 E(NCS )=0.000 E(NOE )=21.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-18097.933 grad(E)=0.832 E(BOND)=570.183 E(ANGL)=201.891 | | E(DIHE)=2210.141 E(IMPR)=60.724 E(VDW )=1682.286 E(ELEC)=-22846.827 | | E(HARM)=0.000 E(CDIH)=1.688 E(NCS )=0.000 E(NOE )=21.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-18098.414 grad(E)=1.203 E(BOND)=570.131 E(ANGL)=202.122 | | E(DIHE)=2210.261 E(IMPR)=61.023 E(VDW )=1684.809 E(ELEC)=-22850.432 | | E(HARM)=0.000 E(CDIH)=1.689 E(NCS )=0.000 E(NOE )=21.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-18098.646 grad(E)=0.705 E(BOND)=570.091 E(ANGL)=202.000 | | E(DIHE)=2210.215 E(IMPR)=60.617 E(VDW )=1683.886 E(ELEC)=-22849.125 | | E(HARM)=0.000 E(CDIH)=1.688 E(NCS )=0.000 E(NOE )=21.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0001 ----------------------- | Etotal =-18099.455 grad(E)=0.485 E(BOND)=569.865 E(ANGL)=201.887 | | E(DIHE)=2210.220 E(IMPR)=60.440 E(VDW )=1684.999 E(ELEC)=-22850.566 | | E(HARM)=0.000 E(CDIH)=1.720 E(NCS )=0.000 E(NOE )=21.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0002 ----------------------- | Etotal =-18099.881 grad(E)=0.607 E(BOND)=569.812 E(ANGL)=201.913 | | E(DIHE)=2210.233 E(IMPR)=60.412 E(VDW )=1686.601 E(ELEC)=-22852.609 | | E(HARM)=0.000 E(CDIH)=1.779 E(NCS )=0.000 E(NOE )=21.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-18100.873 grad(E)=0.670 E(BOND)=569.100 E(ANGL)=201.723 | | E(DIHE)=2210.124 E(IMPR)=60.697 E(VDW )=1688.665 E(ELEC)=-22854.918 | | E(HARM)=0.000 E(CDIH)=1.757 E(NCS )=0.000 E(NOE )=21.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-18100.880 grad(E)=0.727 E(BOND)=569.062 E(ANGL)=201.721 | | E(DIHE)=2210.115 E(IMPR)=60.759 E(VDW )=1688.848 E(ELEC)=-22855.120 | | E(HARM)=0.000 E(CDIH)=1.756 E(NCS )=0.000 E(NOE )=21.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-18101.619 grad(E)=0.860 E(BOND)=568.691 E(ANGL)=201.869 | | E(DIHE)=2210.081 E(IMPR)=60.990 E(VDW )=1691.163 E(ELEC)=-22858.120 | | E(HARM)=0.000 E(CDIH)=1.729 E(NCS )=0.000 E(NOE )=21.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-18101.673 grad(E)=0.667 E(BOND)=568.726 E(ANGL)=201.812 | | E(DIHE)=2210.086 E(IMPR)=60.812 E(VDW )=1690.682 E(ELEC)=-22857.503 | | E(HARM)=0.000 E(CDIH)=1.733 E(NCS )=0.000 E(NOE )=21.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-18102.571 grad(E)=0.532 E(BOND)=568.768 E(ANGL)=202.044 | | E(DIHE)=2210.096 E(IMPR)=60.796 E(VDW )=1692.152 E(ELEC)=-22860.135 | | E(HARM)=0.000 E(CDIH)=1.735 E(NCS )=0.000 E(NOE )=21.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-18102.688 grad(E)=0.730 E(BOND)=568.883 E(ANGL)=202.232 | | E(DIHE)=2210.106 E(IMPR)=60.953 E(VDW )=1692.920 E(ELEC)=-22861.492 | | E(HARM)=0.000 E(CDIH)=1.740 E(NCS )=0.000 E(NOE )=21.971 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-18103.469 grad(E)=0.921 E(BOND)=569.691 E(ANGL)=202.560 | | E(DIHE)=2210.161 E(IMPR)=60.974 E(VDW )=1695.068 E(ELEC)=-22865.632 | | E(HARM)=0.000 E(CDIH)=1.754 E(NCS )=0.000 E(NOE )=21.954 | | 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= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-18103.513 grad(E)=0.736 E(BOND)=569.502 E(ANGL)=202.474 | | E(DIHE)=2210.149 E(IMPR)=60.848 E(VDW )=1694.660 E(ELEC)=-22864.854 | | E(HARM)=0.000 E(CDIH)=1.751 E(NCS )=0.000 E(NOE )=21.957 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-18104.457 grad(E)=0.594 E(BOND)=570.202 E(ANGL)=202.422 | | E(DIHE)=2210.233 E(IMPR)=60.495 E(VDW )=1696.331 E(ELEC)=-22867.830 | | E(HARM)=0.000 E(CDIH)=1.745 E(NCS )=0.000 E(NOE )=21.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-18104.477 grad(E)=0.683 E(BOND)=570.353 E(ANGL)=202.435 | | E(DIHE)=2210.248 E(IMPR)=60.512 E(VDW )=1696.616 E(ELEC)=-22868.331 | | E(HARM)=0.000 E(CDIH)=1.746 E(NCS )=0.000 E(NOE )=21.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-18105.477 grad(E)=0.513 E(BOND)=570.845 E(ANGL)=202.198 | | E(DIHE)=2210.383 E(IMPR)=60.081 E(VDW )=1698.232 E(ELEC)=-22870.903 | | E(HARM)=0.000 E(CDIH)=1.760 E(NCS )=0.000 E(NOE )=21.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-18105.523 grad(E)=0.623 E(BOND)=571.043 E(ANGL)=202.179 | | E(DIHE)=2210.424 E(IMPR)=60.064 E(VDW )=1698.671 E(ELEC)=-22871.592 | | E(HARM)=0.000 E(CDIH)=1.765 E(NCS )=0.000 E(NOE )=21.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-18106.317 grad(E)=0.891 E(BOND)=571.524 E(ANGL)=202.021 | | E(DIHE)=2210.524 E(IMPR)=60.160 E(VDW )=1700.401 E(ELEC)=-22874.649 | | E(HARM)=0.000 E(CDIH)=1.810 E(NCS )=0.000 E(NOE )=21.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-18106.323 grad(E)=0.817 E(BOND)=571.469 E(ANGL)=202.023 | | E(DIHE)=2210.516 E(IMPR)=60.113 E(VDW )=1700.260 E(ELEC)=-22874.403 | | E(HARM)=0.000 E(CDIH)=1.806 E(NCS )=0.000 E(NOE )=21.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-18107.107 grad(E)=0.662 E(BOND)=572.092 E(ANGL)=202.119 | | E(DIHE)=2210.509 E(IMPR)=60.104 E(VDW )=1701.752 E(ELEC)=-22877.379 | | E(HARM)=0.000 E(CDIH)=1.833 E(NCS )=0.000 E(NOE )=21.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-18107.107 grad(E)=0.650 E(BOND)=572.078 E(ANGL)=202.115 | | E(DIHE)=2210.509 E(IMPR)=60.095 E(VDW )=1701.724 E(ELEC)=-22877.323 | | E(HARM)=0.000 E(CDIH)=1.833 E(NCS )=0.000 E(NOE )=21.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-18107.848 grad(E)=0.483 E(BOND)=572.231 E(ANGL)=202.178 | | E(DIHE)=2210.392 E(IMPR)=60.212 E(VDW )=1702.548 E(ELEC)=-22879.058 | | E(HARM)=0.000 E(CDIH)=1.802 E(NCS )=0.000 E(NOE )=21.847 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0002 ----------------------- | Etotal =-18108.107 grad(E)=0.712 E(BOND)=572.538 E(ANGL)=202.344 | | E(DIHE)=2210.278 E(IMPR)=60.555 E(VDW )=1703.414 E(ELEC)=-22880.851 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=21.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-18108.780 grad(E)=0.885 E(BOND)=572.191 E(ANGL)=202.711 | | E(DIHE)=2210.087 E(IMPR)=60.846 E(VDW )=1705.213 E(ELEC)=-22883.420 | | E(HARM)=0.000 E(CDIH)=1.774 E(NCS )=0.000 E(NOE )=21.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= -0.0001 ----------------------- | Etotal =-18108.861 grad(E)=0.644 E(BOND)=572.231 E(ANGL)=202.588 | | E(DIHE)=2210.132 E(IMPR)=60.615 E(VDW )=1704.764 E(ELEC)=-22882.788 | | E(HARM)=0.000 E(CDIH)=1.775 E(NCS )=0.000 E(NOE )=21.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-18109.675 grad(E)=0.457 E(BOND)=571.401 E(ANGL)=202.727 | | E(DIHE)=2210.063 E(IMPR)=60.388 E(VDW )=1705.956 E(ELEC)=-22883.819 | | E(HARM)=0.000 E(CDIH)=1.787 E(NCS )=0.000 E(NOE )=21.823 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-18109.771 grad(E)=0.599 E(BOND)=571.099 E(ANGL)=202.853 | | E(DIHE)=2210.033 E(IMPR)=60.396 E(VDW )=1706.538 E(ELEC)=-22884.314 | | E(HARM)=0.000 E(CDIH)=1.800 E(NCS )=0.000 E(NOE )=21.824 | | 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= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-18110.381 grad(E)=0.846 E(BOND)=570.764 E(ANGL)=202.999 | | E(DIHE)=2210.058 E(IMPR)=60.462 E(VDW )=1707.972 E(ELEC)=-22886.230 | | E(HARM)=0.000 E(CDIH)=1.765 E(NCS )=0.000 E(NOE )=21.830 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-18110.413 grad(E)=0.685 E(BOND)=570.796 E(ANGL)=202.953 | | E(DIHE)=2210.052 E(IMPR)=60.362 E(VDW )=1707.708 E(ELEC)=-22885.882 | | E(HARM)=0.000 E(CDIH)=1.771 E(NCS )=0.000 E(NOE )=21.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-18111.080 grad(E)=0.563 E(BOND)=570.921 E(ANGL)=203.169 | | E(DIHE)=2210.082 E(IMPR)=60.196 E(VDW )=1708.831 E(ELEC)=-22887.869 | | E(HARM)=0.000 E(CDIH)=1.746 E(NCS )=0.000 E(NOE )=21.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-18111.081 grad(E)=0.585 E(BOND)=570.933 E(ANGL)=203.182 | | E(DIHE)=2210.083 E(IMPR)=60.204 E(VDW )=1708.878 E(ELEC)=-22887.951 | | E(HARM)=0.000 E(CDIH)=1.746 E(NCS )=0.000 E(NOE )=21.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-18111.793 grad(E)=0.419 E(BOND)=570.933 E(ANGL)=203.219 | | E(DIHE)=2210.080 E(IMPR)=60.066 E(VDW )=1709.756 E(ELEC)=-22889.490 | | E(HARM)=0.000 E(CDIH)=1.772 E(NCS )=0.000 E(NOE )=21.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0002 ----------------------- | Etotal =-18111.993 grad(E)=0.590 E(BOND)=571.067 E(ANGL)=203.336 | | E(DIHE)=2210.086 E(IMPR)=60.125 E(VDW )=1710.537 E(ELEC)=-22890.838 | | E(HARM)=0.000 E(CDIH)=1.798 E(NCS )=0.000 E(NOE )=21.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0004 ----------------------- | Etotal =-18112.797 grad(E)=0.697 E(BOND)=570.796 E(ANGL)=202.889 | | E(DIHE)=2210.052 E(IMPR)=60.381 E(VDW )=1712.348 E(ELEC)=-22893.048 | | E(HARM)=0.000 E(CDIH)=1.816 E(NCS )=0.000 E(NOE )=21.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-18112.808 grad(E)=0.622 E(BOND)=570.797 E(ANGL)=202.918 | | E(DIHE)=2210.054 E(IMPR)=60.311 E(VDW )=1712.157 E(ELEC)=-22892.818 | | E(HARM)=0.000 E(CDIH)=1.813 E(NCS )=0.000 E(NOE )=21.961 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-18113.311 grad(E)=0.878 E(BOND)=570.929 E(ANGL)=202.479 | | E(DIHE)=2210.173 E(IMPR)=60.581 E(VDW )=1713.816 E(ELEC)=-22895.039 | | E(HARM)=0.000 E(CDIH)=1.733 E(NCS )=0.000 E(NOE )=22.016 | | 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= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-18113.398 grad(E)=0.613 E(BOND)=570.848 E(ANGL)=202.573 | | E(DIHE)=2210.138 E(IMPR)=60.360 E(VDW )=1713.353 E(ELEC)=-22894.425 | | E(HARM)=0.000 E(CDIH)=1.755 E(NCS )=0.000 E(NOE )=22.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-18114.094 grad(E)=0.489 E(BOND)=571.272 E(ANGL)=202.477 | | E(DIHE)=2210.146 E(IMPR)=60.260 E(VDW )=1714.477 E(ELEC)=-22896.446 | | E(HARM)=0.000 E(CDIH)=1.693 E(NCS )=0.000 E(NOE )=22.027 | | 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= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-18114.131 grad(E)=0.602 E(BOND)=571.441 E(ANGL)=202.481 | | E(DIHE)=2210.150 E(IMPR)=60.304 E(VDW )=1714.802 E(ELEC)=-22897.022 | | E(HARM)=0.000 E(CDIH)=1.678 E(NCS )=0.000 E(NOE )=22.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-18114.609 grad(E)=0.899 E(BOND)=572.118 E(ANGL)=202.596 | | E(DIHE)=2210.116 E(IMPR)=60.501 E(VDW )=1716.211 E(ELEC)=-22899.908 | | E(HARM)=0.000 E(CDIH)=1.703 E(NCS )=0.000 E(NOE )=22.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-18114.667 grad(E)=0.661 E(BOND)=571.921 E(ANGL)=202.547 | | E(DIHE)=2210.123 E(IMPR)=60.332 E(VDW )=1715.861 E(ELEC)=-22899.197 | | E(HARM)=0.000 E(CDIH)=1.696 E(NCS )=0.000 E(NOE )=22.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-18115.342 grad(E)=0.445 E(BOND)=572.337 E(ANGL)=202.614 | | E(DIHE)=2210.149 E(IMPR)=60.093 E(VDW )=1716.986 E(ELEC)=-22901.328 | | E(HARM)=0.000 E(CDIH)=1.747 E(NCS )=0.000 E(NOE )=22.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-18115.390 grad(E)=0.547 E(BOND)=572.543 E(ANGL)=202.673 | | E(DIHE)=2210.160 E(IMPR)=60.089 E(VDW )=1717.381 E(ELEC)=-22902.067 | | E(HARM)=0.000 E(CDIH)=1.768 E(NCS )=0.000 E(NOE )=22.064 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-18115.944 grad(E)=0.604 E(BOND)=572.568 E(ANGL)=202.448 | | E(DIHE)=2210.208 E(IMPR)=60.147 E(VDW )=1718.361 E(ELEC)=-22903.478 | | E(HARM)=0.000 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=22.072 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-18115.951 grad(E)=0.677 E(BOND)=572.585 E(ANGL)=202.428 | | E(DIHE)=2210.215 E(IMPR)=60.193 E(VDW )=1718.490 E(ELEC)=-22903.661 | | E(HARM)=0.000 E(CDIH)=1.726 E(NCS )=0.000 E(NOE )=22.073 | | 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-18116.535 grad(E)=0.507 E(BOND)=572.587 E(ANGL)=202.131 | | E(DIHE)=2210.309 E(IMPR)=60.179 E(VDW )=1719.574 E(ELEC)=-22905.085 | | E(HARM)=0.000 E(CDIH)=1.689 E(NCS )=0.000 E(NOE )=22.082 | | 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= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-18116.536 grad(E)=0.527 E(BOND)=572.593 E(ANGL)=202.122 | | E(DIHE)=2210.313 E(IMPR)=60.191 E(VDW )=1719.620 E(ELEC)=-22905.145 | | E(HARM)=0.000 E(CDIH)=1.688 E(NCS )=0.000 E(NOE )=22.082 | | 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= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-18117.048 grad(E)=0.379 E(BOND)=572.521 E(ANGL)=202.058 | | E(DIHE)=2210.396 E(IMPR)=60.065 E(VDW )=1720.259 E(ELEC)=-22906.147 | | E(HARM)=0.000 E(CDIH)=1.721 E(NCS )=0.000 E(NOE )=22.079 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0002 ----------------------- | Etotal =-18117.201 grad(E)=0.527 E(BOND)=572.552 E(ANGL)=202.063 | | E(DIHE)=2210.480 E(IMPR)=60.085 E(VDW )=1720.852 E(ELEC)=-22907.064 | | E(HARM)=0.000 E(CDIH)=1.754 E(NCS )=0.000 E(NOE )=22.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-18117.678 grad(E)=0.699 E(BOND)=572.486 E(ANGL)=202.314 | | E(DIHE)=2210.420 E(IMPR)=60.227 E(VDW )=1722.080 E(ELEC)=-22909.031 | | E(HARM)=0.000 E(CDIH)=1.773 E(NCS )=0.000 E(NOE )=22.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-18117.719 grad(E)=0.535 E(BOND)=572.467 E(ANGL)=202.237 | | E(DIHE)=2210.432 E(IMPR)=60.111 E(VDW )=1721.808 E(ELEC)=-22908.599 | | E(HARM)=0.000 E(CDIH)=1.768 E(NCS )=0.000 E(NOE )=22.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-18118.232 grad(E)=0.508 E(BOND)=572.250 E(ANGL)=202.390 | | E(DIHE)=2210.528 E(IMPR)=60.107 E(VDW )=1722.839 E(ELEC)=-22910.072 | | E(HARM)=0.000 E(CDIH)=1.697 E(NCS )=0.000 E(NOE )=22.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-18118.232 grad(E)=0.503 E(BOND)=572.250 E(ANGL)=202.387 | | E(DIHE)=2210.527 E(IMPR)=60.104 E(VDW )=1722.828 E(ELEC)=-22910.057 | | E(HARM)=0.000 E(CDIH)=1.698 E(NCS )=0.000 E(NOE )=22.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-18118.789 grad(E)=0.406 E(BOND)=571.963 E(ANGL)=202.224 | | E(DIHE)=2210.699 E(IMPR)=60.029 E(VDW )=1723.781 E(ELEC)=-22911.157 | | E(HARM)=0.000 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=22.010 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-18118.819 grad(E)=0.499 E(BOND)=571.921 E(ANGL)=202.202 | | E(DIHE)=2210.753 E(IMPR)=60.062 E(VDW )=1724.062 E(ELEC)=-22911.478 | | E(HARM)=0.000 E(CDIH)=1.654 E(NCS )=0.000 E(NOE )=22.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-18119.294 grad(E)=0.733 E(BOND)=571.754 E(ANGL)=201.931 | | E(DIHE)=2210.735 E(IMPR)=60.216 E(VDW )=1725.336 E(ELEC)=-22912.992 | | E(HARM)=0.000 E(CDIH)=1.732 E(NCS )=0.000 E(NOE )=21.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-18119.309 grad(E)=0.619 E(BOND)=571.760 E(ANGL)=201.959 | | E(DIHE)=2210.737 E(IMPR)=60.142 E(VDW )=1725.142 E(ELEC)=-22912.764 | | E(HARM)=0.000 E(CDIH)=1.719 E(NCS )=0.000 E(NOE )=21.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-18119.769 grad(E)=0.504 E(BOND)=571.865 E(ANGL)=201.807 | | E(DIHE)=2210.724 E(IMPR)=60.139 E(VDW )=1726.300 E(ELEC)=-22914.367 | | E(HARM)=0.000 E(CDIH)=1.773 E(NCS )=0.000 E(NOE )=21.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-18119.771 grad(E)=0.476 E(BOND)=571.853 E(ANGL)=201.811 | | E(DIHE)=2210.724 E(IMPR)=60.123 E(VDW )=1726.232 E(ELEC)=-22914.274 | | E(HARM)=0.000 E(CDIH)=1.769 E(NCS )=0.000 E(NOE )=21.991 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-18120.187 grad(E)=0.367 E(BOND)=572.010 E(ANGL)=201.814 | | E(DIHE)=2210.788 E(IMPR)=60.110 E(VDW )=1726.858 E(ELEC)=-22915.467 | | E(HARM)=0.000 E(CDIH)=1.714 E(NCS )=0.000 E(NOE )=21.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0002 ----------------------- | Etotal =-18120.344 grad(E)=0.549 E(BOND)=572.280 E(ANGL)=201.880 | | E(DIHE)=2210.862 E(IMPR)=60.217 E(VDW )=1727.550 E(ELEC)=-22916.771 | | E(HARM)=0.000 E(CDIH)=1.658 E(NCS )=0.000 E(NOE )=21.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-18120.564 grad(E)=0.938 E(BOND)=572.932 E(ANGL)=201.713 | | E(DIHE)=2210.960 E(IMPR)=60.543 E(VDW )=1728.831 E(ELEC)=-22919.150 | | E(HARM)=0.000 E(CDIH)=1.640 E(NCS )=0.000 E(NOE )=21.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-18120.698 grad(E)=0.550 E(BOND)=572.651 E(ANGL)=201.755 | | E(DIHE)=2210.921 E(IMPR)=60.260 E(VDW )=1728.340 E(ELEC)=-22918.245 | | E(HARM)=0.000 E(CDIH)=1.646 E(NCS )=0.000 E(NOE )=21.972 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-18121.169 grad(E)=0.375 E(BOND)=572.964 E(ANGL)=201.431 | | E(DIHE)=2210.943 E(IMPR)=60.255 E(VDW )=1729.072 E(ELEC)=-22919.495 | | E(HARM)=0.000 E(CDIH)=1.703 E(NCS )=0.000 E(NOE )=21.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-18121.227 grad(E)=0.477 E(BOND)=573.170 E(ANGL)=201.305 | | E(DIHE)=2210.957 E(IMPR)=60.332 E(VDW )=1729.437 E(ELEC)=-22920.113 | | E(HARM)=0.000 E(CDIH)=1.734 E(NCS )=0.000 E(NOE )=21.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-18121.688 grad(E)=0.440 E(BOND)=573.281 E(ANGL)=201.190 | | E(DIHE)=2210.913 E(IMPR)=60.269 E(VDW )=1730.202 E(ELEC)=-22921.231 | | E(HARM)=0.000 E(CDIH)=1.747 E(NCS )=0.000 E(NOE )=21.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-18121.703 grad(E)=0.520 E(BOND)=573.327 E(ANGL)=201.178 | | E(DIHE)=2210.904 E(IMPR)=60.302 E(VDW )=1730.370 E(ELEC)=-22921.473 | | E(HARM)=0.000 E(CDIH)=1.750 E(NCS )=0.000 E(NOE )=21.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-18122.146 grad(E)=0.524 E(BOND)=573.387 E(ANGL)=201.404 | | E(DIHE)=2210.814 E(IMPR)=60.305 E(VDW )=1731.205 E(ELEC)=-22922.876 | | E(HARM)=0.000 E(CDIH)=1.680 E(NCS )=0.000 E(NOE )=21.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-18122.149 grad(E)=0.490 E(BOND)=573.376 E(ANGL)=201.384 | | E(DIHE)=2210.819 E(IMPR)=60.287 E(VDW )=1731.149 E(ELEC)=-22922.784 | | E(HARM)=0.000 E(CDIH)=1.684 E(NCS )=0.000 E(NOE )=21.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-18122.589 grad(E)=0.392 E(BOND)=573.437 E(ANGL)=201.685 | | E(DIHE)=2210.859 E(IMPR)=60.132 E(VDW )=1731.755 E(ELEC)=-22924.041 | | E(HARM)=0.000 E(CDIH)=1.655 E(NCS )=0.000 E(NOE )=21.930 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-18122.598 grad(E)=0.445 E(BOND)=573.465 E(ANGL)=201.748 | | E(DIHE)=2210.867 E(IMPR)=60.139 E(VDW )=1731.859 E(ELEC)=-22924.254 | | E(HARM)=0.000 E(CDIH)=1.650 E(NCS )=0.000 E(NOE )=21.929 | | 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= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-18123.046 grad(E)=0.433 E(BOND)=573.369 E(ANGL)=201.776 | | E(DIHE)=2210.832 E(IMPR)=60.205 E(VDW )=1732.282 E(ELEC)=-22925.136 | | E(HARM)=0.000 E(CDIH)=1.713 E(NCS )=0.000 E(NOE )=21.913 | | 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= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-18123.064 grad(E)=0.522 E(BOND)=573.371 E(ANGL)=201.801 | | E(DIHE)=2210.825 E(IMPR)=60.264 E(VDW )=1732.386 E(ELEC)=-22925.350 | | E(HARM)=0.000 E(CDIH)=1.729 E(NCS )=0.000 E(NOE )=21.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-18123.302 grad(E)=0.724 E(BOND)=573.005 E(ANGL)=201.812 | | E(DIHE)=2210.861 E(IMPR)=60.460 E(VDW )=1732.844 E(ELEC)=-22925.913 | | E(HARM)=0.000 E(CDIH)=1.747 E(NCS )=0.000 E(NOE )=21.882 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-18123.377 grad(E)=0.473 E(BOND)=573.100 E(ANGL)=201.790 | | E(DIHE)=2210.848 E(IMPR)=60.291 E(VDW )=1732.692 E(ELEC)=-22925.729 | | E(HARM)=0.000 E(CDIH)=1.741 E(NCS )=0.000 E(NOE )=21.891 | | 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= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-18123.757 grad(E)=0.329 E(BOND)=572.674 E(ANGL)=201.769 | | E(DIHE)=2210.909 E(IMPR)=60.204 E(VDW )=1732.896 E(ELEC)=-22925.772 | | E(HARM)=0.000 E(CDIH)=1.684 E(NCS )=0.000 E(NOE )=21.879 | | 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= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-18123.844 grad(E)=0.431 E(BOND)=572.417 E(ANGL)=201.798 | | E(DIHE)=2210.957 E(IMPR)=60.217 E(VDW )=1733.056 E(ELEC)=-22925.802 | | E(HARM)=0.000 E(CDIH)=1.644 E(NCS )=0.000 E(NOE )=21.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655662 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-18124.217 grad(E)=0.501 E(BOND)=572.246 E(ANGL)=201.851 | | E(DIHE)=2210.926 E(IMPR)=60.252 E(VDW )=1733.250 E(ELEC)=-22926.271 | | E(HARM)=0.000 E(CDIH)=1.660 E(NCS )=0.000 E(NOE )=21.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-18124.217 grad(E)=0.501 E(BOND)=572.246 E(ANGL)=201.851 | | E(DIHE)=2210.926 E(IMPR)=60.253 E(VDW )=1733.250 E(ELEC)=-22926.272 | | E(HARM)=0.000 E(CDIH)=1.660 E(NCS )=0.000 E(NOE )=21.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-18124.584 grad(E)=0.443 E(BOND)=572.458 E(ANGL)=201.941 | | E(DIHE)=2210.935 E(IMPR)=60.248 E(VDW )=1733.371 E(ELEC)=-22927.138 | | E(HARM)=0.000 E(CDIH)=1.723 E(NCS )=0.000 E(NOE )=21.878 | | 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= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-18124.585 grad(E)=0.438 E(BOND)=572.455 E(ANGL)=201.940 | | E(DIHE)=2210.935 E(IMPR)=60.246 E(VDW )=1733.369 E(ELEC)=-22927.128 | | E(HARM)=0.000 E(CDIH)=1.722 E(NCS )=0.000 E(NOE )=21.878 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-18124.927 grad(E)=0.418 E(BOND)=572.631 E(ANGL)=201.984 | | E(DIHE)=2210.928 E(IMPR)=60.309 E(VDW )=1733.397 E(ELEC)=-22927.768 | | E(HARM)=0.000 E(CDIH)=1.709 E(NCS )=0.000 E(NOE )=21.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-18124.945 grad(E)=0.514 E(BOND)=572.699 E(ANGL)=202.008 | | E(DIHE)=2210.927 E(IMPR)=60.374 E(VDW )=1733.406 E(ELEC)=-22927.950 | | E(HARM)=0.000 E(CDIH)=1.706 E(NCS )=0.000 E(NOE )=21.885 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-18125.228 grad(E)=0.566 E(BOND)=572.889 E(ANGL)=202.053 | | E(DIHE)=2210.906 E(IMPR)=60.465 E(VDW )=1733.481 E(ELEC)=-22928.558 | | E(HARM)=0.000 E(CDIH)=1.648 E(NCS )=0.000 E(NOE )=21.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-18125.241 grad(E)=0.467 E(BOND)=572.843 E(ANGL)=202.037 | | E(DIHE)=2210.910 E(IMPR)=60.408 E(VDW )=1733.467 E(ELEC)=-22928.452 | | E(HARM)=0.000 E(CDIH)=1.657 E(NCS )=0.000 E(NOE )=21.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-18125.567 grad(E)=0.340 E(BOND)=572.858 E(ANGL)=202.020 | | E(DIHE)=2210.925 E(IMPR)=60.343 E(VDW )=1733.528 E(ELEC)=-22928.751 | | E(HARM)=0.000 E(CDIH)=1.625 E(NCS )=0.000 E(NOE )=21.885 | | 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= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-18125.603 grad(E)=0.430 E(BOND)=572.891 E(ANGL)=202.030 | | E(DIHE)=2210.933 E(IMPR)=60.379 E(VDW )=1733.558 E(ELEC)=-22928.890 | | E(HARM)=0.000 E(CDIH)=1.611 E(NCS )=0.000 E(NOE )=21.885 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-18125.973 grad(E)=0.397 E(BOND)=573.084 E(ANGL)=202.017 | | E(DIHE)=2211.013 E(IMPR)=60.280 E(VDW )=1733.583 E(ELEC)=-22929.479 | | E(HARM)=0.000 E(CDIH)=1.641 E(NCS )=0.000 E(NOE )=21.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-18125.996 grad(E)=0.492 E(BOND)=573.172 E(ANGL)=202.030 | | E(DIHE)=2211.040 E(IMPR)=60.293 E(VDW )=1733.593 E(ELEC)=-22929.664 | | E(HARM)=0.000 E(CDIH)=1.652 E(NCS )=0.000 E(NOE )=21.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-18126.211 grad(E)=0.678 E(BOND)=573.649 E(ANGL)=202.173 | | E(DIHE)=2211.126 E(IMPR)=60.331 E(VDW )=1733.597 E(ELEC)=-22930.671 | | E(HARM)=0.000 E(CDIH)=1.689 E(NCS )=0.000 E(NOE )=21.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-18126.266 grad(E)=0.458 E(BOND)=573.483 E(ANGL)=202.116 | | E(DIHE)=2211.099 E(IMPR)=60.232 E(VDW )=1733.594 E(ELEC)=-22930.359 | | E(HARM)=0.000 E(CDIH)=1.678 E(NCS )=0.000 E(NOE )=21.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-18126.614 grad(E)=0.311 E(BOND)=573.678 E(ANGL)=202.253 | | E(DIHE)=2211.098 E(IMPR)=60.140 E(VDW )=1733.605 E(ELEC)=-22930.955 | | E(HARM)=0.000 E(CDIH)=1.674 E(NCS )=0.000 E(NOE )=21.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-18126.705 grad(E)=0.383 E(BOND)=573.913 E(ANGL)=202.417 | | E(DIHE)=2211.099 E(IMPR)=60.131 E(VDW )=1733.619 E(ELEC)=-22931.452 | | E(HARM)=0.000 E(CDIH)=1.674 E(NCS )=0.000 E(NOE )=21.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-18127.035 grad(E)=0.381 E(BOND)=573.680 E(ANGL)=202.330 | | E(DIHE)=2211.131 E(IMPR)=60.142 E(VDW )=1733.663 E(ELEC)=-22931.551 | | E(HARM)=0.000 E(CDIH)=1.692 E(NCS )=0.000 E(NOE )=21.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-18127.044 grad(E)=0.439 E(BOND)=573.652 E(ANGL)=202.325 | | E(DIHE)=2211.137 E(IMPR)=60.167 E(VDW )=1733.673 E(ELEC)=-22931.569 | | E(HARM)=0.000 E(CDIH)=1.697 E(NCS )=0.000 E(NOE )=21.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-18127.267 grad(E)=0.553 E(BOND)=573.285 E(ANGL)=202.184 | | E(DIHE)=2211.068 E(IMPR)=60.407 E(VDW )=1733.685 E(ELEC)=-22931.458 | | E(HARM)=0.000 E(CDIH)=1.718 E(NCS )=0.000 E(NOE )=21.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-18127.297 grad(E)=0.408 E(BOND)=573.364 E(ANGL)=202.210 | | E(DIHE)=2211.086 E(IMPR)=60.287 E(VDW )=1733.681 E(ELEC)=-22931.487 | | E(HARM)=0.000 E(CDIH)=1.712 E(NCS )=0.000 E(NOE )=21.851 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-18127.593 grad(E)=0.319 E(BOND)=573.120 E(ANGL)=202.161 | | E(DIHE)=2211.069 E(IMPR)=60.336 E(VDW )=1733.708 E(ELEC)=-22931.526 | | E(HARM)=0.000 E(CDIH)=1.706 E(NCS )=0.000 E(NOE )=21.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-18127.650 grad(E)=0.422 E(BOND)=573.004 E(ANGL)=202.159 | | E(DIHE)=2211.059 E(IMPR)=60.424 E(VDW )=1733.729 E(ELEC)=-22931.550 | | E(HARM)=0.000 E(CDIH)=1.705 E(NCS )=0.000 E(NOE )=21.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-18127.765 grad(E)=0.778 E(BOND)=572.804 E(ANGL)=202.373 | | E(DIHE)=2211.088 E(IMPR)=60.559 E(VDW )=1733.821 E(ELEC)=-22931.917 | | E(HARM)=0.000 E(CDIH)=1.702 E(NCS )=0.000 E(NOE )=21.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-18127.861 grad(E)=0.454 E(BOND)=572.864 E(ANGL)=202.274 | | E(DIHE)=2211.076 E(IMPR)=60.400 E(VDW )=1733.782 E(ELEC)=-22931.770 | | E(HARM)=0.000 E(CDIH)=1.703 E(NCS )=0.000 E(NOE )=21.811 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.5)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.5)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.4)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.4)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.3)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.3)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 583 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.374 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.264 E(NOE)= 3.490 NOEPRI: RMS diff. = 0.020, #(violat.> 0.2)= 1 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.2)= 1 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 1.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 8 ========== set-i-atoms 99 LYS HN set-j-atoms 99 LYS HA R= 2.816 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.166 E(NOE)= 1.379 ========== spectrum 1 restraint 22 ========== set-i-atoms 63 LYS HN set-j-atoms 63 LYS HB1 R= 3.500 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.110 E(NOE)= 0.600 ========== spectrum 1 restraint 84 ========== set-i-atoms 90 VAL HA set-j-atoms 91 ILE HB R= 4.078 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.128 E(NOE)= 0.821 ========== spectrum 1 restraint 117 ========== set-i-atoms 34 LEU HN set-j-atoms 34 LEU HG R= 4.082 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.192 E(NOE)= 1.849 ========== spectrum 1 restraint 183 ========== set-i-atoms 34 LEU HG set-j-atoms 58 LEU HG R= 2.906 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.106 E(NOE)= 0.559 ========== spectrum 1 restraint 356 ========== set-i-atoms 7 GLN HN set-j-atoms 24 ALA HB1 24 ALA HB2 24 ALA HB3 R= 3.875 NOE= 0.00 (- 0.00/+ 3.77) Delta= -0.105 E(NOE)= 0.550 ========== spectrum 1 restraint 532 ========== set-i-atoms 73 ASP HN set-j-atoms 73 ASP HB1 R= 3.511 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.121 E(NOE)= 0.738 ========== spectrum 1 restraint 581 ========== set-i-atoms 70 THR HN set-j-atoms 70 THR HB R= 3.598 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.118 E(NOE)= 0.694 ========== spectrum 1 restraint 583 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.374 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.264 E(NOE)= 3.490 ========== spectrum 1 restraint 595 ========== set-i-atoms 75 ARG HN set-j-atoms 75 ARG HB1 R= 3.476 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.146 E(NOE)= 1.065 ========== spectrum 1 restraint 606 ========== set-i-atoms 4 VAL HB set-j-atoms 5 HIS HN R= 4.032 NOE= 0.00 (- 0.00/+ 3.92) Delta= -0.112 E(NOE)= 0.628 ========== spectrum 1 restraint 622 ========== set-i-atoms 8 LEU HG set-j-atoms 9 GLU HN R= 4.767 NOE= 0.00 (- 0.00/+ 4.66) Delta= -0.107 E(NOE)= 0.573 ========== spectrum 1 restraint 710 ========== set-i-atoms 10 ILE HB set-j-atoms 25 PHE HZ R= 3.587 NOE= 0.00 (- 0.00/+ 3.44) Delta= -0.147 E(NOE)= 1.076 NOEPRI: RMS diff. = 0.020, #(violat.> 0.1)= 13 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.1)= 13 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 13.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.196564E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.479 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.478675 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 81 N | 81 CA ) 1.397 1.458 -0.061 0.941 250.000 ( 90 C | 91 N ) 1.275 1.329 -0.054 0.718 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 2 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188681E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 2.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 13 HH11| 13 NH1 | 13 HH12) 114.807 120.002 -5.195 0.411 50.000 ( 13 HH21| 13 NH2 | 13 HH22) 114.654 120.002 -5.348 0.436 50.000 ( 19 N | 19 CA | 19 HA ) 102.947 108.051 -5.104 0.397 50.000 ( 34 HN | 34 N | 34 CA ) 113.551 119.237 -5.686 0.492 50.000 ( 34 CB | 34 CG | 34 HG ) 103.168 109.249 -6.080 0.563 50.000 ( 34 HG | 34 CG | 34 CD1 ) 113.623 108.128 5.495 0.460 50.000 ( 47 N | 47 CA | 47 HA ) 102.460 108.051 -5.590 0.476 50.000 ( 63 HN | 63 N | 63 CA ) 114.033 119.237 -5.203 0.412 50.000 ( 78 HN | 78 N | 78 CA ) 124.316 119.237 5.080 0.393 50.000 ( 77 C | 78 N | 78 HN ) 113.042 119.249 -6.207 0.587 50.000 ( 81 HN | 81 N | 81 CA ) 112.332 119.237 -6.905 0.726 50.000 ( 80 C | 81 N | 81 HN ) 124.938 119.249 5.689 0.493 50.000 ( 91 CA | 91 CB | 91 HB ) 102.207 108.278 -6.071 0.561 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 13 RMS deviation= 1.033 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.03317 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 13.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 1 CA | 1 C | 2 N | 2 CA ) 174.157 180.000 5.843 1.040 100.000 0 ( 5 CA | 5 C | 6 N | 6 CA ) 173.906 180.000 6.094 1.131 100.000 0 ( 6 CA | 6 C | 7 N | 7 CA ) 173.894 180.000 6.106 1.136 100.000 0 ( 25 CA | 25 C | 26 N | 26 CA ) 170.473 180.000 9.527 2.765 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) 172.089 180.000 7.911 1.906 100.000 0 ( 52 CA | 52 C | 53 N | 53 CA ) -172.680 180.000 -7.320 1.632 100.000 0 ( 54 CA | 54 C | 55 N | 55 CA ) -171.648 180.000 -8.352 2.125 100.000 0 ( 64 CA | 64 C | 65 N | 65 CA ) -170.836 180.000 -9.164 2.558 100.000 0 ( 75 CA | 75 C | 76 N | 76 CA ) 173.893 180.000 6.107 1.136 100.000 0 ( 78 CA | 78 C | 79 N | 79 CA ) -174.952 180.000 -5.048 0.776 100.000 0 ( 91 CA | 91 C | 92 N | 92 CA ) -173.555 180.000 -6.445 1.265 100.000 0 ( 92 CA | 92 C | 93 N | 93 CA ) 171.091 180.000 8.909 2.418 100.000 0 ( 96 CA | 96 C | 97 N | 97 CA ) -174.852 180.000 -5.148 0.807 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) 172.507 180.000 7.493 1.710 100.000 0 ( 99 CA | 99 C | 100 N | 100 CA ) -174.387 180.000 -5.613 0.960 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 15 RMS deviation= 1.419 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.41887 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 15.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1586 atoms have been selected out of 4847 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1586 atoms have been selected out of 4847 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 161012 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3582.604 grad(E)=3.108 E(BOND)=50.541 E(ANGL)=160.645 | | E(DIHE)=442.215 E(IMPR)=60.400 E(VDW )=-414.163 E(ELEC)=-3905.756 | | E(HARM)=0.000 E(CDIH)=1.703 E(NCS )=0.000 E(NOE )=21.811 | | 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 | ------------------------------------------------------------------------------- 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 4847 ASSFIL: file /u/lytle/at3g01050/valid/c168c2/refined_input/refined_9.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= 4847 current= 0 HEAP: maximum use= 2468675 current use= 822672 X-PLOR: total CPU time= 919.3500 s X-PLOR: entry time at 09:13:05 12-Jan-04 X-PLOR: exit time at 09:28:27 12-Jan-04