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: 23-Mar-05 23:04:48 X-PLOR>remarks Solvent refinement protocol from ARIA1.2 (Nilges and Linge), modified for XPLOR-NIH X-PLOR>remarks Site the following references: X-PLOR> X-PLOR>set message on echo on end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*====================== SET FILENAMES AND VARIABLES =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>{* type of non-bonded parameters *} X-PLOR>{* choice: "PROLSQ" "PARMALLH6" "PARALLHDG" "OPLSX" *} X-PLOR>{* The water refinement uses the OPLSX parameters *} X-PLOR> X-PLOR>evaluate ( $par_nonbonded = "OPLSX" ) EVALUATE: symbol $PAR_NONBONDED set to "OPLSX" (string) X-PLOR> X-PLOR>{* parameter file(s) *} X-PLOR>evaluate ( $par.1 = "TOPPAR:parallhdg5.3.pro" ) EVALUATE: symbol $PAR.1 set to "TOPPAR:parallhdg5.3.pro" (string) X-PLOR>evaluate ( $par.2 = "TOPPAR:parallhdg5.3.sol" ) EVALUATE: symbol $PAR.2 set to "TOPPAR:parallhdg5.3.sol" (string) X-PLOR>evaluate ( $par.3 = "" ) EVALUATE: symbol $PAR.3 set to "" (string) X-PLOR>evaluate ( $par.4 = "" ) EVALUATE: symbol $PAR.4 set to "" (string) X-PLOR>evaluate ( $par.5 = "" ) EVALUATE: symbol $PAR.5 set to "" (string) X-PLOR> X-PLOR>{* solvent topology file *} X-PLOR>evaluate ( $solvent_topology = "TOPPAR:topallhdg5.3.sol" ) EVALUATE: symbol $SOLVENT_TOPOLOGY set to "TOPPAR:topallhdg5.3.sol" (string) X-PLOR> X-PLOR>{* structure file(s) *} X-PLOR>evaluate ( $struct.1 = "STRUCTURES:1xxx.psf" ) EVALUATE: symbol $STRUCT.1 set to "STRUCTURES:1xxx.psf" (string) X-PLOR>evaluate ( $struct.2 = "" ) EVALUATE: symbol $STRUCT.2 set to "" (string) X-PLOR>evaluate ( $struct.3 = "" ) EVALUATE: symbol $STRUCT.3 set to "" (string) X-PLOR>evaluate ( $struct.4 = "" ) EVALUATE: symbol $STRUCT.4 set to "" (string) X-PLOR>evaluate ( $struct.5 = "" ) EVALUATE: symbol $STRUCT.5 set to "" (string) X-PLOR> X-PLOR>{* input coordinate file(s) *} X-PLOR>evaluate ( $pdb.in.file.1 = "INPUTCOORDINATES:analyzed_5.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_5.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_5.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_5.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/lytle/bc019267/9valid/c108a/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS file par_zinc.pro version 0.4 date 19-mar-97 REMARKS Geometric energy function parameters for zinc finger (also finger2) REMARKS Author: Jurgen F. Doreleijers, RUU REMARKS rev 0.2 angles CRH NR ZN 120 -> 126 REMARKS rev 0.3 NONBonded ZN REMARKS rev 0.4 included parameters for ND1 coordination REMARKS rev 0.5 changed angle ( CH2E SH1E ZN ) to 100 degree and REMARKS introduced variables for the force constants. REMARKS rev 1.0 changed angle ( CH2E SH1E ZN ) to 105 degree unlike REMARKS Neuhaus et al., J Mol Biol 228 (2): 637-651 but like REMARKS Clarke and Yuan, Proteins 23 (2): 256-263. REMARKS rev 2.0 changed angles according to Omichinski et al., Biochem. 29 REMARKS (40):9324-9334. (B. Lytle) REMARKS DATE:23-Mar-05 23:03:00 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1042(MAXA= 36000) NBOND= 1057(MAXB= 36000) NTHETA= 1909(MAXT= 36000) NGRP= 70(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/lytle/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/lytle/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/lytle/bc019267/9valid/c108a/analyzed_input/analyzed_5.pdb" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 8429.27 COOR>REMARK E-NOE_restraints: 12.2501 COOR>REMARK E-CDIH_restraints: 0.686599 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.757715E-02 COOR>REMARK RMS-CDIH_restraints: 0.494972 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 0 7 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:23-Mar-05 23:01:38 created by user: COOR>ATOM 1 HA ASP 1 1.600 0.677 -1.939 1.00 0.00 COOR>ATOM 2 CB ASP 1 3.522 0.435 -1.017 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: 1.1 $ X-PLOR>!$Date: 2021/02/12 21:20:29 $ X-PLOR>!$RCSfile: waterrefine5.log,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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 77.695000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -1.785000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 2.379000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -31.993000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 8.124000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -21.569000 X-PLOR>evaluate ($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= 1690(MAXA= 36000) NBOND= 1489(MAXB= 36000) NTHETA= 2125(MAXT= 36000) NGRP= 286(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1042(MAXA= 36000) NBOND= 1057(MAXB= 36000) NTHETA= 1909(MAXT= 36000) NGRP= 70(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1690(MAXA= 36000) NBOND= 1489(MAXB= 36000) NTHETA= 2125(MAXT= 36000) NGRP= 286(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1042(MAXA= 36000) NBOND= 1057(MAXB= 36000) NTHETA= 1909(MAXT= 36000) NGRP= 70(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1690(MAXA= 36000) NBOND= 1489(MAXB= 36000) NTHETA= 2125(MAXT= 36000) NGRP= 286(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1042(MAXA= 36000) NBOND= 1057(MAXB= 36000) NTHETA= 1909(MAXT= 36000) NGRP= 70(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1690(MAXA= 36000) NBOND= 1489(MAXB= 36000) NTHETA= 2125(MAXT= 36000) NGRP= 286(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1051(MAXA= 36000) NBOND= 1063(MAXB= 36000) NTHETA= 1912(MAXT= 36000) NGRP= 73(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1699(MAXA= 36000) NBOND= 1495(MAXB= 36000) NTHETA= 2128(MAXT= 36000) NGRP= 289(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1147(MAXA= 36000) NBOND= 1127(MAXB= 36000) NTHETA= 1944(MAXT= 36000) NGRP= 105(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1795(MAXA= 36000) NBOND= 1559(MAXB= 36000) NTHETA= 2160(MAXT= 36000) NGRP= 321(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1150(MAXA= 36000) NBOND= 1129(MAXB= 36000) NTHETA= 1945(MAXT= 36000) NGRP= 106(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1798(MAXA= 36000) NBOND= 1561(MAXB= 36000) NTHETA= 2161(MAXT= 36000) NGRP= 322(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1165(MAXA= 36000) NBOND= 1139(MAXB= 36000) NTHETA= 1950(MAXT= 36000) NGRP= 111(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1813(MAXA= 36000) NBOND= 1571(MAXB= 36000) NTHETA= 2166(MAXT= 36000) NGRP= 327(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1339(MAXA= 36000) NBOND= 1255(MAXB= 36000) NTHETA= 2008(MAXT= 36000) NGRP= 169(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1987(MAXA= 36000) NBOND= 1687(MAXB= 36000) NTHETA= 2224(MAXT= 36000) NGRP= 385(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1360(MAXA= 36000) NBOND= 1269(MAXB= 36000) NTHETA= 2015(MAXT= 36000) NGRP= 176(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2008(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 2231(MAXT= 36000) NGRP= 392(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1384(MAXA= 36000) NBOND= 1285(MAXB= 36000) NTHETA= 2023(MAXT= 36000) NGRP= 184(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2032(MAXA= 36000) NBOND= 1717(MAXB= 36000) NTHETA= 2239(MAXT= 36000) NGRP= 400(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1432(MAXA= 36000) NBOND= 1317(MAXB= 36000) NTHETA= 2039(MAXT= 36000) NGRP= 200(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2080(MAXA= 36000) NBOND= 1749(MAXB= 36000) NTHETA= 2255(MAXT= 36000) NGRP= 416(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1432(MAXA= 36000) NBOND= 1317(MAXB= 36000) NTHETA= 2039(MAXT= 36000) NGRP= 200(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2080(MAXA= 36000) NBOND= 1749(MAXB= 36000) NTHETA= 2255(MAXT= 36000) NGRP= 416(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1477(MAXA= 36000) NBOND= 1347(MAXB= 36000) NTHETA= 2054(MAXT= 36000) NGRP= 215(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2125(MAXA= 36000) NBOND= 1779(MAXB= 36000) NTHETA= 2270(MAXT= 36000) NGRP= 431(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1705(MAXA= 36000) NBOND= 1499(MAXB= 36000) NTHETA= 2130(MAXT= 36000) NGRP= 291(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2353(MAXA= 36000) NBOND= 1931(MAXB= 36000) NTHETA= 2346(MAXT= 36000) NGRP= 507(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1816(MAXA= 36000) NBOND= 1573(MAXB= 36000) NTHETA= 2167(MAXT= 36000) NGRP= 328(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2464(MAXA= 36000) NBOND= 2005(MAXB= 36000) NTHETA= 2383(MAXT= 36000) NGRP= 544(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1852(MAXA= 36000) NBOND= 1597(MAXB= 36000) NTHETA= 2179(MAXT= 36000) NGRP= 340(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2500(MAXA= 36000) NBOND= 2029(MAXB= 36000) NTHETA= 2395(MAXT= 36000) NGRP= 556(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2035(MAXA= 36000) NBOND= 1719(MAXB= 36000) NTHETA= 2240(MAXT= 36000) NGRP= 401(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2683(MAXA= 36000) NBOND= 2151(MAXB= 36000) NTHETA= 2456(MAXT= 36000) NGRP= 617(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2119(MAXA= 36000) NBOND= 1775(MAXB= 36000) NTHETA= 2268(MAXT= 36000) NGRP= 429(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2767(MAXA= 36000) NBOND= 2207(MAXB= 36000) NTHETA= 2484(MAXT= 36000) NGRP= 645(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2260(MAXA= 36000) NBOND= 1869(MAXB= 36000) NTHETA= 2315(MAXT= 36000) NGRP= 476(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2908(MAXA= 36000) NBOND= 2301(MAXB= 36000) NTHETA= 2531(MAXT= 36000) NGRP= 692(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2434(MAXA= 36000) NBOND= 1985(MAXB= 36000) NTHETA= 2373(MAXT= 36000) NGRP= 534(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3082(MAXA= 36000) NBOND= 2417(MAXB= 36000) NTHETA= 2589(MAXT= 36000) NGRP= 750(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2437(MAXA= 36000) NBOND= 1987(MAXB= 36000) NTHETA= 2374(MAXT= 36000) NGRP= 535(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3085(MAXA= 36000) NBOND= 2419(MAXB= 36000) NTHETA= 2590(MAXT= 36000) NGRP= 751(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2647(MAXA= 36000) NBOND= 2127(MAXB= 36000) NTHETA= 2444(MAXT= 36000) NGRP= 605(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3295(MAXA= 36000) NBOND= 2559(MAXB= 36000) NTHETA= 2660(MAXT= 36000) NGRP= 821(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2779(MAXA= 36000) NBOND= 2215(MAXB= 36000) NTHETA= 2488(MAXT= 36000) NGRP= 649(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3427(MAXA= 36000) NBOND= 2647(MAXB= 36000) NTHETA= 2704(MAXT= 36000) NGRP= 865(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2911(MAXA= 36000) NBOND= 2303(MAXB= 36000) NTHETA= 2532(MAXT= 36000) NGRP= 693(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3559(MAXA= 36000) NBOND= 2735(MAXB= 36000) NTHETA= 2748(MAXT= 36000) NGRP= 909(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2989(MAXA= 36000) NBOND= 2355(MAXB= 36000) NTHETA= 2558(MAXT= 36000) NGRP= 719(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3637(MAXA= 36000) NBOND= 2787(MAXB= 36000) NTHETA= 2774(MAXT= 36000) NGRP= 935(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3151(MAXA= 36000) NBOND= 2463(MAXB= 36000) NTHETA= 2612(MAXT= 36000) NGRP= 773(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3799(MAXA= 36000) NBOND= 2895(MAXB= 36000) NTHETA= 2828(MAXT= 36000) NGRP= 989(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3160(MAXA= 36000) NBOND= 2469(MAXB= 36000) NTHETA= 2615(MAXT= 36000) NGRP= 776(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3808(MAXA= 36000) NBOND= 2901(MAXB= 36000) NTHETA= 2831(MAXT= 36000) NGRP= 992(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3310(MAXA= 36000) NBOND= 2569(MAXB= 36000) NTHETA= 2665(MAXT= 36000) NGRP= 826(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3958(MAXA= 36000) NBOND= 3001(MAXB= 36000) NTHETA= 2881(MAXT= 36000) NGRP= 1042(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3409(MAXA= 36000) NBOND= 2635(MAXB= 36000) NTHETA= 2698(MAXT= 36000) NGRP= 859(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4057(MAXA= 36000) NBOND= 3067(MAXB= 36000) NTHETA= 2914(MAXT= 36000) NGRP= 1075(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3409(MAXA= 36000) NBOND= 2635(MAXB= 36000) NTHETA= 2698(MAXT= 36000) NGRP= 859(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4057(MAXA= 36000) NBOND= 3067(MAXB= 36000) NTHETA= 2914(MAXT= 36000) NGRP= 1075(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3586(MAXA= 36000) NBOND= 2753(MAXB= 36000) NTHETA= 2757(MAXT= 36000) NGRP= 918(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4234(MAXA= 36000) NBOND= 3185(MAXB= 36000) NTHETA= 2973(MAXT= 36000) NGRP= 1134(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3784(MAXA= 36000) NBOND= 2885(MAXB= 36000) NTHETA= 2823(MAXT= 36000) NGRP= 984(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4432(MAXA= 36000) NBOND= 3317(MAXB= 36000) NTHETA= 3039(MAXT= 36000) NGRP= 1200(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3793(MAXA= 36000) NBOND= 2891(MAXB= 36000) NTHETA= 2826(MAXT= 36000) NGRP= 987(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4441(MAXA= 36000) NBOND= 3323(MAXB= 36000) NTHETA= 3042(MAXT= 36000) NGRP= 1203(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3793(MAXA= 36000) NBOND= 2891(MAXB= 36000) NTHETA= 2826(MAXT= 36000) NGRP= 987(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4441(MAXA= 36000) NBOND= 3323(MAXB= 36000) NTHETA= 3042(MAXT= 36000) NGRP= 1203(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3808(MAXA= 36000) NBOND= 2901(MAXB= 36000) NTHETA= 2831(MAXT= 36000) NGRP= 992(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4456(MAXA= 36000) NBOND= 3333(MAXB= 36000) NTHETA= 3047(MAXT= 36000) NGRP= 1208(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3808(MAXA= 36000) NBOND= 2901(MAXB= 36000) NTHETA= 2831(MAXT= 36000) NGRP= 992(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4456(MAXA= 36000) NBOND= 3333(MAXB= 36000) NTHETA= 3047(MAXT= 36000) NGRP= 1208(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3994(MAXA= 36000) NBOND= 3025(MAXB= 36000) NTHETA= 2893(MAXT= 36000) NGRP= 1054(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4642(MAXA= 36000) NBOND= 3457(MAXB= 36000) NTHETA= 3109(MAXT= 36000) NGRP= 1270(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4081(MAXA= 36000) NBOND= 3083(MAXB= 36000) NTHETA= 2922(MAXT= 36000) NGRP= 1083(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4729(MAXA= 36000) NBOND= 3515(MAXB= 36000) NTHETA= 3138(MAXT= 36000) NGRP= 1299(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4081(MAXA= 36000) NBOND= 3083(MAXB= 36000) NTHETA= 2922(MAXT= 36000) NGRP= 1083(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4729(MAXA= 36000) NBOND= 3515(MAXB= 36000) NTHETA= 3138(MAXT= 36000) NGRP= 1299(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4228(MAXA= 36000) NBOND= 3181(MAXB= 36000) NTHETA= 2971(MAXT= 36000) NGRP= 1132(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4876(MAXA= 36000) NBOND= 3613(MAXB= 36000) NTHETA= 3187(MAXT= 36000) NGRP= 1348(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4273(MAXA= 36000) NBOND= 3211(MAXB= 36000) NTHETA= 2986(MAXT= 36000) NGRP= 1147(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4921(MAXA= 36000) NBOND= 3643(MAXB= 36000) NTHETA= 3202(MAXT= 36000) NGRP= 1363(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4273(MAXA= 36000) NBOND= 3211(MAXB= 36000) NTHETA= 2986(MAXT= 36000) NGRP= 1147(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4921(MAXA= 36000) NBOND= 3643(MAXB= 36000) NTHETA= 3202(MAXT= 36000) NGRP= 1363(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4273(MAXA= 36000) NBOND= 3211(MAXB= 36000) NTHETA= 2986(MAXT= 36000) NGRP= 1147(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4921(MAXA= 36000) NBOND= 3643(MAXB= 36000) NTHETA= 3202(MAXT= 36000) NGRP= 1363(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4273(MAXA= 36000) NBOND= 3211(MAXB= 36000) NTHETA= 2986(MAXT= 36000) NGRP= 1147(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4921(MAXA= 36000) NBOND= 3643(MAXB= 36000) NTHETA= 3202(MAXT= 36000) NGRP= 1363(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4273(MAXA= 36000) NBOND= 3211(MAXB= 36000) NTHETA= 2986(MAXT= 36000) NGRP= 1147(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4921(MAXA= 36000) NBOND= 3643(MAXB= 36000) NTHETA= 3202(MAXT= 36000) NGRP= 1363(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4285(MAXA= 36000) NBOND= 3219(MAXB= 36000) NTHETA= 2990(MAXT= 36000) NGRP= 1151(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4933(MAXA= 36000) NBOND= 3651(MAXB= 36000) NTHETA= 3206(MAXT= 36000) NGRP= 1367(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4285(MAXA= 36000) NBOND= 3219(MAXB= 36000) NTHETA= 2990(MAXT= 36000) NGRP= 1151(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4933(MAXA= 36000) NBOND= 3651(MAXB= 36000) NTHETA= 3206(MAXT= 36000) NGRP= 1367(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4285(MAXA= 36000) NBOND= 3219(MAXB= 36000) NTHETA= 2990(MAXT= 36000) NGRP= 1151(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4933(MAXA= 36000) NBOND= 3651(MAXB= 36000) NTHETA= 3206(MAXT= 36000) NGRP= 1367(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4288(MAXA= 36000) NBOND= 3221(MAXB= 36000) NTHETA= 2991(MAXT= 36000) NGRP= 1152(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4936(MAXA= 36000) NBOND= 3653(MAXB= 36000) NTHETA= 3207(MAXT= 36000) NGRP= 1368(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4288(MAXA= 36000) NBOND= 3221(MAXB= 36000) NTHETA= 2991(MAXT= 36000) NGRP= 1152(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4936(MAXA= 36000) NBOND= 3653(MAXB= 36000) NTHETA= 3207(MAXT= 36000) NGRP= 1368(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4288(MAXA= 36000) NBOND= 3221(MAXB= 36000) NTHETA= 2991(MAXT= 36000) NGRP= 1152(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4936(MAXA= 36000) NBOND= 3653(MAXB= 36000) NTHETA= 3207(MAXT= 36000) NGRP= 1368(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4288(MAXA= 36000) NBOND= 3221(MAXB= 36000) NTHETA= 2991(MAXT= 36000) NGRP= 1152(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4936(MAXA= 36000) NBOND= 3653(MAXB= 36000) NTHETA= 3207(MAXT= 36000) NGRP= 1368(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4288(MAXA= 36000) NBOND= 3221(MAXB= 36000) NTHETA= 2991(MAXT= 36000) NGRP= 1152(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4936(MAXA= 36000) NBOND= 3653(MAXB= 36000) NTHETA= 3207(MAXT= 36000) NGRP= 1368(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4288(MAXA= 36000) NBOND= 3221(MAXB= 36000) NTHETA= 2991(MAXT= 36000) NGRP= 1152(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) VECTOR: minimum of selected elements = 1043.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 4288(MAXA= 36000) NBOND= 3221(MAXB= 36000) NTHETA= 2991(MAXT= 36000) NGRP= 1152(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1042 atoms have been selected out of 4288 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/bc019267/9valid/c108a/input/1xxx_noe.tbl opened. NOE>! Converted from 1xxx.noe (AQUA version 3.2) NOE> NOE>assign (resid 26 and name HA ) (resid 26 and name HB ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 39 and name HA ) (resid 39 and name HB1 ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 39 and name HA ) (resid 39 and name HB2 ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 49 and name HA ) (resid 49 and name HB ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 29 and name HA ) (resid 29 and name HB ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 38 and name HA ) (resid 38 and name HB1 ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 23 and name HN ) (resid 23 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 23 and name HN ) (resid 23 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 19 and name HB1 ) (resid 20 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 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 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 31 and name HB1 ) (resid 32 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 28 and name HA ) (resid 31 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 28 and name HA ) (resid 31 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 31 and name HB2 ) (resid 32 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 31 and name HA ) (resid 34 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 41 and name HA ) (resid 44 and name HB1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 44 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 44 and name HN ) (resid 44 and name HB1 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 44 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 15 and name HB2 ) (resid 16 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 10 and name HN ) (resid 10 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 10 and name HB1 ) (resid 14 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 10 and name HB2 ) (resid 14 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 44 and name HA ) (resid 47 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 47 and name HA ) (resid 47 and name HB2 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 47 and name HN ) (resid 47 and name HB2 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 10 and name HB2 ) (resid 14 and name HA2 ) 0.000 0.000 5.920 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 10 and name HB1 ) (resid 14 and name HA2 ) 0.000 0.000 5.920 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 7 and name HN ) (resid 7 and name HB2 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 19 and name HB2 ) (resid 20 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 3 and name HA ) (resid 3 and name HB2 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 3 and name HA ) (resid 3 and name HB1 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 3 and name HN ) (resid 3 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 27 and name HN ) (resid 30 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 39 and name HB1 ) (resid 40 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 39 and name HN ) (resid 39 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 49 and name HB ) (resid 50 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 33 and name HA ) (resid 33 and name HB ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 28 and name HB2 ) (resid 29 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 28 and name HB1 ) (resid 29 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 28 and name HA ) (resid 32 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 32 and name HA ) (resid 35 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 21 and name HB3 ) (resid 22 and name HN ) 0.000 0.000 4.140 SELRPN: 0 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 21 and name HN ) (resid 21 and name HB3 ) 0.000 0.000 3.520 %NOE-ERR: problem at 48 -999.000 -999.000 -999.000 -999.000 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 0 atoms have been selected out of 4288 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 21 and name HN ) (resid 21 and name HB2 ) 0.000 0.000 3.520 %NOE-ERR: problem at 49 -999.000 -999.000 -999.000 -999.000 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 40 and name HN ) (resid 40 and name HB2 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 29 and name HB ) (resid 30 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 22 and name HA ) (resid 23 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 9 and name HB2 ) (resid 10 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 33 and name HN ) (resid 33 and name HB ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 44 and name HA ) (resid 47 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 31 and name HA ) (resid 34 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 31 and name HA ) (resid 34 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 18 and name HB2 ) (resid 21 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 18 and name HB1 ) (resid 21 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 30 and name HN ) (resid 30 and name HB2 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 30 and name HN ) (resid 30 and name HB1 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 24 and name HN ) (resid 24 and name HB2 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 38 and name HN ) (resid 38 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 38 and name HN ) (resid 38 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 38 and name HA ) (resid 38 and name HB2 ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 2.520 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 43 and name HN ) (resid 43 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 43 and name HB1 ) (resid 44 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 21 and name HB3 ) (resid 23 and name HN ) 0.000 0.000 4.350 SELRPN: 0 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 21 and name HB2 ) (resid 23 and name HN ) 0.000 0.000 4.350 %NOE-ERR: problem at 72 -999.000 -999.000 -999.000 -999.000 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 47 and name HA ) (resid 47 and name HB1 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 2.400 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 2 and name HB2 ) (resid 3 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 10 and name HB1 ) (resid 14 and name HA1 ) 0.000 0.000 5.920 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 66 and name HN ) (resid 66 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 40 and name HN ) (resid 40 and name HB1 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 40 and name HB1 ) (resid 41 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 12 and name HA1 ) (resid 26 and name HA ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 40 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 42 and name HA ) (resid 45 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 57 and name HA ) (resid 58 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 33 and name HA ) (resid 36 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 66 and name HB1 ) (resid 67 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 67 and name HN ) (resid 67 and name HB ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 30 and name HA ) (resid 33 and name HB ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 12 and name HA2 ) (resid 26 and name HA ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 40 and name HA ) (resid 43 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 40 and name HA ) (resid 43 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 41 and name HA ) (resid 44 and name HB2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 19 and name HA ) (resid 22 and name HA ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 41 and name HA ) (resid 41 and name HG1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 46 and name HA ) (resid 46 and name HG1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 44 and name HA ) (resid 44 and name HG ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 17 and name HB2 ) (resid 17 and name HD1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 19 and name HB2 ) (resid 19 and name HG ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 36 and name HA ) (resid 36 and name HG1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 19 and name HA ) (resid 19 and name HG ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 15 and name HA ) (resid 15 and name HG ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 31 and name HA ) (resid 31 and name HG ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 32 and name HA ) (resid 32 and name HG2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 41 and name HA ) (resid 41 and name HG2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 32 and name HA ) (resid 32 and name HG1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 42 and name HA ) (resid 42 and name HG2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 45 and name HA ) (resid 45 and name HG2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 19 and name HB1 ) (resid 19 and name HG ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 17 and name HB1 ) (resid 17 and name HD1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 17 and name HB1 ) (resid 17 and name HD2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 17 and name HB2 ) (resid 17 and name HD2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 43 and name HA ) (resid 43 and name HD1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 35 and name HA ) (resid 40 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 21 and name HB2 ) (resid 23 and name HB2 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 23 and name HB1 ) (resid 25 and name HE# ) 0.000 0.000 6.230 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 26 and name HG11 ) (resid 30 and name HB1 ) 0.000 0.000 7.030 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 26 and name HG11 ) (resid 30 and name HD22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 26 and name HN ) (resid 26 and name HG11 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 26 and name HG12 ) (resid 27 and name HN ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 26 and name HG12 ) (resid 30 and name HD21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 26 and name HG11 ) (resid 30 and name HD21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 26 and name HG11 ) (resid 27 and name HN ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 36 and name HA ) (resid 36 and name HG2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 36 and name HN ) (resid 36 and name HG2 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 36 and name HN ) (resid 36 and name HG1 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 19 and name HN ) (resid 19 and name HG ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 10 and name HB1 ) (resid 11 and name HD1 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 7 and name HB2 ) (resid 10 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 10 and name HB2 ) (resid 11 and name HD1 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 7 and name HB2 ) (resid 10 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 7 and name HB1 ) (resid 10 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 7 and name HB1 ) (resid 10 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 7 and name HB2 ) (resid 8 and name HD2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 7 and name HB1 ) (resid 8 and name HD2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 1 and name HB2 ) (resid 2 and name HD1 ) 0.000 0.000 6.410 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 1 and name HB1 ) (resid 2 and name HD1 ) 0.000 0.000 6.410 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 11 and name HG1 ) (resid 24 and name HB2 ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 11 and name HB2 ) (resid 24 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 11 and name HG1 ) (resid 24 and name HB1 ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 11 and name HB1 ) (resid 24 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 11 and name HB1 ) (resid 24 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 11 and name HD1 ) (resid 24 and name HB1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 21 and name HB2 ) (resid 34 and name HE1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 39 and name HB1 ) (resid 42 and name HB1 ) 0.000 0.000 6.570 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 39 and name HB2 ) (resid 42 and name HB1 ) 0.000 0.000 6.570 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 17 and name HB1 ) (resid 24 and name HD# ) 0.000 0.000 5.840 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 17 and name HB2 ) (resid 24 and name HD# ) 0.000 0.000 5.840 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 17 and name HD1 ) (resid 24 and name HE# ) 0.000 0.000 5.740 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 16 and name HB1 ) (resid 31 and name HG ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 16 and name HA ) (resid 31 and name HG ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 31 and name HG ) (resid 32 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 17 and name HN ) (resid 31 and name HG ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 17 and name HG1 ) (resid 18 and name HN ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 23 and name HG1 ) (resid 24 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 41 and name HN ) (resid 41 and name HG1 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 41 and name HG1 ) (resid 42 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 41 and name HG2 ) (resid 42 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 25 and name HE# ) (resid 34 and name HB1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 25 and name HE# ) (resid 34 and name HB2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 40 and name HD2 ) (resid 41 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 28 and name HA ) (resid 31 and name HG ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 16 and name HE1 ) (resid 28 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 16 and name HE1 ) (resid 28 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 32 and name HA ) (resid 35 and name HD# ) 0.000 0.000 6.910 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 32 and name HA ) (resid 35 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 18 and name HB2 ) (resid 21 and name HB3 ) 0.000 0.000 5.790 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 0 atoms have been selected out of 4288 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 21 and name HB2 ) (resid 23 and name HB1 ) 0.000 0.000 5.310 %NOE-ERR: problem at 167 -999.000 -999.000 -999.000 -999.000 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 21 and name HB3 ) (resid 23 and name HG2 ) 0.000 0.000 6.600 SELRPN: 0 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 21 and name HB3 ) (resid 23 and name HB1 ) 0.000 0.000 5.310 %NOE-ERR: problem at 169 -999.000 -999.000 -999.000 -999.000 SELRPN: 0 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 21 and name HB3 ) (resid 23 and name HB2 ) 0.000 0.000 5.310 %NOE-ERR: problem at 170 -999.000 -999.000 -999.000 -999.000 SELRPN: 0 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 43 and name HN ) (resid 43 and name HG1 ) 0.000 0.000 5.280 %NOE-ERR: problem at 171 -999.000 -999.000 -999.000 -999.000 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 10 and name HB2 ) (resid 11 and name HD2 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 10 and name HN ) (resid 11 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 10 and name HB1 ) (resid 11 and name HD2 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 14 and name HA1 ) (resid 24 and name HD# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 19 and name HG ) (resid 20 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 16 and name HD2 ) (resid 27 and name HA ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 43 and name HN ) (resid 43 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 43 and name HN ) (resid 43 and name HG2 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 45 and name HN ) (resid 45 and name HG1 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 46 and name HA ) (resid 46 and name HG2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 18 and name HB2 ) (resid 21 and name HB2 ) 0.000 0.000 5.790 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 18 and name HB2 ) (resid 31 and name HG ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 18 and name HB1 ) (resid 31 and name HG ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 18 and name HB2 ) (resid 23 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 18 and name HB1 ) (resid 34 and name HD2 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 18 and name HB1 ) (resid 25 and name HE# ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 18 and name HB2 ) (resid 35 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 23 and name HG2 ) (resid 24 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 7 and name HA ) (resid 8 and name HD2 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 7 and name HA ) (resid 8 and name HD1 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 35 and name HA ) (resid 40 and name HD2 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 21 and name HB2 ) (resid 23 and name HG2 ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 16 and name HB2 ) (resid 31 and name HG ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 43 and name HA ) (resid 43 and name HD2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 26 and name HG12 ) (resid 30 and name HB1 ) 0.000 0.000 7.030 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 11 and name HB2 ) (resid 24 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 11 and name HD1 ) (resid 24 and name HB2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 12 and name HA2 ) (resid 16 and name HD2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 45 and name HN ) (resid 45 and name HG2 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 45 and name HA ) (resid 45 and name HG1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 10 and name HN ) (resid 10 and name HG ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 33 and name HA ) (resid 36 and name HG1 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 33 and name HA ) (resid 36 and name HG2 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 35 and name HA ) (resid 40 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 28 and name HG ) (resid 29 and name HA ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 40 and name HD2 ) (resid 41 and name HG1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 42 and name HA ) (resid 42 and name HG1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 16 and name HB2 ) (resid 31 and name HB2 ) 0.000 0.000 7.060 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 16 and name HB2 ) (resid 31 and name HB1 ) 0.000 0.000 7.060 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 26 and name HA ) (resid 26 and name HD1# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 33 and name HA ) (resid 33 and name HG2# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 31 and name HA ) (resid 31 and name HD1# ) 0.000 0.000 4.110 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 44 and name HA ) (resid 44 and name HD1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 19 and name HA ) (resid 19 and name HD1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 44 and name HA ) (resid 44 and name HD2# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 31 and name HA ) (resid 31 and name HD2# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 15 and name HA ) (resid 15 and name HD1# ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 19 and name HA ) (resid 19 and name HD2# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 4 and name HB# ) (resid 5 and name HN ) 0.000 0.000 4.200 SELRPN: 3 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 11 and name HB1 ) (resid 26 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 26 and name HG2# ) (resid 30 and name HD22 ) 0.000 0.000 5.750 SELRPN: 3 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 26 and name HG2# ) (resid 27 and name HN ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 26 and name HG2# ) (resid 30 and name HD21 ) 0.000 0.000 5.750 SELRPN: 3 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 26 and name HN ) (resid 26 and name HG2# ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 28 and name HA ) (resid 31 and name HD1# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 43 and name HD2 ) (resid 47 and name HD2# ) 0.000 0.000 9.020 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 43 and name HD1 ) (resid 47 and name HD2# ) 0.000 0.000 9.020 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 1 and name HB1 ) (resid 4 and name HB# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 25 and name HB2 ) (resid 31 and name HD1# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 18 and name HA ) (resid 31 and name HD1# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 31 and name HD1# ) (resid 34 and name HN ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 31 and name HD1# ) (resid 32 and name HN ) 0.000 0.000 6.470 SELRPN: 3 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 18 and name HN ) (resid 31 and name HD1# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 7 and name HB2 ) (resid 10 and name HD2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 10 and name HD2# ) (resid 11 and name HD1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 10 and name HD2# ) (resid 14 and name HA1 ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 10 and name HD2# ) (resid 11 and name HD2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 10 and name HD2# ) (resid 14 and name HA2 ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 10 and name HA ) (resid 10 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 10 and name HN ) (resid 10 and name HD2# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 10 and name HD2# ) (resid 24 and name HD# ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 10 and name HD1# ) (resid 11 and name HD2 ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 44 and name HN ) (resid 44 and name HD2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 17 and name HD1 ) (resid 19 and name HD2# ) 0.000 0.000 8.210 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 17 and name HD2 ) (resid 19 and name HD2# ) 0.000 0.000 8.210 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 26 and name HD1# ) (resid 27 and name HN ) 0.000 0.000 6.400 SELRPN: 3 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 26 and name HN ) (resid 26 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 44 and name HN ) (resid 44 and name HD1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 44 and name HD1# ) (resid 45 and name HN ) 0.000 0.000 6.370 SELRPN: 3 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 18 and name HB2 ) (resid 31 and name HD1# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 18 and name HB1 ) (resid 31 and name HD1# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 40 and name HE1 ) (resid 44 and name HD2# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 20 and name HB# ) (resid 40 and name HE1 ) 0.000 0.000 3.680 SELRPN: 3 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 1 and name HB2 ) (resid 4 and name HB# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 54 and name HA ) (resid 57 and name HB# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 15 and name HA ) (resid 15 and name HD2# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 6 and name HD# ) (resid 15 and name HD2# ) 0.000 0.000 8.650 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 6 and name HE# ) (resid 15 and name HD1# ) 0.000 0.000 7.810 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 7 and name HB1 ) (resid 10 and name HD2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 31 and name HD1# ) (resid 35 and name HE# ) 0.000 0.000 6.850 SELRPN: 3 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 11 and name HB2 ) (resid 26 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 25 and name HA ) (resid 26 and name HG2# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 11 and name HA ) (resid 26 and name HG2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 26 and name HD1# ) (resid 27 and name HA ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 26 and name HG2# ) (resid 27 and name HA ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 19 and name HA ) (resid 22 and name HB# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 25 and name HB1 ) (resid 31 and name HD1# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 15 and name HD2# ) (resid 16 and name HN ) 0.000 0.000 6.220 SELRPN: 3 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 10 and name HA ) (resid 10 and name HD1# ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 10 and name HD1# ) (resid 11 and name HD1 ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 10 and name HD1# ) (resid 24 and name HE# ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 10 and name HD1# ) (resid 24 and name HD# ) 0.000 0.000 8.670 SELRPN: 3 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 28 and name HA ) (resid 31 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 66 and name HA ) (resid 67 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 3 and name HN ) (resid 4 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 3 and name HA ) (resid 4 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 4 and name HN ) (resid 5 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 60 and name HN ) (resid 60 and name HA ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 60 and name HN ) (resid 61 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 53 and name HA ) (resid 54 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 53 and name HN ) (resid 54 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 66 and name HN ) (resid 66 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 1 and name HN ) (resid 1 and name HB2 ) 0.000 0.000 3.140 SELRPN: 0 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 58 and name HN ) (resid 59 and name HN ) 0.000 0.000 3.170 %NOE-ERR: problem at 286 -999.000 -999.000 -999.000 -999.000 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 54 and name HA ) (resid 55 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 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 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 29 and name HN ) (resid 29 and name HB ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 29 and name HN ) (resid 30 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 28 and name HN ) (resid 29 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 5 and name HN ) (resid 5 and name HA ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 5 and name HN ) (resid 5 and name HB1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 58 and name HN ) (resid 58 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 25 and name HN ) (resid 25 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 39 and name HN ) (resid 40 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 39 and name HN ) (resid 39 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 17 and name HA ) (resid 25 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 24 and name HA ) (resid 25 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 25 and name HN ) (resid 25 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 2 and name HB1 ) (resid 3 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 3 and name HN ) (resid 3 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 64 and name HN ) (resid 65 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 61 and name HN ) (resid 62 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 61 and name HA ) (resid 62 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 18 and name HA ) (resid 19 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 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 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 37 and name HA ) (resid 38 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 38 and name HN ) (resid 39 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 30 and name HN ) (resid 31 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 15 and name HA ) (resid 16 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 15 and name HB1 ) (resid 16 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 20 and name HN ) (resid 21 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 21 and name HN ) (resid 22 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 26 and name HN ) (resid 26 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 25 and name HA ) (resid 26 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 25 and name HB1 ) (resid 26 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 26 and name HN ) (resid 27 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 25 and name HB2 ) (resid 26 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 22 and name HN ) (resid 22 and name HA ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 21 and name HA ) (resid 22 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 34 and name HN ) (resid 34 and name HB1 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 34 and name HN ) (resid 34 and name HB2 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 33 and name HB ) (resid 34 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 34 and name HN ) (resid 35 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 33 and name HA ) (resid 34 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 6 and name HA ) (resid 7 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 7 and name HN ) (resid 7 and name HB1 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 7 and name HN ) (resid 13 and name HA1 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 39 and name HB2 ) (resid 40 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 47 and name HN ) (resid 47 and name HB1 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 49 and name HN ) (resid 49 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 31 and name HN ) (resid 32 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 32 and name HN ) (resid 33 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 30 and name HA ) (resid 32 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 44 and name HN ) (resid 45 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 44 and name HN ) (resid 44 and name HB2 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 41 and name HA ) (resid 44 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 15 and name HN ) (resid 16 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 15 and name HN ) (resid 15 and name HB1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 15 and name HN ) (resid 15 and name HB2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 14 and name HN ) (resid 15 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 40 and name HB2 ) (resid 41 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 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 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 37 and name HN ) (resid 38 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 36 and name HN ) (resid 37 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 35 and name HA ) (resid 36 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 34 and name HN ) (resid 36 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 47 and name HB1 ) (resid 48 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 47 and name HA ) (resid 48 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 46 and name HA ) (resid 48 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 47 and name HB2 ) (resid 48 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 27 and name HA ) (resid 28 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 12 and name HN ) (resid 13 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 11 and name HA ) (resid 13 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 11 and name HA ) (resid 12 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 28 and name HA ) (resid 31 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 30 and name HB1 ) (resid 31 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 30 and name HB2 ) (resid 31 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 16 and name HA ) (resid 17 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 17 and name HA ) (resid 18 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 18 and name HN ) (resid 18 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 18 and name HN ) (resid 18 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 18 and name HN ) (resid 23 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 43 and name HN ) (resid 43 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 9 and name HN ) (resid 10 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 10 and name HN ) (resid 10 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 9 and name HB1 ) (resid 10 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 8 and name HA ) (resid 10 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 19 and name HN ) (resid 20 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 20 and name HN ) (resid 22 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 18 and name HA ) (resid 20 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 24 and name HN ) (resid 24 and name HB1 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 23 and name HB2 ) (resid 24 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 42 and name HN ) (resid 43 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 39 and name HA ) (resid 42 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 9 and name HN ) (resid 9 and name HB1 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 9 and name HN ) (resid 9 and name HB2 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 13 and name HN ) (resid 14 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 11 and name HA ) (resid 14 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 25 and name HB1 ) (resid 27 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 25 and name HB2 ) (resid 27 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 26 and name HB ) (resid 27 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 25 and name HA ) (resid 27 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 50 and name HN ) (resid 50 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 49 and name HN ) (resid 50 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 50 and name HN ) (resid 50 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 5 and name HB1 ) (resid 6 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 5 and name HB2 ) (resid 6 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 55 and name HA ) (resid 56 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 16 and name HN ) (resid 17 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 33 and name HN ) (resid 34 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 45 and name HN ) (resid 46 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 41 and name HN ) (resid 42 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 22 and name HN ) (resid 23 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 44 and name HA ) (resid 47 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 66 and name HB2 ) (resid 67 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 43 and name HB2 ) (resid 44 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 27 and name HN ) (resid 30 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 23 and name HB1 ) (resid 24 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 5 and name HN ) (resid 5 and name HB2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 38 and name HA ) (resid 41 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 1 and name HN ) (resid 1 and name HB1 ) 0.000 0.000 3.140 SELRPN: 0 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 43 and name HN ) (resid 44 and name HN ) 0.000 0.000 3.420 %NOE-ERR: problem at 417 -999.000 -999.000 -999.000 -999.000 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 7 and name HN ) (resid 13 and name HA2 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 35 and name HN ) (resid 36 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 25 and name HN ) (resid 25 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 30 and name HN ) (resid 30 and name HD22 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 15 and name HG ) (resid 16 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 26 and name HN ) (resid 26 and name HG12 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 6 and name HD# ) (resid 7 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 46 and name HN ) (resid 46 and name HG1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 46 and name HN ) (resid 46 and name HG2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 44 and name HG ) (resid 45 and name HN ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 32 and name HN ) (resid 32 and name HG2 ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 32 and name HN ) (resid 32 and name HG1 ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 32 and name HN ) (resid 35 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 32 and name HN ) (resid 35 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 44 and name HN ) (resid 44 and name HG ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 15 and name HN ) (resid 15 and name HG ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 41 and name HN ) (resid 41 and name HG2 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 23 and name HN ) (resid 23 and name HG1 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 23 and name HN ) (resid 23 and name HG2 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 18 and name HB1 ) (resid 23 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 31 and name HN ) (resid 31 and name HG ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 17 and name HN ) (resid 24 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 18 and name HN ) (resid 25 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 17 and name HG2 ) (resid 18 and name HN ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 18 and name HN ) (resid 25 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 43 and name HN ) (resid 43 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 10 and name HN ) (resid 11 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 42 and name HN ) (resid 42 and name HG1 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 42 and name HN ) (resid 42 and name HG2 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 8 and name HD2 ) (resid 9 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 8 and name HG2 ) (resid 9 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 8 and name HD1 ) (resid 9 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 32 and name HG2 ) (resid 33 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 14 and name HN ) (resid 24 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 25 and name HD# ) (resid 27 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 25 and name HD# ) (resid 26 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 32 and name HG1 ) (resid 33 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 30 and name HN ) (resid 30 and name HD21 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 29 and name HB ) (resid 30 and name HD21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 29 and name HB ) (resid 30 and name HD22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 26 and name HG12 ) (resid 30 and name HD22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 8 and name HG1 ) (resid 9 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 35 and name HN ) (resid 35 and name HE# ) 0.000 0.000 7.370 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 17 and name HN ) (resid 24 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 57 and name HB# ) (resid 59 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 29 and name HG2# ) (resid 30 and name HN ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 15 and name HD1# ) (resid 16 and name HN ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 33 and name HG2# ) (resid 34 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 7 and name HN ) (resid 10 and name HD2# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 44 and name HD2# ) (resid 45 and name HN ) 0.000 0.000 6.370 SELRPN: 3 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 31 and name HD2# ) (resid 32 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 15 and name HN ) (resid 15 and name HD2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 15 and name HN ) (resid 15 and name HD1# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 31 and name HN ) (resid 31 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 31 and name HN ) (resid 31 and name HD1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 10 and name HN ) (resid 10 and name HD1# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 10 and name HD2# ) (resid 14 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 26 and name HD1# ) (resid 30 and name HD21 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 26 and name HD1# ) (resid 30 and name HD22 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 7 and name HN ) (resid 15 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 7 and name HN ) (resid 15 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 35 and name HD# ) (resid 40 and name HE1 ) 0.000 0.000 6.100 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 25 and name HZ ) (resid 34 and name HE1 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 21 and name HB3 ) (resid 34 and name HE1 ) 0.000 0.000 3.730 SELRPN: 0 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 52 and name HD# ) (resid 53 and name HN ) 0.000 0.000 6.340 %NOE-ERR: problem at 483 -999.000 -999.000 -999.000 -999.000 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 14 and name HA2 ) (resid 24 and name HD# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 10 and name HB1 ) (resid 24 and name HD# ) 0.000 0.000 6.460 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 10 and name HB2 ) (resid 24 and name HD# ) 0.000 0.000 6.460 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 25 and name HD# ) (resid 30 and name HB1 ) 0.000 0.000 5.640 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 25 and name HD# ) (resid 30 and name HB2 ) 0.000 0.000 5.640 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 25 and name HD# ) (resid 31 and name HB1 ) 0.000 0.000 6.780 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 25 and name HD# ) (resid 31 and name HB2 ) 0.000 0.000 6.780 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 25 and name HD# ) (resid 31 and name HG ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 25 and name HD# ) (resid 30 and name HN ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 4 and name HA ) (resid 6 and name HD# ) 0.000 0.000 6.570 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 4 and name HA ) (resid 6 and name HE# ) 0.000 0.000 6.260 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 18 and name HA ) (resid 35 and name HE# ) 0.000 0.000 6.570 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 35 and name HE# ) (resid 40 and name HE1 ) 0.000 0.000 5.480 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 18 and name HB1 ) (resid 35 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 31 and name HG ) (resid 35 and name HE# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 4 and name HA ) (resid 6 and name HZ ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 25 and name HE# ) (resid 31 and name HN ) 0.000 0.000 5.700 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 18 and name HB2 ) (resid 25 and name HE# ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 25 and name HE# ) (resid 31 and name HG ) 0.000 0.000 5.890 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 31 and name HG ) (resid 35 and name HD# ) 0.000 0.000 6.720 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 34 and name HD2 ) (resid 35 and name HD# ) 0.000 0.000 5.640 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 18 and name HB2 ) (resid 34 and name HD2 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 18 and name HB2 ) (resid 25 and name HZ ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 40 and name HD2 ) (resid 41 and name HG2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 14 and name HA2 ) (resid 24 and name HE# ) 0.000 0.000 5.960 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 14 and name HA1 ) (resid 24 and name HE# ) 0.000 0.000 5.960 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 17 and name HD2 ) (resid 24 and name HE# ) 0.000 0.000 5.740 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 17 and name HB2 ) (resid 24 and name HE# ) 0.000 0.000 6.270 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 17 and name HB1 ) (resid 24 and name HE# ) 0.000 0.000 6.270 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 18 and name HB1 ) (resid 25 and name HZ ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 23 and name HB2 ) (resid 25 and name HE# ) 0.000 0.000 6.230 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 16 and name HN ) (resid 16 and name HD2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 12 and name HA1 ) (resid 16 and name HD2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 31 and name HG ) (resid 35 and name HZ ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 34 and name HD2 ) (resid 35 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 17 and name HA ) (resid 25 and name HD# ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 40 and name HE1 ) (resid 44 and name HD1# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 25 and name HD# ) (resid 31 and name HD1# ) 0.000 0.000 6.260 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 6 and name HD# ) (resid 15 and name HD1# ) 0.000 0.000 7.040 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 25 and name HE# ) (resid 31 and name HD1# ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 31 and name HD1# ) (resid 35 and name HZ ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 31 and name HD1# ) (resid 34 and name HD2 ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 10 and name HD2# ) (resid 24 and name HE# ) 0.000 0.000 6.580 SELRPN: 3 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 52 and name HE# ) (resid 57 and name HB# ) 0.000 0.000 7.140 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 31 and name HD1# ) (resid 35 and name HD# ) 0.000 0.000 7.870 SELRPN: 3 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 40 and name HD2 ) (resid 44 and name HD2# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 40 and name HD2 ) (resid 44 and name HD1# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 52 and name HD# ) (resid 57 and name HB# ) 0.000 0.000 7.680 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 18 and name CB ) (resid 21 and name ZN ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 0 atoms have been selected out of 4288 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 18 and name SG ) (resid 21 and name ZN ) 0.000 0.000 2.300 %NOE-ERR: problem at 533 -999.000 -999.000 -999.000 -999.000 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 0 atoms have been selected out of 4288 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 21 and name ZN ) (resid 34 and name NE2 ) 0.000 0.000 2.000 %NOE-ERR: problem at 534 -999.000 -999.000 -999.000 -999.000 SELRPN: 0 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 21 and name ZN ) (resid 40 and name NE2 ) 0.000 0.000 2.000 %NOE-ERR: problem at 535 -999.000 -999.000 -999.000 -999.000 SELRPN: 0 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 1 and name HA ) (resid 2 and name HG# ) 0.000 0.000 5.140 %NOE-ERR: problem at 536 -999.000 -999.000 -999.000 -999.000 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 1 and name HB# ) (resid 2 and name HD# ) 0.000 0.000 5.470 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 1 and name HB2 ) (resid 2 and name HD2 ) 0.000 0.000 6.410 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 1 and name HB1 ) (resid 2 and name HD2 ) 0.000 0.000 6.410 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 1 and name HB# ) (resid 4 and name HB# ) 0.000 0.000 5.090 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 2 and name HB# ) (resid 3 and name HN ) 0.000 0.000 3.390 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 2 and name HD# ) (resid 3 and name HN ) 0.000 0.000 5.000 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 5 and name HN ) (resid 5 and name HB# ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 5 and name HN ) (resid 5 and name HG# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 5 and name HA ) (resid 5 and name HG# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 6 and name HN ) (resid 6 and name HB# ) 0.000 0.000 3.350 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 6 and name HA ) (resid 6 and name HB# ) 0.000 0.000 2.780 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 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 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 6 and name HB# ) (resid 15 and name HD1# ) 0.000 0.000 6.420 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 6 and name HB# ) (resid 15 and name HD2# ) 0.000 0.000 6.140 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 7 and name HN ) (resid 13 and name HA# ) 0.000 0.000 4.000 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 7 and name HA ) (resid 8 and name HD# ) 0.000 0.000 2.530 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 7 and name HB# ) (resid 8 and name HD# ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 7 and name HB2 ) (resid 8 and name HD1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 7 and name HB1 ) (resid 8 and name HD1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 7 and name HB# ) (resid 10 and name HN ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 7 and name HB# ) (resid 10 and name HB# ) 0.000 0.000 5.060 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 7 and name HB# ) (resid 10 and name HG ) 0.000 0.000 5.670 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 7 and name HB# ) (resid 10 and name HD2# ) 0.000 0.000 4.910 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 8 and name HB# ) (resid 9 and name HN ) 0.000 0.000 4.210 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 8 and name HG# ) (resid 9 and name HN ) 0.000 0.000 4.600 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 8 and name HD# ) (resid 9 and name HN ) 0.000 0.000 5.200 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 9 and name HN ) (resid 9 and name HB# ) 0.000 0.000 3.070 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 9 and name HB# ) (resid 10 and name HN ) 0.000 0.000 3.720 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 10 and name HN ) (resid 10 and name HB# ) 0.000 0.000 3.290 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 10 and name HN ) (resid 11 and name HD# ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 10 and name HA ) (resid 11 and name HD# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 10 and name HA ) (resid 24 and name HB# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 10 and name HB# ) (resid 10 and name HG ) 0.000 0.000 2.660 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 10 and name HB# ) (resid 11 and name HD# ) 0.000 0.000 4.120 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 10 and name HB# ) (resid 14 and name HN ) 0.000 0.000 4.190 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 10 and name HB# ) (resid 14 and name HA# ) 0.000 0.000 4.500 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 10 and name HB2 ) (resid 14 and name HA1 ) 0.000 0.000 5.920 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 10 and name HB# ) (resid 24 and name HD# ) 0.000 0.000 6.280 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 10 and name HD1# ) (resid 11 and name HD# ) 0.000 0.000 4.600 SELRPN: 3 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 10 and name HD2# ) (resid 11 and name HD# ) 0.000 0.000 6.410 SELRPN: 3 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 10 and name HD2# ) (resid 14 and name HA# ) 0.000 0.000 5.170 SELRPN: 3 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 11 and name HA ) (resid 12 and name HA# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 11 and name HB# ) (resid 12 and name HN ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 11 and name HB# ) (resid 24 and name HB# ) 0.000 0.000 5.190 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 11 and name HB# ) (resid 26 and name HG2# ) 0.000 0.000 5.900 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 11 and name HG# ) (resid 24 and name HB# ) 0.000 0.000 5.350 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 11 and name HG2 ) (resid 24 and name HB2 ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 11 and name HG2 ) (resid 24 and name HB1 ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 11 and name HD# ) (resid 24 and name HB# ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 11 and name HD2 ) (resid 24 and name HB2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 11 and name HD2 ) (resid 24 and name HB1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 12 and name HA# ) (resid 16 and name HD2 ) 0.000 0.000 2.680 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 14 and name HA# ) (resid 24 and name HD# ) 0.000 0.000 5.710 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 14 and name HA# ) (resid 24 and name HE# ) 0.000 0.000 5.830 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 16 and name HN ) (resid 16 and name HB# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 16 and name HN ) (resid 25 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 16 and name HB# ) (resid 17 and name HN ) 0.000 0.000 4.120 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 16 and name HB# ) (resid 31 and name HB# ) 0.000 0.000 5.930 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 16 and name HB1 ) (resid 31 and name HB2 ) 0.000 0.000 7.060 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 16 and name HB1 ) (resid 31 and name HB1 ) 0.000 0.000 7.060 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 16 and name HB# ) (resid 31 and name HG ) 0.000 0.000 3.930 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 16 and name HB# ) (resid 31 and name HD1# ) 0.000 0.000 7.410 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 16 and name HE1 ) (resid 28 and name HB# ) 0.000 0.000 3.150 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 17 and name HB# ) (resid 17 and name HD# ) 0.000 0.000 3.590 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 17 and name HB# ) (resid 18 and name HN ) 0.000 0.000 3.340 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 17 and name HB# ) (resid 24 and name HD# ) 0.000 0.000 5.710 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 17 and name HB# ) (resid 24 and name HE# ) 0.000 0.000 6.020 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 17 and name HD# ) (resid 19 and name HD# ) 0.000 0.000 6.570 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 6 atoms have been selected out of 4288 NOE>assign (resid 17 and name HD2 ) (resid 19 and name HD1# ) 0.000 0.000 8.210 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 17 and name HD1 ) (resid 19 and name HD1# ) 0.000 0.000 8.210 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 17 and name HD# ) (resid 24 and name HE# ) 0.000 0.000 5.580 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 18 and name HB# ) (resid 19 and name HN ) 0.000 0.000 5.140 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 18 and name HB# ) (resid 21 and name HN ) 0.000 0.000 4.190 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 18 and name HB# ) (resid 21 and name QB ) 0.000 0.000 4.730 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 0 atoms have been selected out of 4288 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 18 and name HB1 ) (resid 21 and name HB2 ) 0.000 0.000 5.790 %NOE-ERR: problem at 612 -999.000 -999.000 -999.000 -999.000 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 18 and name HB1 ) (resid 21 and name HB3 ) 0.000 0.000 5.790 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 0 atoms have been selected out of 4288 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 18 and name HB# ) (resid 22 and name HN ) 0.000 0.000 5.110 %NOE-ERR: problem at 614 -999.000 -999.000 -999.000 -999.000 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 18 and name HB# ) (resid 23 and name HN ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 18 and name HB# ) (resid 25 and name HE# ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 18 and name HB# ) (resid 25 and name HZ ) 0.000 0.000 3.930 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 18 and name HB# ) (resid 31 and name HG ) 0.000 0.000 5.150 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 18 and name HB# ) (resid 31 and name HD1# ) 0.000 0.000 5.310 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 18 and name HB# ) (resid 34 and name HD2 ) 0.000 0.000 3.120 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 18 and name HB# ) (resid 35 and name HD# ) 0.000 0.000 7.420 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 18 and name HB# ) (resid 35 and name HE# ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 19 and name HN ) (resid 19 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 6 atoms have been selected out of 4288 NOE>assign (resid 19 and name HA ) (resid 19 and name HB# ) 0.000 0.000 2.700 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 19 and name HA ) (resid 19 and name HD# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 6 atoms have been selected out of 4288 NOE>assign (resid 19 and name HD# ) (resid 20 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 19 and name HD# ) (resid 22 and name HN ) 0.000 0.000 8.000 SELRPN: 6 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 21 and name HN ) (resid 21 and name QB ) 0.000 0.000 3.310 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 0 atoms have been selected out of 4288 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 21 and name QB ) (resid 22 and name HN ) 0.000 0.000 3.980 %NOE-ERR: problem at 629 -999.000 -999.000 -999.000 -999.000 SELRPN: 0 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 21 and name QB ) (resid 23 and name HN ) 0.000 0.000 4.060 %NOE-ERR: problem at 630 -999.000 -999.000 -999.000 -999.000 SELRPN: 0 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 21 and name QB ) (resid 23 and name HB# ) 0.000 0.000 4.440 %NOE-ERR: problem at 631 -999.000 -999.000 -999.000 -999.000 SELRPN: 0 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 21 and name QB ) (resid 23 and name HG# ) 0.000 0.000 5.460 %NOE-ERR: problem at 632 -999.000 -999.000 -999.000 -999.000 SELRPN: 0 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 21 and name HB2 ) (resid 23 and name HG1 ) 0.000 0.000 6.600 %NOE-ERR: problem at 633 -999.000 -999.000 -999.000 -999.000 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 21 and name HB3 ) (resid 23 and name HG1 ) 0.000 0.000 6.600 SELRPN: 0 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 21 and name QB ) (resid 34 and name HE1 ) 0.000 0.000 3.530 %NOE-ERR: problem at 635 -999.000 -999.000 -999.000 -999.000 SELRPN: 0 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 %NOESET-ERR: error in selection - no atoms spec. NOE>assign (resid 23 and name HN ) (resid 23 and name HB# ) 0.000 0.000 3.810 %NOE-ERR: problem at 636 -999.000 -999.000 -999.000 -999.000 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 23 and name HN ) (resid 23 and name HG# ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 23 and name HN ) (resid 23 and name HD# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 23 and name HA ) (resid 23 and name HD# ) 0.000 0.000 5.790 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 23 and name HB# ) (resid 24 and name HN ) 0.000 0.000 3.510 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 23 and name HB# ) (resid 25 and name HZ ) 0.000 0.000 5.200 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 23 and name HG# ) (resid 24 and name HN ) 0.000 0.000 4.460 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 23 and name HD# ) (resid 24 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 25 and name HN ) (resid 25 and name HB# ) 0.000 0.000 3.590 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 25 and name HA ) (resid 26 and name HG1# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 3.630 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 25 and name HB# ) (resid 27 and name HN ) 0.000 0.000 3.800 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 25 and name HB# ) (resid 31 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 25 and name HB# ) (resid 31 and name HG ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 25 and name HB# ) (resid 31 and name HD1# ) 0.000 0.000 5.400 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 25 and name HD# ) (resid 31 and name HB# ) 0.000 0.000 6.360 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 25 and name HE# ) (resid 34 and name HB# ) 0.000 0.000 6.850 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 26 and name HN ) (resid 30 and name HB# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 26 and name HG2# ) (resid 30 and name HB# ) 0.000 0.000 5.950 SELRPN: 3 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 26 and name HG2# ) (resid 30 and name HD2# ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 26 and name HG1# ) (resid 27 and name HN ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 26 and name HG1# ) (resid 27 and name HB# ) 0.000 0.000 6.630 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 26 and name HG1# ) (resid 30 and name HB# ) 0.000 0.000 5.910 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 26 and name HG12 ) (resid 30 and name HB2 ) 0.000 0.000 7.030 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 26 and name HG11 ) (resid 30 and name HB2 ) 0.000 0.000 7.030 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 26 and name HG1# ) (resid 30 and name HD2# ) 0.000 0.000 5.150 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 26 and name HD1# ) (resid 27 and name HB# ) 0.000 0.000 6.600 SELRPN: 3 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 26 and name HD1# ) (resid 30 and name HD2# ) 0.000 0.000 5.330 SELRPN: 3 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 27 and name HN ) (resid 27 and name HB# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 27 and name HN ) (resid 30 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 27 and name HB# ) (resid 28 and name HN ) 0.000 0.000 4.020 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 27 and name HB# ) (resid 29 and name HN ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 27 and name HB# ) (resid 29 and name HB ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 28 and name HA ) (resid 31 and name HB# ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 28 and name HB# ) (resid 29 and name HN ) 0.000 0.000 4.040 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 29 and name HA ) (resid 32 and name HB# ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 30 and name HN ) (resid 30 and name HD2# ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 30 and name HB# ) (resid 31 and name HN ) 0.000 0.000 3.550 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 30 and name HB# ) (resid 32 and name HN ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 31 and name HN ) (resid 31 and name HB# ) 0.000 0.000 3.310 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 31 and name HA ) (resid 34 and name HB# ) 0.000 0.000 3.280 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 31 and name HB# ) (resid 32 and name HN ) 0.000 0.000 3.710 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 32 and name HN ) (resid 32 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 32 and name HN ) (resid 32 and name HG# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 32 and name HN ) (resid 32 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 32 and name HA ) (resid 32 and name HG# ) 0.000 0.000 3.510 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 32 and name HA ) (resid 32 and name HD# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 32 and name HA ) (resid 32 and name HE# ) 0.000 0.000 6.260 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 32 and name HA ) (resid 35 and name HB# ) 0.000 0.000 4.210 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 32 and name HB# ) (resid 32 and name HG# ) 0.000 0.000 2.480 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 32 and name HB# ) (resid 32 and name HD# ) 0.000 0.000 3.620 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 32 and name HB# ) (resid 33 and name HN ) 0.000 0.000 4.360 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 32 and name HB# ) (resid 34 and name HN ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 33 and name HA ) (resid 36 and name HB# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 33 and name HA ) (resid 36 and name HG# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 33 and name HA ) (resid 36 and name HD# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 34 and name HB# ) (resid 34 and name HD2 ) 0.000 0.000 3.480 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 34 and name HB# ) (resid 35 and name HN ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 34 and name HE1 ) (resid 40 and name HB# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 35 and name HN ) (resid 35 and name HB# ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 35 and name HA ) (resid 40 and name HB# ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 35 and name HB# ) (resid 40 and name HD2 ) 0.000 0.000 3.620 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 36 and name HN ) (resid 36 and name HB# ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 36 and name HN ) (resid 36 and name HD# ) 0.000 0.000 6.260 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 36 and name HA ) (resid 36 and name HG# ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 36 and name HB# ) (resid 37 and name HN ) 0.000 0.000 3.910 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 37 and name HN ) (resid 37 and name HB# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 37 and name HB# ) (resid 40 and name HN ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 38 and name HN ) (resid 38 and name HB# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 38 and name HN ) (resid 38 and name HG# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 38 and name HA ) (resid 38 and name HB# ) 0.000 0.000 2.400 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 38 and name HA ) (resid 38 and name HG# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 38 and name HA ) (resid 38 and name HD# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 38 and name HA ) (resid 41 and name HB# ) 0.000 0.000 3.590 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 38 and name HA ) (resid 41 and name HD# ) 0.000 0.000 5.700 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 38 and name HB# ) (resid 38 and name HD# ) 0.000 0.000 3.620 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 38 and name HB# ) (resid 39 and name HN ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 39 and name HN ) (resid 39 and name HB# ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 39 and name HA ) (resid 42 and name HB# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 39 and name HA ) (resid 42 and name HD# ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 39 and name HB# ) (resid 42 and name HB# ) 0.000 0.000 5.530 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 39 and name HB2 ) (resid 42 and name HB2 ) 0.000 0.000 6.570 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 39 and name HB1 ) (resid 42 and name HB2 ) 0.000 0.000 6.570 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 40 and name HN ) (resid 40 and name HB# ) 0.000 0.000 3.150 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 40 and name HA ) (resid 43 and name HB# ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 40 and name HB# ) (resid 40 and name HD2 ) 0.000 0.000 3.580 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 40 and name HB# ) (resid 41 and name HN ) 0.000 0.000 3.490 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 40 and name HD2 ) (resid 41 and name HG# ) 0.000 0.000 3.380 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 40 and name HD2 ) (resid 44 and name HD# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 6 atoms have been selected out of 4288 NOE>assign (resid 40 and name HE1 ) (resid 44 and name HD# ) 0.000 0.000 4.240 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 6 atoms have been selected out of 4288 NOE>assign (resid 41 and name HN ) (resid 41 and name HG# ) 0.000 0.000 4.110 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 41 and name HN ) (resid 41 and name HD# ) 0.000 0.000 5.420 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 41 and name HA ) (resid 41 and name HD# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 41 and name HA ) (resid 44 and name HB# ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 41 and name HA ) (resid 44 and name HD# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 6 atoms have been selected out of 4288 NOE>assign (resid 41 and name HG# ) (resid 42 and name HN ) 0.000 0.000 5.080 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 41 and name HE# ) (resid 42 and name HN ) 0.000 0.000 5.260 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 42 and name HN ) (resid 42 and name HB# ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 42 and name HN ) (resid 42 and name HG# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 42 and name HN ) (resid 42 and name HD# ) 0.000 0.000 5.510 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 42 and name HA ) (resid 42 and name HB# ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 42 and name HA ) (resid 42 and name HG# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 42 and name HA ) (resid 42 and name HD# ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 42 and name HG# ) (resid 43 and name HN ) 0.000 0.000 5.760 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 42 and name HG# ) (resid 44 and name HN ) 0.000 0.000 4.670 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 43 and name HN ) (resid 43 and name HB# ) 0.000 0.000 3.130 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 43 and name HN ) (resid 43 and name HG# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 43 and name HA ) (resid 43 and name HB# ) 0.000 0.000 2.640 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 43 and name HB# ) (resid 44 and name HN ) 0.000 0.000 3.600 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 43 and name HG# ) (resid 44 and name HN ) 0.000 0.000 5.450 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 43 and name HG# ) (resid 47 and name HD# ) 0.000 0.000 8.140 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 6 atoms have been selected out of 4288 NOE>assign (resid 43 and name HD# ) (resid 47 and name HD# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 6 atoms have been selected out of 4288 NOE>assign (resid 43 and name HD2 ) (resid 47 and name HD1# ) 0.000 0.000 9.020 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 43 and name HD1 ) (resid 47 and name HD1# ) 0.000 0.000 9.020 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 44 and name HA ) (resid 44 and name HD# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 6 atoms have been selected out of 4288 NOE>assign (resid 44 and name HA ) (resid 47 and name HB# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 44 and name HA ) (resid 47 and name HD# ) 0.000 0.000 6.450 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 6 atoms have been selected out of 4288 NOE>assign (resid 44 and name HD# ) (resid 45 and name HN ) 0.000 0.000 6.070 SELRPN: 6 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 45 and name HN ) (resid 45 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 45 and name HN ) (resid 45 and name HG# ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 45 and name HN ) (resid 45 and name HD# ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 45 and name HA ) (resid 45 and name HG# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 45 and name HA ) (resid 45 and name HD# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 45 and name HA ) (resid 45 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 45 and name HB# ) (resid 45 and name HE# ) 0.000 0.000 6.170 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 45 and name HB# ) (resid 46 and name HN ) 0.000 0.000 4.460 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 45 and name HG# ) (resid 46 and name HN ) 0.000 0.000 6.260 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 46 and name HN ) (resid 46 and name HB# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 46 and name HN ) (resid 46 and name HG# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 46 and name HA ) (resid 46 and name HB# ) 0.000 0.000 2.690 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 46 and name HA ) (resid 46 and name HG# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 46 and name HA ) (resid 46 and name HE2# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 47 and name HN ) (resid 47 and name HD# ) 0.000 0.000 6.420 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 6 atoms have been selected out of 4288 NOE>assign (resid 47 and name HA ) (resid 47 and name HB# ) 0.000 0.000 2.600 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 47 and name HB# ) (resid 48 and name HN ) 0.000 0.000 3.810 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 47 and name HD# ) (resid 48 and name HN ) 0.000 0.000 7.790 SELRPN: 6 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 48 and name HA ) (resid 48 and name HB# ) 0.000 0.000 2.720 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 48 and name HB# ) (resid 49 and name HN ) 0.000 0.000 4.360 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 49 and name HG# ) (resid 50 and name HN ) 0.000 0.000 6.480 SELRPN: 6 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 50 and name HN ) (resid 50 and name HB# ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 50 and name HN ) (resid 50 and name HG# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 50 and name HA ) (resid 50 and name HG# ) 0.000 0.000 4.000 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 51 and name HB# ) (resid 52 and name HN ) 0.000 0.000 4.170 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 51 and name HG# ) (resid 52 and name HN ) 0.000 0.000 5.250 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 52 and name HN ) (resid 52 and name HB# ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 52 and name HA ) (resid 52 and name HB# ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 52 and name HB# ) (resid 53 and name HN ) 0.000 0.000 3.650 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 52 and name HB# ) (resid 56 and name HB# ) 0.000 0.000 6.040 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 52 and name HB# ) (resid 57 and name HB# ) 0.000 0.000 7.130 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 3 atoms have been selected out of 4288 NOE>assign (resid 52 and name HD# ) (resid 56 and name HB# ) 0.000 0.000 6.940 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 52 and name HE# ) (resid 56 and name HB# ) 0.000 0.000 7.020 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 53 and name HN ) (resid 56 and name HB# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 54 and name HN ) (resid 54 and name HB# ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 54 and name HN ) (resid 54 and name HG# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 54 and name HA ) (resid 54 and name HG# ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 54 and name HG# ) (resid 55 and name HN ) 0.000 0.000 6.160 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 54 and name HG# ) (resid 58 and name HN ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 55 and name HN ) (resid 55 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 56 and name HN ) (resid 56 and name HB# ) 0.000 0.000 3.340 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 56 and name HA ) (resid 56 and name HB# ) 0.000 0.000 2.660 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 56 and name HB# ) (resid 57 and name HN ) 0.000 0.000 4.050 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 58 and name HN ) (resid 58 and name HB# ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 58 and name HN ) (resid 58 and name HG# ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 58 and name HA ) (resid 58 and name HB# ) 0.000 0.000 2.600 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 58 and name HA ) (resid 58 and name HG# ) 0.000 0.000 3.590 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 58 and name HB# ) (resid 59 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 58 and name HG# ) (resid 59 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 59 and name HN ) (resid 59 and name HB# ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 59 and name HN ) (resid 59 and name HG# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 59 and name HA ) (resid 59 and name HD# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 NOE>assign (resid 62 and name HN ) (resid 62 and name HA# ) 0.000 0.000 2.590 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 63 and name HN ) (resid 63 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 65 and name HN ) (resid 65 and name HB# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 65 and name HA ) (resid 65 and name HB# ) 0.000 0.000 2.600 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 66 and name HN ) (resid 66 and name HB# ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 NOE>assign (resid 66 and name HB# ) (resid 67 and name HN ) 0.000 0.000 3.640 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 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/bc019267/9valid/c108a/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4288 force-constant= 1 -130 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4288 force-constant= 1 146 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4288 force-constant= 1 -74 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4288 force-constant= 1 134 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4288 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4288 force-constant= 1 -32 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4288 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4288 force-constant= 1 -30 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4288 force-constant= 1 -128 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4288 force-constant= 1 156 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4288 force-constant= 1 -130 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4288 force-constant= 1 145 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4288 force-constant= 1 -122 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4288 force-constant= 1 159 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4288 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4288 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4288 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4288 force-constant= 1 -38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4288 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4288 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4288 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4288 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4288 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4288 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4288 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4288 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4288 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4288 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4288 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4288 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4288 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4288 force-constant= 1 -46 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4288 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4288 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4288 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4288 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4288 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4288 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4288 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4288 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4288 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4288 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4288 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4288 force-constant= 1 -35 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4288 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4288 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4288 force-constant= 1 -30 11 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3246 atoms have been selected out of 4288 SELRPN: 3246 atoms have been selected out of 4288 SELRPN: 3246 atoms have been selected out of 4288 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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: 1042 atoms have been selected out of 4288 SELRPN: 1042 atoms have been selected out of 4288 SELRPN: 1042 atoms have been selected out of 4288 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 1042 atoms have been selected out of 4288 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9738 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9061 exclusions, 2702 interactions(1-4) and 6359 GB exclusions NBONDS: found 378067 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-7830.151 grad(E)=16.774 E(BOND)=229.014 E(ANGL)=227.427 | | E(DIHE)=496.703 E(IMPR)=73.127 E(VDW )=1107.660 E(ELEC)=-9977.017 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=12.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-7917.644 grad(E)=15.572 E(BOND)=234.064 E(ANGL)=234.604 | | E(DIHE)=496.703 E(IMPR)=73.127 E(VDW )=1098.895 E(ELEC)=-10067.974 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=12.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8030.877 grad(E)=15.240 E(BOND)=312.232 E(ANGL)=343.968 | | E(DIHE)=496.703 E(IMPR)=73.127 E(VDW )=1073.665 E(ELEC)=-10343.508 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=12.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8181.802 grad(E)=14.336 E(BOND)=425.483 E(ANGL)=275.035 | | E(DIHE)=496.703 E(IMPR)=73.127 E(VDW )=1052.947 E(ELEC)=-10518.033 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=12.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8245.384 grad(E)=14.614 E(BOND)=632.074 E(ANGL)=234.597 | | E(DIHE)=496.703 E(IMPR)=73.127 E(VDW )=1030.760 E(ELEC)=-10725.581 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=12.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8456.971 grad(E)=14.302 E(BOND)=669.204 E(ANGL)=236.968 | | E(DIHE)=496.703 E(IMPR)=73.127 E(VDW )=1030.540 E(ELEC)=-10976.449 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=12.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-8596.000 grad(E)=15.780 E(BOND)=953.848 E(ANGL)=256.965 | | E(DIHE)=496.703 E(IMPR)=73.127 E(VDW )=1044.095 E(ELEC)=-11433.675 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=12.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-8943.198 grad(E)=17.900 E(BOND)=823.653 E(ANGL)=310.783 | | E(DIHE)=496.703 E(IMPR)=73.127 E(VDW )=1086.540 E(ELEC)=-11746.940 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=12.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-8943.277 grad(E)=17.791 E(BOND)=823.651 E(ANGL)=307.223 | | E(DIHE)=496.703 E(IMPR)=73.127 E(VDW )=1085.472 E(ELEC)=-11742.389 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=12.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-9300.167 grad(E)=16.411 E(BOND)=807.151 E(ANGL)=306.094 | | E(DIHE)=496.703 E(IMPR)=73.127 E(VDW )=1131.676 E(ELEC)=-12127.854 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=12.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9303.097 grad(E)=16.007 E(BOND)=798.285 E(ANGL)=287.528 | | E(DIHE)=496.703 E(IMPR)=73.127 E(VDW )=1125.742 E(ELEC)=-12097.418 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=12.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-9449.120 grad(E)=14.857 E(BOND)=573.509 E(ANGL)=269.919 | | E(DIHE)=496.703 E(IMPR)=73.127 E(VDW )=1115.737 E(ELEC)=-11991.051 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=12.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-9453.723 grad(E)=14.408 E(BOND)=597.534 E(ANGL)=256.023 | | E(DIHE)=496.703 E(IMPR)=73.127 E(VDW )=1116.941 E(ELEC)=-12006.987 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=12.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-9520.141 grad(E)=13.973 E(BOND)=512.026 E(ANGL)=238.329 | | E(DIHE)=496.703 E(IMPR)=73.127 E(VDW )=1115.240 E(ELEC)=-11968.503 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=12.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-9535.246 grad(E)=14.253 E(BOND)=465.643 E(ANGL)=241.383 | | E(DIHE)=496.703 E(IMPR)=73.127 E(VDW )=1114.393 E(ELEC)=-11939.431 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=12.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-9586.302 grad(E)=14.474 E(BOND)=406.271 E(ANGL)=310.879 | | E(DIHE)=496.703 E(IMPR)=73.127 E(VDW )=1103.486 E(ELEC)=-11989.705 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=12.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-9588.832 grad(E)=14.187 E(BOND)=414.733 E(ANGL)=289.192 | | E(DIHE)=496.703 E(IMPR)=73.127 E(VDW )=1105.224 E(ELEC)=-11980.746 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=12.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-9665.830 grad(E)=14.060 E(BOND)=376.805 E(ANGL)=284.800 | | E(DIHE)=496.703 E(IMPR)=73.127 E(VDW )=1101.462 E(ELEC)=-12011.664 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=12.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-9744.469 grad(E)=14.821 E(BOND)=374.809 E(ANGL)=282.742 | | E(DIHE)=496.703 E(IMPR)=73.127 E(VDW )=1100.983 E(ELEC)=-12085.769 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=12.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-9940.122 grad(E)=14.944 E(BOND)=474.971 E(ANGL)=258.950 | | E(DIHE)=496.703 E(IMPR)=73.127 E(VDW )=1083.016 E(ELEC)=-12339.824 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=12.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-9953.686 grad(E)=15.622 E(BOND)=534.315 E(ANGL)=275.458 | | E(DIHE)=496.703 E(IMPR)=73.127 E(VDW )=1081.712 E(ELEC)=-12427.936 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=12.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-9999.189 grad(E)=15.899 E(BOND)=903.913 E(ANGL)=297.873 | | E(DIHE)=496.703 E(IMPR)=73.127 E(VDW )=1058.066 E(ELEC)=-12841.807 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=12.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-10072.225 grad(E)=14.069 E(BOND)=699.631 E(ANGL)=242.082 | | E(DIHE)=496.703 E(IMPR)=73.127 E(VDW )=1064.831 E(ELEC)=-12661.535 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=12.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10111.901 grad(E)=13.894 E(BOND)=633.357 E(ANGL)=239.810 | | E(DIHE)=496.703 E(IMPR)=73.127 E(VDW )=1062.207 E(ELEC)=-12630.042 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=12.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-10139.522 grad(E)=14.256 E(BOND)=548.195 E(ANGL)=246.250 | | E(DIHE)=496.703 E(IMPR)=73.127 E(VDW )=1058.080 E(ELEC)=-12574.814 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=12.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-10185.287 grad(E)=14.389 E(BOND)=457.931 E(ANGL)=289.503 | | E(DIHE)=496.703 E(IMPR)=73.127 E(VDW )=1061.060 E(ELEC)=-12576.548 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=12.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-10190.728 grad(E)=14.024 E(BOND)=475.519 E(ANGL)=266.909 | | E(DIHE)=496.703 E(IMPR)=73.127 E(VDW )=1060.098 E(ELEC)=-12576.020 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=12.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-10243.001 grad(E)=13.920 E(BOND)=428.971 E(ANGL)=273.660 | | E(DIHE)=496.703 E(IMPR)=73.127 E(VDW )=1067.286 E(ELEC)=-12595.684 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=12.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 378522 intra-atom interactions --------------- cycle= 29 ------ stepsize= 0.0011 ----------------------- | Etotal =-10297.345 grad(E)=14.511 E(BOND)=372.056 E(ANGL)=303.960 | | E(DIHE)=496.703 E(IMPR)=73.127 E(VDW )=1089.538 E(ELEC)=-12645.666 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=12.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-10423.418 grad(E)=14.423 E(BOND)=453.280 E(ANGL)=256.951 | | E(DIHE)=496.703 E(IMPR)=73.127 E(VDW )=1120.384 E(ELEC)=-12836.799 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=12.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-10424.525 grad(E)=14.607 E(BOND)=467.494 E(ANGL)=258.350 | | E(DIHE)=496.703 E(IMPR)=73.127 E(VDW )=1124.586 E(ELEC)=-12857.721 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=12.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0007 ----------------------- | Etotal =-10481.190 grad(E)=16.000 E(BOND)=462.997 E(ANGL)=291.513 | | E(DIHE)=496.703 E(IMPR)=73.127 E(VDW )=1141.610 E(ELEC)=-12960.076 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=12.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= -0.0002 ----------------------- | Etotal =-10499.927 grad(E)=14.749 E(BOND)=451.244 E(ANGL)=256.594 | | E(DIHE)=496.703 E(IMPR)=73.127 E(VDW )=1134.587 E(ELEC)=-12925.118 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=12.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0004 ----------------------- | Etotal =-10571.729 grad(E)=14.216 E(BOND)=544.565 E(ANGL)=270.871 | | E(DIHE)=496.703 E(IMPR)=73.127 E(VDW )=1140.487 E(ELEC)=-13110.418 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=12.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-10572.190 grad(E)=14.126 E(BOND)=535.289 E(ANGL)=266.538 | | E(DIHE)=496.703 E(IMPR)=73.127 E(VDW )=1139.908 E(ELEC)=-13096.691 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=12.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0004 ----------------------- | Etotal =-10616.124 grad(E)=13.911 E(BOND)=561.457 E(ANGL)=253.226 | | E(DIHE)=496.703 E(IMPR)=73.127 E(VDW )=1148.004 E(ELEC)=-13161.577 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=12.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-10623.504 grad(E)=14.189 E(BOND)=583.077 E(ANGL)=258.833 | | E(DIHE)=496.703 E(IMPR)=73.127 E(VDW )=1153.967 E(ELEC)=-13202.148 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=12.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-10690.023 grad(E)=14.042 E(BOND)=557.279 E(ANGL)=252.077 | | E(DIHE)=496.703 E(IMPR)=73.127 E(VDW )=1161.606 E(ELEC)=-13243.751 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=12.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-10699.127 grad(E)=14.231 E(BOND)=564.636 E(ANGL)=251.624 | | E(DIHE)=496.703 E(IMPR)=73.127 E(VDW )=1166.948 E(ELEC)=-13265.101 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=12.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-10694.170 grad(E)=15.850 E(BOND)=542.744 E(ANGL)=336.945 | | E(DIHE)=496.703 E(IMPR)=73.127 E(VDW )=1188.743 E(ELEC)=-13345.368 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=12.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4288 X-PLOR> vector do (refx=x) (all) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (refy=y) (all) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (refz=z) (all) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1614 atoms have been selected out of 4288 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4288 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4288 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4288 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4288 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4288 SELRPN: 0 atoms have been selected out of 4288 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 12864 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9061 exclusions, 2702 interactions(1-4) and 6359 GB exclusions NBONDS: found 378958 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 =-10699.127 grad(E)=14.231 E(BOND)=564.636 E(ANGL)=251.624 | | E(DIHE)=496.703 E(IMPR)=73.127 E(VDW )=1166.948 E(ELEC)=-13265.101 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=12.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-10713.180 grad(E)=13.876 E(BOND)=553.924 E(ANGL)=250.127 | | E(DIHE)=496.641 E(IMPR)=72.785 E(VDW )=1165.787 E(ELEC)=-13265.338 | | E(HARM)=0.001 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=12.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-10823.670 grad(E)=10.817 E(BOND)=471.674 E(ANGL)=238.031 | | E(DIHE)=496.083 E(IMPR)=69.907 E(VDW )=1155.539 E(ELEC)=-13267.465 | | E(HARM)=0.057 E(CDIH)=0.592 E(NCS )=0.000 E(NOE )=11.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-10985.583 grad(E)=6.900 E(BOND)=380.354 E(ANGL)=215.534 | | E(DIHE)=494.215 E(IMPR)=62.939 E(VDW )=1123.672 E(ELEC)=-13274.549 | | E(HARM)=0.911 E(CDIH)=0.409 E(NCS )=0.000 E(NOE )=10.930 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-11092.423 grad(E)=4.694 E(BOND)=326.603 E(ANGL)=205.810 | | E(DIHE)=493.121 E(IMPR)=55.433 E(VDW )=1089.736 E(ELEC)=-13274.689 | | E(HARM)=1.433 E(CDIH)=0.386 E(NCS )=0.000 E(NOE )=9.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0003 ----------------------- | Etotal =-11100.539 grad(E)=6.833 E(BOND)=322.999 E(ANGL)=202.006 | | E(DIHE)=491.586 E(IMPR)=97.493 E(VDW )=1048.379 E(ELEC)=-13274.725 | | E(HARM)=3.009 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=8.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0005 ----------------------- | Etotal =-11165.230 grad(E)=6.757 E(BOND)=298.750 E(ANGL)=171.304 | | E(DIHE)=487.738 E(IMPR)=168.119 E(VDW )=969.172 E(ELEC)=-13276.083 | | E(HARM)=9.120 E(CDIH)=0.776 E(NCS )=0.000 E(NOE )=5.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= -0.0003 ----------------------- | Etotal =-11131.241 grad(E)=5.549 E(BOND)=291.574 E(ANGL)=176.419 | | E(DIHE)=489.650 E(IMPR)=169.021 E(VDW )=1004.636 E(ELEC)=-13275.488 | | E(HARM)=5.414 E(CDIH)=0.587 E(NCS )=0.000 E(NOE )=6.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-11285.267 grad(E)=6.641 E(BOND)=312.403 E(ANGL)=181.071 | | E(DIHE)=483.968 E(IMPR)=135.748 E(VDW )=905.956 E(ELEC)=-13327.927 | | E(HARM)=17.855 E(CDIH)=0.827 E(NCS )=0.000 E(NOE )=4.831 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-11286.618 grad(E)=6.215 E(BOND)=301.907 E(ANGL)=178.645 | | E(DIHE)=484.309 E(IMPR)=137.763 E(VDW )=911.230 E(ELEC)=-13323.007 | | E(HARM)=16.815 E(CDIH)=0.821 E(NCS )=0.000 E(NOE )=4.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 379032 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-11361.797 grad(E)=6.319 E(BOND)=333.317 E(ANGL)=182.766 | | E(DIHE)=480.992 E(IMPR)=119.292 E(VDW )=875.628 E(ELEC)=-13382.025 | | E(HARM)=23.440 E(CDIH)=0.533 E(NCS )=0.000 E(NOE )=4.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= -0.0001 ----------------------- | Etotal =-11372.641 grad(E)=4.318 E(BOND)=300.118 E(ANGL)=177.710 | | E(DIHE)=481.848 E(IMPR)=123.229 E(VDW )=884.455 E(ELEC)=-13366.453 | | E(HARM)=21.439 E(CDIH)=0.601 E(NCS )=0.000 E(NOE )=4.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0004 ----------------------- | Etotal =-11435.519 grad(E)=2.936 E(BOND)=296.570 E(ANGL)=174.925 | | E(DIHE)=480.454 E(IMPR)=110.242 E(VDW )=867.409 E(ELEC)=-13396.583 | | E(HARM)=26.743 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=4.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-11451.918 grad(E)=4.414 E(BOND)=317.798 E(ANGL)=178.793 | | E(DIHE)=479.366 E(IMPR)=102.956 E(VDW )=854.543 E(ELEC)=-13422.027 | | E(HARM)=32.082 E(CDIH)=0.428 E(NCS )=0.000 E(NOE )=4.142 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0006 ----------------------- | Etotal =-11498.647 grad(E)=5.556 E(BOND)=342.816 E(ANGL)=190.670 | | E(DIHE)=476.444 E(IMPR)=101.258 E(VDW )=830.474 E(ELEC)=-13494.954 | | E(HARM)=49.232 E(CDIH)=0.944 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0002 ----------------------- | Etotal =-11508.236 grad(E)=3.792 E(BOND)=318.934 E(ANGL)=183.409 | | E(DIHE)=477.242 E(IMPR)=100.607 E(VDW )=836.651 E(ELEC)=-13473.693 | | E(HARM)=43.678 E(CDIH)=0.613 E(NCS )=0.000 E(NOE )=4.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-11556.990 grad(E)=2.951 E(BOND)=309.141 E(ANGL)=180.976 | | E(DIHE)=476.105 E(IMPR)=98.459 E(VDW )=829.724 E(ELEC)=-13506.635 | | E(HARM)=50.469 E(CDIH)=0.314 E(NCS )=0.000 E(NOE )=4.457 | | 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= 0.0001 ----------------------- | Etotal =-11558.453 grad(E)=3.484 E(BOND)=313.566 E(ANGL)=181.993 | | E(DIHE)=475.878 E(IMPR)=98.204 E(VDW )=828.497 E(ELEC)=-13513.388 | | E(HARM)=52.017 E(CDIH)=0.280 E(NCS )=0.000 E(NOE )=4.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-11610.741 grad(E)=3.065 E(BOND)=296.499 E(ANGL)=170.678 | | E(DIHE)=475.286 E(IMPR)=97.392 E(VDW )=823.008 E(ELEC)=-13538.364 | | E(HARM)=59.749 E(CDIH)=0.292 E(NCS )=0.000 E(NOE )=4.719 | | 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= 20 ------ stepsize= 0.0002 ----------------------- | Etotal =-11613.590 grad(E)=3.841 E(BOND)=300.288 E(ANGL)=170.161 | | E(DIHE)=475.131 E(IMPR)=97.320 E(VDW )=821.727 E(ELEC)=-13545.686 | | E(HARM)=62.323 E(CDIH)=0.314 E(NCS )=0.000 E(NOE )=4.831 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-11664.159 grad(E)=3.797 E(BOND)=304.759 E(ANGL)=175.938 | | E(DIHE)=473.952 E(IMPR)=97.594 E(VDW )=811.677 E(ELEC)=-13609.534 | | E(HARM)=75.412 E(CDIH)=0.344 E(NCS )=0.000 E(NOE )=5.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-11664.581 grad(E)=3.458 E(BOND)=301.064 E(ANGL)=174.492 | | E(DIHE)=474.045 E(IMPR)=97.509 E(VDW )=812.382 E(ELEC)=-13604.204 | | E(HARM)=74.192 E(CDIH)=0.340 E(NCS )=0.000 E(NOE )=5.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-11706.092 grad(E)=3.332 E(BOND)=308.693 E(ANGL)=176.689 | | E(DIHE)=472.811 E(IMPR)=94.962 E(VDW )=807.752 E(ELEC)=-13659.121 | | E(HARM)=85.249 E(CDIH)=0.334 E(NCS )=0.000 E(NOE )=6.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-11706.098 grad(E)=3.373 E(BOND)=309.162 E(ANGL)=176.811 | | E(DIHE)=472.796 E(IMPR)=94.939 E(VDW )=807.708 E(ELEC)=-13659.799 | | E(HARM)=85.399 E(CDIH)=0.334 E(NCS )=0.000 E(NOE )=6.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 379212 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-11746.080 grad(E)=3.235 E(BOND)=302.410 E(ANGL)=172.215 | | E(DIHE)=471.145 E(IMPR)=96.699 E(VDW )=806.785 E(ELEC)=-13703.400 | | E(HARM)=100.298 E(CDIH)=0.397 E(NCS )=0.000 E(NOE )=7.369 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-11746.094 grad(E)=3.294 E(BOND)=302.810 E(ANGL)=172.292 | | E(DIHE)=471.114 E(IMPR)=96.739 E(VDW )=806.786 E(ELEC)=-13704.227 | | E(HARM)=100.604 E(CDIH)=0.402 E(NCS )=0.000 E(NOE )=7.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-11785.579 grad(E)=2.935 E(BOND)=300.308 E(ANGL)=176.179 | | E(DIHE)=469.480 E(IMPR)=95.769 E(VDW )=805.901 E(ELEC)=-13759.274 | | E(HARM)=117.937 E(CDIH)=0.490 E(NCS )=0.000 E(NOE )=7.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-11785.625 grad(E)=3.028 E(BOND)=301.224 E(ANGL)=176.560 | | E(DIHE)=469.424 E(IMPR)=95.753 E(VDW )=805.908 E(ELEC)=-13761.232 | | E(HARM)=118.598 E(CDIH)=0.497 E(NCS )=0.000 E(NOE )=7.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-11813.491 grad(E)=3.462 E(BOND)=311.962 E(ANGL)=184.463 | | E(DIHE)=467.874 E(IMPR)=92.917 E(VDW )=804.055 E(ELEC)=-13817.331 | | E(HARM)=134.414 E(CDIH)=0.426 E(NCS )=0.000 E(NOE )=7.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-11814.122 grad(E)=3.005 E(BOND)=307.339 E(ANGL)=182.710 | | E(DIHE)=468.068 E(IMPR)=93.234 E(VDW )=804.189 E(ELEC)=-13810.049 | | E(HARM)=132.252 E(CDIH)=0.426 E(NCS )=0.000 E(NOE )=7.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-11846.073 grad(E)=2.517 E(BOND)=307.564 E(ANGL)=185.949 | | E(DIHE)=466.760 E(IMPR)=92.962 E(VDW )=801.607 E(ELEC)=-13856.524 | | E(HARM)=147.653 E(CDIH)=0.235 E(NCS )=0.000 E(NOE )=7.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-11847.305 grad(E)=2.991 E(BOND)=312.310 E(ANGL)=187.812 | | E(DIHE)=466.463 E(IMPR)=92.994 E(VDW )=801.233 E(ELEC)=-13867.641 | | E(HARM)=151.561 E(CDIH)=0.221 E(NCS )=0.000 E(NOE )=7.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-11883.871 grad(E)=2.745 E(BOND)=318.930 E(ANGL)=189.618 | | E(DIHE)=465.634 E(IMPR)=91.008 E(VDW )=799.014 E(ELEC)=-13925.020 | | E(HARM)=169.230 E(CDIH)=0.171 E(NCS )=0.000 E(NOE )=7.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-11884.277 grad(E)=3.052 E(BOND)=322.657 E(ANGL)=190.427 | | E(DIHE)=465.544 E(IMPR)=90.838 E(VDW )=798.881 E(ELEC)=-13931.776 | | E(HARM)=171.445 E(CDIH)=0.171 E(NCS )=0.000 E(NOE )=7.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-11918.495 grad(E)=3.329 E(BOND)=332.211 E(ANGL)=197.945 | | E(DIHE)=464.139 E(IMPR)=89.394 E(VDW )=801.834 E(ELEC)=-14003.180 | | E(HARM)=191.345 E(CDIH)=0.165 E(NCS )=0.000 E(NOE )=7.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-11918.697 grad(E)=3.080 E(BOND)=329.579 E(ANGL)=196.919 | | E(DIHE)=464.236 E(IMPR)=89.460 E(VDW )=801.547 E(ELEC)=-13998.067 | | E(HARM)=189.828 E(CDIH)=0.164 E(NCS )=0.000 E(NOE )=7.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-11957.439 grad(E)=2.925 E(BOND)=316.001 E(ANGL)=193.677 | | E(DIHE)=463.395 E(IMPR)=87.085 E(VDW )=810.726 E(ELEC)=-14045.300 | | E(HARM)=208.992 E(CDIH)=0.126 E(NCS )=0.000 E(NOE )=7.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-11958.017 grad(E)=3.304 E(BOND)=317.562 E(ANGL)=194.168 | | E(DIHE)=463.284 E(IMPR)=86.822 E(VDW )=812.131 E(ELEC)=-14051.887 | | E(HARM)=211.867 E(CDIH)=0.124 E(NCS )=0.000 E(NOE )=7.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-11995.327 grad(E)=3.199 E(BOND)=303.565 E(ANGL)=192.181 | | E(DIHE)=462.861 E(IMPR)=82.669 E(VDW )=825.058 E(ELEC)=-14105.052 | | E(HARM)=234.789 E(CDIH)=0.331 E(NCS )=0.000 E(NOE )=8.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-11995.430 grad(E)=3.037 E(BOND)=302.894 E(ANGL)=191.858 | | E(DIHE)=462.880 E(IMPR)=82.851 E(VDW )=824.356 E(ELEC)=-14102.379 | | E(HARM)=233.556 E(CDIH)=0.309 E(NCS )=0.000 E(NOE )=8.246 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 12864 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-12228.986 grad(E)=3.046 E(BOND)=302.894 E(ANGL)=191.858 | | E(DIHE)=462.880 E(IMPR)=82.851 E(VDW )=824.356 E(ELEC)=-14102.379 | | E(HARM)=0.000 E(CDIH)=0.309 E(NCS )=0.000 E(NOE )=8.246 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-12237.532 grad(E)=2.238 E(BOND)=299.073 E(ANGL)=191.219 | | E(DIHE)=462.729 E(IMPR)=83.074 E(VDW )=824.168 E(ELEC)=-14106.266 | | E(HARM)=0.006 E(CDIH)=0.261 E(NCS )=0.000 E(NOE )=8.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-12246.165 grad(E)=2.016 E(BOND)=300.539 E(ANGL)=190.941 | | E(DIHE)=462.364 E(IMPR)=83.633 E(VDW )=823.740 E(ELEC)=-14115.745 | | E(HARM)=0.070 E(CDIH)=0.184 E(NCS )=0.000 E(NOE )=8.109 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-12258.027 grad(E)=1.472 E(BOND)=302.242 E(ANGL)=186.209 | | E(DIHE)=462.285 E(IMPR)=83.596 E(VDW )=823.069 E(ELEC)=-14123.743 | | E(HARM)=0.146 E(CDIH)=0.176 E(NCS )=0.000 E(NOE )=7.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-12263.926 grad(E)=2.118 E(BOND)=312.554 E(ANGL)=181.609 | | E(DIHE)=462.192 E(IMPR)=83.664 E(VDW )=822.235 E(ELEC)=-14134.620 | | E(HARM)=0.362 E(CDIH)=0.215 E(NCS )=0.000 E(NOE )=7.862 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-12282.901 grad(E)=2.325 E(BOND)=316.626 E(ANGL)=174.399 | | E(DIHE)=462.080 E(IMPR)=84.352 E(VDW )=824.564 E(ELEC)=-14153.955 | | E(HARM)=1.072 E(CDIH)=0.154 E(NCS )=0.000 E(NOE )=7.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-12282.993 grad(E)=2.492 E(BOND)=317.834 E(ANGL)=174.198 | | E(DIHE)=462.074 E(IMPR)=84.434 E(VDW )=824.755 E(ELEC)=-14155.395 | | E(HARM)=1.147 E(CDIH)=0.153 E(NCS )=0.000 E(NOE )=7.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-12307.540 grad(E)=1.916 E(BOND)=317.068 E(ANGL)=175.686 | | E(DIHE)=461.385 E(IMPR)=85.517 E(VDW )=829.432 E(ELEC)=-14187.416 | | E(HARM)=2.551 E(CDIH)=0.307 E(NCS )=0.000 E(NOE )=7.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-12309.666 grad(E)=2.480 E(BOND)=321.593 E(ANGL)=178.236 | | E(DIHE)=461.131 E(IMPR)=86.182 E(VDW )=831.430 E(ELEC)=-14200.032 | | E(HARM)=3.312 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=8.020 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-12334.848 grad(E)=2.467 E(BOND)=315.189 E(ANGL)=183.812 | | E(DIHE)=460.228 E(IMPR)=88.891 E(VDW )=839.671 E(ELEC)=-14238.077 | | E(HARM)=6.852 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=8.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-12334.895 grad(E)=2.363 E(BOND)=314.662 E(ANGL)=183.372 | | E(DIHE)=460.264 E(IMPR)=88.753 E(VDW )=839.304 E(ELEC)=-14236.496 | | E(HARM)=6.672 E(CDIH)=0.481 E(NCS )=0.000 E(NOE )=8.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 379677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-12358.822 grad(E)=2.539 E(BOND)=310.739 E(ANGL)=183.453 | | E(DIHE)=459.656 E(IMPR)=91.119 E(VDW )=847.259 E(ELEC)=-14270.584 | | E(HARM)=10.999 E(CDIH)=0.354 E(NCS )=0.000 E(NOE )=8.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-12358.896 grad(E)=2.682 E(BOND)=311.530 E(ANGL)=183.671 | | E(DIHE)=459.621 E(IMPR)=91.276 E(VDW )=847.758 E(ELEC)=-14272.597 | | E(HARM)=11.299 E(CDIH)=0.355 E(NCS )=0.000 E(NOE )=8.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-12388.978 grad(E)=2.358 E(BOND)=314.204 E(ANGL)=187.109 | | E(DIHE)=458.558 E(IMPR)=92.284 E(VDW )=855.089 E(ELEC)=-14322.087 | | E(HARM)=17.498 E(CDIH)=0.256 E(NCS )=0.000 E(NOE )=8.111 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-12391.086 grad(E)=3.018 E(BOND)=320.963 E(ANGL)=189.935 | | E(DIHE)=458.197 E(IMPR)=92.724 E(VDW )=857.853 E(ELEC)=-14339.222 | | E(HARM)=20.053 E(CDIH)=0.302 E(NCS )=0.000 E(NOE )=8.109 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-12424.484 grad(E)=2.827 E(BOND)=323.280 E(ANGL)=191.824 | | E(DIHE)=456.676 E(IMPR)=94.068 E(VDW )=869.323 E(ELEC)=-14399.881 | | E(HARM)=31.878 E(CDIH)=0.483 E(NCS )=0.000 E(NOE )=7.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-12424.518 grad(E)=2.917 E(BOND)=324.105 E(ANGL)=192.103 | | E(DIHE)=456.627 E(IMPR)=94.129 E(VDW )=869.729 E(ELEC)=-14401.890 | | E(HARM)=32.327 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=7.860 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-12454.516 grad(E)=2.980 E(BOND)=324.182 E(ANGL)=191.686 | | E(DIHE)=455.484 E(IMPR)=94.153 E(VDW )=883.880 E(ELEC)=-14458.739 | | E(HARM)=46.731 E(CDIH)=0.446 E(NCS )=0.000 E(NOE )=7.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-12454.527 grad(E)=2.926 E(BOND)=323.750 E(ANGL)=191.595 | | E(DIHE)=455.506 E(IMPR)=94.144 E(VDW )=883.599 E(ELEC)=-14457.656 | | E(HARM)=46.427 E(CDIH)=0.446 E(NCS )=0.000 E(NOE )=7.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-12489.617 grad(E)=2.494 E(BOND)=324.688 E(ANGL)=194.011 | | E(DIHE)=453.923 E(IMPR)=94.895 E(VDW )=897.474 E(ELEC)=-14526.045 | | E(HARM)=63.521 E(CDIH)=0.389 E(NCS )=0.000 E(NOE )=7.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-12490.603 grad(E)=2.893 E(BOND)=329.213 E(ANGL)=195.512 | | E(DIHE)=453.618 E(IMPR)=95.170 E(VDW )=900.419 E(ELEC)=-14539.801 | | E(HARM)=67.327 E(CDIH)=0.405 E(NCS )=0.000 E(NOE )=7.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 380007 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-12516.966 grad(E)=3.473 E(BOND)=343.399 E(ANGL)=193.446 | | E(DIHE)=452.146 E(IMPR)=94.748 E(VDW )=912.989 E(ELEC)=-14612.594 | | E(HARM)=90.914 E(CDIH)=0.507 E(NCS )=0.000 E(NOE )=7.478 | | 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= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-12518.521 grad(E)=2.807 E(BOND)=335.876 E(ANGL)=192.723 | | E(DIHE)=452.424 E(IMPR)=94.716 E(VDW )=910.379 E(ELEC)=-14598.582 | | E(HARM)=86.053 E(CDIH)=0.429 E(NCS )=0.000 E(NOE )=7.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-12548.083 grad(E)=2.421 E(BOND)=338.820 E(ANGL)=188.744 | | E(DIHE)=451.733 E(IMPR)=95.255 E(VDW )=919.804 E(ELEC)=-14655.771 | | E(HARM)=105.351 E(CDIH)=0.641 E(NCS )=0.000 E(NOE )=7.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-12548.620 grad(E)=2.731 E(BOND)=342.146 E(ANGL)=188.878 | | E(DIHE)=451.632 E(IMPR)=95.411 E(VDW )=921.403 E(ELEC)=-14664.687 | | E(HARM)=108.570 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=7.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-12577.148 grad(E)=2.720 E(BOND)=340.632 E(ANGL)=190.132 | | E(DIHE)=450.803 E(IMPR)=95.300 E(VDW )=933.577 E(ELEC)=-14727.566 | | E(HARM)=132.202 E(CDIH)=0.251 E(NCS )=0.000 E(NOE )=7.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-12577.148 grad(E)=2.707 E(BOND)=340.539 E(ANGL)=190.100 | | E(DIHE)=450.807 E(IMPR)=95.297 E(VDW )=933.511 E(ELEC)=-14727.251 | | E(HARM)=132.076 E(CDIH)=0.252 E(NCS )=0.000 E(NOE )=7.520 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-12601.367 grad(E)=2.709 E(BOND)=324.319 E(ANGL)=186.360 | | E(DIHE)=450.224 E(IMPR)=94.996 E(VDW )=948.661 E(ELEC)=-14770.787 | | E(HARM)=156.583 E(CDIH)=0.345 E(NCS )=0.000 E(NOE )=7.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-12601.949 grad(E)=2.324 E(BOND)=323.669 E(ANGL)=186.261 | | E(DIHE)=450.298 E(IMPR)=94.973 E(VDW )=946.471 E(ELEC)=-14764.921 | | E(HARM)=153.148 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=7.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-12623.252 grad(E)=2.122 E(BOND)=319.379 E(ANGL)=186.549 | | E(DIHE)=449.742 E(IMPR)=92.913 E(VDW )=956.585 E(ELEC)=-14805.953 | | E(HARM)=168.888 E(CDIH)=0.546 E(NCS )=0.000 E(NOE )=8.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-12623.701 grad(E)=2.445 E(BOND)=320.993 E(ANGL)=187.067 | | E(DIHE)=449.651 E(IMPR)=92.617 E(VDW )=958.411 E(ELEC)=-14812.896 | | E(HARM)=171.658 E(CDIH)=0.641 E(NCS )=0.000 E(NOE )=8.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-12648.277 grad(E)=2.352 E(BOND)=324.202 E(ANGL)=185.056 | | E(DIHE)=448.890 E(IMPR)=90.186 E(VDW )=967.554 E(ELEC)=-14863.034 | | E(HARM)=189.651 E(CDIH)=0.621 E(NCS )=0.000 E(NOE )=8.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-12648.703 grad(E)=2.676 E(BOND)=326.918 E(ANGL)=185.410 | | E(DIHE)=448.778 E(IMPR)=89.898 E(VDW )=969.069 E(ELEC)=-14870.628 | | E(HARM)=192.508 E(CDIH)=0.661 E(NCS )=0.000 E(NOE )=8.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-12673.840 grad(E)=2.253 E(BOND)=330.804 E(ANGL)=185.454 | | E(DIHE)=447.832 E(IMPR)=86.983 E(VDW )=977.571 E(ELEC)=-14925.868 | | E(HARM)=212.910 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=9.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-12673.841 grad(E)=2.264 E(BOND)=330.917 E(ANGL)=185.480 | | E(DIHE)=447.827 E(IMPR)=86.971 E(VDW )=977.621 E(ELEC)=-14926.160 | | E(HARM)=213.023 E(CDIH)=0.963 E(NCS )=0.000 E(NOE )=9.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-12692.590 grad(E)=2.326 E(BOND)=338.399 E(ANGL)=189.618 | | E(DIHE)=446.877 E(IMPR)=85.825 E(VDW )=980.189 E(ELEC)=-14969.317 | | E(HARM)=225.383 E(CDIH)=0.592 E(NCS )=0.000 E(NOE )=9.844 | | 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= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-12692.710 grad(E)=2.508 E(BOND)=340.204 E(ANGL)=190.217 | | E(DIHE)=446.796 E(IMPR)=85.745 E(VDW )=980.451 E(ELEC)=-14973.078 | | E(HARM)=226.506 E(CDIH)=0.570 E(NCS )=0.000 E(NOE )=9.878 | | 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= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-12715.939 grad(E)=1.985 E(BOND)=337.773 E(ANGL)=194.271 | | E(DIHE)=445.427 E(IMPR)=84.472 E(VDW )=981.530 E(ELEC)=-15008.047 | | E(HARM)=238.371 E(CDIH)=0.360 E(NCS )=0.000 E(NOE )=9.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-12717.248 grad(E)=2.424 E(BOND)=341.005 E(ANGL)=196.573 | | E(DIHE)=445.023 E(IMPR)=84.182 E(VDW )=982.121 E(ELEC)=-15018.596 | | E(HARM)=242.164 E(CDIH)=0.334 E(NCS )=0.000 E(NOE )=9.945 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-12738.241 grad(E)=2.479 E(BOND)=334.040 E(ANGL)=198.121 | | E(DIHE)=443.450 E(IMPR)=83.982 E(VDW )=983.932 E(ELEC)=-15047.028 | | E(HARM)=255.146 E(CDIH)=0.219 E(NCS )=0.000 E(NOE )=9.898 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4288 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4288 atoms have been selected out of 4288 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1614 atoms have been selected out of 4288 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 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= 12864 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 35.66114 -14.90755 -8.11447 velocity [A/ps] : -0.01127 -0.00094 -0.00576 ang. mom. [amu A/ps] : 1699.37907 63211.35758 -42066.34740 kin. ener. [Kcal/mol] : 0.04125 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 35.66114 -14.90755 -8.11447 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)=-11736.771 E(kin)=1256.616 temperature=98.314 | | Etotal =-12993.387 grad(E)=2.570 E(BOND)=334.040 E(ANGL)=198.121 | | E(DIHE)=443.450 E(IMPR)=83.982 E(VDW )=983.932 E(ELEC)=-15047.028 | | E(HARM)=0.000 E(CDIH)=0.219 E(NCS )=0.000 E(NOE )=9.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 380920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 381115 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10568.850 E(kin)=1103.902 temperature=86.366 | | Etotal =-11672.752 grad(E)=16.368 E(BOND)=752.654 E(ANGL)=418.160 | | E(DIHE)=439.626 E(IMPR)=93.716 E(VDW )=959.589 E(ELEC)=-14763.657 | | E(HARM)=414.185 E(CDIH)=0.863 E(NCS )=0.000 E(NOE )=12.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11012.450 E(kin)=1089.859 temperature=85.268 | | Etotal =-12102.309 grad(E)=13.213 E(BOND)=576.355 E(ANGL)=358.574 | | E(DIHE)=441.936 E(IMPR)=89.689 E(VDW )=1013.749 E(ELEC)=-14922.155 | | E(HARM)=326.398 E(CDIH)=1.050 E(NCS )=0.000 E(NOE )=12.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=369.177 E(kin)=131.620 temperature=10.298 | | Etotal =305.904 grad(E)=2.365 E(BOND)=76.666 E(ANGL)=58.006 | | E(DIHE)=0.891 E(IMPR)=2.324 E(VDW )=36.557 E(ELEC)=110.280 | | E(HARM)=146.675 E(CDIH)=0.436 E(NCS )=0.000 E(NOE )=1.189 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 381296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 381505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 381432 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10697.977 E(kin)=1307.389 temperature=102.287 | | Etotal =-12005.366 grad(E)=15.231 E(BOND)=551.164 E(ANGL)=433.486 | | E(DIHE)=439.577 E(IMPR)=110.998 E(VDW )=1032.229 E(ELEC)=-14975.283 | | E(HARM)=389.336 E(CDIH)=1.019 E(NCS )=0.000 E(NOE )=12.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10610.562 E(kin)=1306.661 temperature=102.230 | | Etotal =-11917.223 grad(E)=14.432 E(BOND)=607.757 E(ANGL)=397.122 | | E(DIHE)=437.302 E(IMPR)=103.467 E(VDW )=997.899 E(ELEC)=-14894.842 | | E(HARM)=420.485 E(CDIH)=0.943 E(NCS )=0.000 E(NOE )=12.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.239 E(kin)=99.775 temperature=7.806 | | Etotal =108.936 grad(E)=1.741 E(BOND)=70.522 E(ANGL)=49.838 | | E(DIHE)=1.073 E(IMPR)=5.506 E(VDW )=22.741 E(ELEC)=84.368 | | E(HARM)=24.503 E(CDIH)=0.351 E(NCS )=0.000 E(NOE )=1.110 | | E(COUP)=0.000 E(CARB)=0.000 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)=-10811.506 E(kin)=1198.260 temperature=93.749 | | Etotal =-12009.766 grad(E)=13.822 E(BOND)=592.056 E(ANGL)=377.848 | | E(DIHE)=439.619 E(IMPR)=96.578 E(VDW )=1005.824 E(ELEC)=-14908.499 | | E(HARM)=373.441 E(CDIH)=0.996 E(NCS )=0.000 E(NOE )=12.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=331.120 E(kin)=159.343 temperature=12.467 | | Etotal =247.561 grad(E)=2.164 E(BOND)=75.313 E(ANGL)=57.408 | | E(DIHE)=2.518 E(IMPR)=8.082 E(VDW )=31.458 E(ELEC)=99.128 | | E(HARM)=115.196 E(CDIH)=0.399 E(NCS )=0.000 E(NOE )=1.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 381175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 380921 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10711.452 E(kin)=1340.182 temperature=104.852 | | Etotal =-12051.634 grad(E)=13.142 E(BOND)=571.293 E(ANGL)=349.083 | | E(DIHE)=441.005 E(IMPR)=97.883 E(VDW )=986.659 E(ELEC)=-14916.641 | | E(HARM)=403.795 E(CDIH)=1.012 E(NCS )=0.000 E(NOE )=14.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10719.311 E(kin)=1281.878 temperature=100.291 | | Etotal =-12001.189 grad(E)=14.043 E(BOND)=592.492 E(ANGL)=388.965 | | E(DIHE)=440.487 E(IMPR)=101.851 E(VDW )=1010.910 E(ELEC)=-14933.666 | | E(HARM)=383.505 E(CDIH)=0.994 E(NCS )=0.000 E(NOE )=13.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.519 E(kin)=81.358 temperature=6.365 | | Etotal =77.922 grad(E)=1.386 E(BOND)=60.294 E(ANGL)=35.043 | | E(DIHE)=0.915 E(IMPR)=3.657 E(VDW )=13.565 E(ELEC)=19.500 | | E(HARM)=12.097 E(CDIH)=0.474 E(NCS )=0.000 E(NOE )=1.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10780.774 E(kin)=1226.133 temperature=95.929 | | Etotal =-12006.907 grad(E)=13.896 E(BOND)=592.201 E(ANGL)=381.554 | | E(DIHE)=439.908 E(IMPR)=98.336 E(VDW )=1007.519 E(ELEC)=-14916.888 | | E(HARM)=376.796 E(CDIH)=0.995 E(NCS )=0.000 E(NOE )=12.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=273.940 E(kin)=143.830 temperature=11.253 | | Etotal =207.118 grad(E)=1.943 E(BOND)=70.663 E(ANGL)=51.322 | | E(DIHE)=2.162 E(IMPR)=7.361 E(VDW )=26.959 E(ELEC)=82.573 | | E(HARM)=94.435 E(CDIH)=0.426 E(NCS )=0.000 E(NOE )=1.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 381052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 381263 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10788.662 E(kin)=1230.824 temperature=96.296 | | Etotal =-12019.487 grad(E)=14.346 E(BOND)=616.046 E(ANGL)=391.316 | | E(DIHE)=440.511 E(IMPR)=91.216 E(VDW )=1018.722 E(ELEC)=-14968.808 | | E(HARM)=378.298 E(CDIH)=1.004 E(NCS )=0.000 E(NOE )=12.208 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10755.664 E(kin)=1289.895 temperature=100.918 | | Etotal =-12045.559 grad(E)=13.981 E(BOND)=582.520 E(ANGL)=377.222 | | E(DIHE)=441.211 E(IMPR)=95.021 E(VDW )=1002.640 E(ELEC)=-14950.780 | | E(HARM)=393.586 E(CDIH)=0.949 E(NCS )=0.000 E(NOE )=12.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.163 E(kin)=55.727 temperature=4.360 | | Etotal =53.970 grad(E)=0.806 E(BOND)=46.306 E(ANGL)=22.662 | | E(DIHE)=0.899 E(IMPR)=3.222 E(VDW )=6.538 E(ELEC)=18.555 | | E(HARM)=12.205 E(CDIH)=0.342 E(NCS )=0.000 E(NOE )=1.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10774.497 E(kin)=1242.073 temperature=97.177 | | Etotal =-12016.570 grad(E)=13.917 E(BOND)=589.781 E(ANGL)=380.471 | | E(DIHE)=440.234 E(IMPR)=97.507 E(VDW )=1006.299 E(ELEC)=-14925.361 | | E(HARM)=380.993 E(CDIH)=0.984 E(NCS )=0.000 E(NOE )=12.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=237.681 E(kin)=130.590 temperature=10.217 | | Etotal =182.158 grad(E)=1.730 E(BOND)=65.563 E(ANGL)=45.906 | | E(DIHE)=2.007 E(IMPR)=6.730 E(VDW )=23.670 E(ELEC)=73.588 | | E(HARM)=82.332 E(CDIH)=0.407 E(NCS )=0.000 E(NOE )=1.262 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 35.66172 -14.90698 -8.11631 velocity [A/ps] : -0.00822 -0.01433 -0.02768 ang. mom. [amu A/ps] : 41081.10269-101566.76973 234398.66505 kin. ener. [Kcal/mol] : 0.26626 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: 4288 atoms have been selected out of 4288 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4288 atoms have been selected out of 4288 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1614 atoms have been selected out of 4288 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 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= 12864 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 35.66172 -14.90698 -8.11631 velocity [A/ps] : -0.00482 0.03605 0.01262 ang. mom. [amu A/ps] : -43611.56155-137602.87912 -68913.56941 kin. ener. [Kcal/mol] : 0.37970 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 35.66172 -14.90698 -8.11631 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)=-9798.590 E(kin)=2599.195 temperature=203.354 | | Etotal =-12397.785 grad(E)=14.062 E(BOND)=616.046 E(ANGL)=391.316 | | E(DIHE)=440.511 E(IMPR)=91.216 E(VDW )=1018.722 E(ELEC)=-14968.808 | | E(HARM)=0.000 E(CDIH)=1.004 E(NCS )=0.000 E(NOE )=12.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 381516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 381660 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8129.580 E(kin)=2406.182 temperature=188.253 | | Etotal =-10535.762 grad(E)=23.457 E(BOND)=1099.824 E(ANGL)=697.063 | | E(DIHE)=438.925 E(IMPR)=98.859 E(VDW )=941.003 E(ELEC)=-14557.955 | | E(HARM)=729.582 E(CDIH)=2.475 E(NCS )=0.000 E(NOE )=14.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8791.529 E(kin)=2284.312 temperature=178.719 | | Etotal =-11075.841 grad(E)=20.937 E(BOND)=928.078 E(ANGL)=601.061 | | E(DIHE)=440.163 E(IMPR)=95.447 E(VDW )=1024.429 E(ELEC)=-14791.214 | | E(HARM)=610.662 E(CDIH)=1.533 E(NCS )=0.000 E(NOE )=14.001 | | 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 50 steps ----------------------- | E(kin)+E(total)=552.766 E(kin)=171.819 temperature=13.443 | | Etotal =471.899 grad(E)=2.043 E(BOND)=97.925 E(ANGL)=77.020 | | E(DIHE)=1.195 E(IMPR)=3.178 E(VDW )=53.004 E(ELEC)=144.669 | | E(HARM)=262.985 E(CDIH)=0.879 E(NCS )=0.000 E(NOE )=1.980 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 381932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 382015 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8184.001 E(kin)=2572.317 temperature=201.251 | | Etotal =-10756.317 grad(E)=23.466 E(BOND)=973.711 E(ANGL)=707.287 | | E(DIHE)=437.925 E(IMPR)=97.517 E(VDW )=1109.395 E(ELEC)=-14790.589 | | E(HARM)=691.220 E(CDIH)=1.452 E(NCS )=0.000 E(NOE )=15.766 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8151.678 E(kin)=2570.975 temperature=201.146 | | Etotal =-10722.653 grad(E)=22.411 E(BOND)=1009.105 E(ANGL)=659.848 | | E(DIHE)=438.299 E(IMPR)=95.809 E(VDW )=1025.022 E(ELEC)=-14687.309 | | E(HARM)=717.907 E(CDIH)=1.623 E(NCS )=0.000 E(NOE )=17.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.501 E(kin)=100.719 temperature=7.880 | | Etotal =99.318 grad(E)=1.297 E(BOND)=67.469 E(ANGL)=59.282 | | E(DIHE)=1.902 E(IMPR)=1.587 E(VDW )=51.087 E(ELEC)=78.100 | | E(HARM)=28.717 E(CDIH)=0.877 E(NCS )=0.000 E(NOE )=2.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8471.604 E(kin)=2427.643 temperature=189.932 | | Etotal =-10899.247 grad(E)=21.674 E(BOND)=968.591 E(ANGL)=630.455 | | E(DIHE)=439.231 E(IMPR)=95.628 E(VDW )=1024.725 E(ELEC)=-14739.261 | | E(HARM)=664.284 E(CDIH)=1.578 E(NCS )=0.000 E(NOE )=15.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=505.310 E(kin)=200.940 temperature=15.721 | | Etotal =384.008 grad(E)=1.863 E(BOND)=93.338 E(ANGL)=74.748 | | E(DIHE)=1.841 E(IMPR)=2.518 E(VDW )=52.055 E(ELEC)=127.332 | | E(HARM)=194.598 E(CDIH)=0.879 E(NCS )=0.000 E(NOE )=2.551 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 381945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 381541 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8121.782 E(kin)=2545.253 temperature=199.134 | | Etotal =-10667.035 grad(E)=22.416 E(BOND)=1025.443 E(ANGL)=653.833 | | E(DIHE)=443.441 E(IMPR)=103.627 E(VDW )=994.452 E(ELEC)=-14660.533 | | E(HARM)=756.529 E(CDIH)=1.248 E(NCS )=0.000 E(NOE )=14.924 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8194.648 E(kin)=2544.570 temperature=199.081 | | Etotal =-10739.218 grad(E)=22.269 E(BOND)=1002.998 E(ANGL)=663.802 | | E(DIHE)=436.001 E(IMPR)=101.557 E(VDW )=1051.618 E(ELEC)=-14718.801 | | E(HARM)=703.553 E(CDIH)=2.255 E(NCS )=0.000 E(NOE )=17.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.242 E(kin)=84.486 temperature=6.610 | | Etotal =92.605 grad(E)=1.029 E(BOND)=61.531 E(ANGL)=43.349 | | E(DIHE)=2.281 E(IMPR)=4.210 E(VDW )=33.130 E(ELEC)=39.525 | | E(HARM)=37.827 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=2.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8379.285 E(kin)=2466.619 temperature=192.982 | | Etotal =-10845.904 grad(E)=21.872 E(BOND)=980.060 E(ANGL)=641.570 | | E(DIHE)=438.154 E(IMPR)=97.604 E(VDW )=1033.689 E(ELEC)=-14732.441 | | E(HARM)=677.374 E(CDIH)=1.803 E(NCS )=0.000 E(NOE )=16.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=433.148 E(kin)=179.821 temperature=14.069 | | Etotal =326.891 grad(E)=1.657 E(BOND)=85.634 E(ANGL)=67.811 | | E(DIHE)=2.512 E(IMPR)=4.237 E(VDW )=48.302 E(ELEC)=106.877 | | E(HARM)=161.447 E(CDIH)=1.161 E(NCS )=0.000 E(NOE )=2.748 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 381562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 381561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8259.063 E(kin)=2581.057 temperature=201.935 | | Etotal =-10840.120 grad(E)=21.492 E(BOND)=976.406 E(ANGL)=637.322 | | E(DIHE)=441.154 E(IMPR)=96.276 E(VDW )=1029.990 E(ELEC)=-14725.455 | | E(HARM)=682.544 E(CDIH)=1.733 E(NCS )=0.000 E(NOE )=19.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8201.171 E(kin)=2580.163 temperature=201.865 | | Etotal =-10781.334 grad(E)=22.228 E(BOND)=992.795 E(ANGL)=658.968 | | E(DIHE)=440.948 E(IMPR)=99.318 E(VDW )=1014.226 E(ELEC)=-14696.554 | | E(HARM)=691.708 E(CDIH)=1.577 E(NCS )=0.000 E(NOE )=15.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.969 E(kin)=58.217 temperature=4.555 | | Etotal =66.005 grad(E)=0.652 E(BOND)=44.201 E(ANGL)=29.280 | | E(DIHE)=2.301 E(IMPR)=3.997 E(VDW )=18.657 E(ELEC)=35.133 | | E(HARM)=21.942 E(CDIH)=0.559 E(NCS )=0.000 E(NOE )=1.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8334.757 E(kin)=2495.005 temperature=195.203 | | Etotal =-10829.761 grad(E)=21.961 E(BOND)=983.244 E(ANGL)=645.920 | | E(DIHE)=438.853 E(IMPR)=98.033 E(VDW )=1028.824 E(ELEC)=-14723.469 | | E(HARM)=680.958 E(CDIH)=1.747 E(NCS )=0.000 E(NOE )=16.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=383.653 E(kin)=165.880 temperature=12.978 | | Etotal =286.381 grad(E)=1.480 E(BOND)=77.580 E(ANGL)=60.990 | | E(DIHE)=2.742 E(IMPR)=4.243 E(VDW )=43.679 E(ELEC)=95.483 | | E(HARM)=140.384 E(CDIH)=1.048 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 35.65988 -14.90420 -8.11487 velocity [A/ps] : -0.00384 -0.01287 -0.03093 ang. mom. [amu A/ps] : 17143.26261 15570.11221 15096.42056 kin. ener. [Kcal/mol] : 0.29129 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: 4288 atoms have been selected out of 4288 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4288 atoms have been selected out of 4288 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1614 atoms have been selected out of 4288 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 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= 12864 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 35.65988 -14.90420 -8.11487 velocity [A/ps] : 0.00802 -0.01801 0.00177 ang. mom. [amu A/ps] :-160149.19291-184772.30168 -35598.43711 kin. ener. [Kcal/mol] : 0.10039 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 35.65988 -14.90420 -8.11487 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)=-7677.589 E(kin)=3845.075 temperature=300.829 | | Etotal =-11522.664 grad(E)=21.055 E(BOND)=976.406 E(ANGL)=637.322 | | E(DIHE)=441.154 E(IMPR)=96.276 E(VDW )=1029.990 E(ELEC)=-14725.455 | | E(HARM)=0.000 E(CDIH)=1.733 E(NCS )=0.000 E(NOE )=19.910 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 381459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 381783 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5554.140 E(kin)=3677.877 temperature=287.748 | | Etotal =-9232.017 grad(E)=28.754 E(BOND)=1554.655 E(ANGL)=930.460 | | E(DIHE)=435.299 E(IMPR)=112.924 E(VDW )=913.916 E(ELEC)=-14308.281 | | E(HARM)=1108.976 E(CDIH)=1.705 E(NCS )=0.000 E(NOE )=18.329 | | 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)=-6418.150 E(kin)=3485.678 temperature=272.710 | | Etotal =-9903.828 grad(E)=26.649 E(BOND)=1317.650 E(ANGL)=865.725 | | E(DIHE)=441.330 E(IMPR)=100.200 E(VDW )=1034.942 E(ELEC)=-14542.957 | | E(HARM)=859.131 E(CDIH)=1.436 E(NCS )=0.000 E(NOE )=18.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=707.975 E(kin)=189.312 temperature=14.811 | | Etotal =610.201 grad(E)=1.696 E(BOND)=109.660 E(ANGL)=83.705 | | E(DIHE)=3.797 E(IMPR)=5.872 E(VDW )=78.406 E(ELEC)=171.386 | | E(HARM)=373.546 E(CDIH)=0.558 E(NCS )=0.000 E(NOE )=3.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 382170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 382524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 382451 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5583.868 E(kin)=3783.980 temperature=296.049 | | Etotal =-9367.848 grad(E)=29.286 E(BOND)=1435.007 E(ANGL)=1061.690 | | E(DIHE)=438.035 E(IMPR)=109.068 E(VDW )=1148.889 E(ELEC)=-14591.028 | | E(HARM)=1005.593 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=23.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5555.284 E(kin)=3843.732 temperature=300.724 | | Etotal =-9399.016 grad(E)=28.237 E(BOND)=1434.593 E(ANGL)=951.563 | | E(DIHE)=437.760 E(IMPR)=108.441 E(VDW )=1003.797 E(ELEC)=-14390.957 | | E(HARM)=1032.997 E(CDIH)=2.691 E(NCS )=0.000 E(NOE )=20.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.323 E(kin)=85.439 temperature=6.684 | | Etotal =84.989 grad(E)=0.910 E(BOND)=69.961 E(ANGL)=55.065 | | E(DIHE)=2.362 E(IMPR)=4.735 E(VDW )=62.856 E(ELEC)=91.497 | | E(HARM)=17.354 E(CDIH)=1.251 E(NCS )=0.000 E(NOE )=3.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5986.717 E(kin)=3664.705 temperature=286.717 | | Etotal =-9651.422 grad(E)=27.443 E(BOND)=1376.122 E(ANGL)=908.644 | | E(DIHE)=439.545 E(IMPR)=104.320 E(VDW )=1019.370 E(ELEC)=-14466.957 | | E(HARM)=946.064 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=19.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=660.997 E(kin)=231.560 temperature=18.117 | | Etotal =503.481 grad(E)=1.576 E(BOND)=108.990 E(ANGL)=82.833 | | E(DIHE)=3.631 E(IMPR)=6.740 E(VDW )=72.744 E(ELEC)=156.998 | | E(HARM)=278.346 E(CDIH)=1.154 E(NCS )=0.000 E(NOE )=3.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 382350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 381885 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5614.728 E(kin)=3835.251 temperature=300.060 | | Etotal =-9449.979 grad(E)=28.144 E(BOND)=1390.861 E(ANGL)=955.014 | | E(DIHE)=443.147 E(IMPR)=111.125 E(VDW )=1017.494 E(ELEC)=-14414.461 | | E(HARM)=1023.198 E(CDIH)=2.192 E(NCS )=0.000 E(NOE )=21.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5624.567 E(kin)=3839.401 temperature=300.385 | | Etotal =-9463.968 grad(E)=28.092 E(BOND)=1418.053 E(ANGL)=954.501 | | E(DIHE)=440.103 E(IMPR)=107.418 E(VDW )=1065.519 E(ELEC)=-14457.637 | | E(HARM)=983.347 E(CDIH)=1.890 E(NCS )=0.000 E(NOE )=22.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.617 E(kin)=72.551 temperature=5.676 | | Etotal =74.243 grad(E)=0.817 E(BOND)=54.413 E(ANGL)=47.058 | | E(DIHE)=2.194 E(IMPR)=2.160 E(VDW )=56.419 E(ELEC)=56.237 | | E(HARM)=27.702 E(CDIH)=1.193 E(NCS )=0.000 E(NOE )=2.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5866.000 E(kin)=3722.937 temperature=291.273 | | Etotal =-9588.937 grad(E)=27.659 E(BOND)=1390.099 E(ANGL)=923.930 | | E(DIHE)=439.731 E(IMPR)=105.353 E(VDW )=1034.753 E(ELEC)=-14463.850 | | E(HARM)=958.492 E(CDIH)=2.006 E(NCS )=0.000 E(NOE )=20.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=566.284 E(kin)=210.436 temperature=16.464 | | Etotal =422.660 grad(E)=1.404 E(BOND)=96.420 E(ANGL)=76.024 | | E(DIHE)=3.235 E(IMPR)=5.829 E(VDW )=71.149 E(ELEC)=132.310 | | E(HARM)=228.507 E(CDIH)=1.170 E(NCS )=0.000 E(NOE )=3.435 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 381665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 381452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 381563 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5699.694 E(kin)=3952.000 temperature=309.194 | | Etotal =-9651.694 grad(E)=26.882 E(BOND)=1374.102 E(ANGL)=870.516 | | E(DIHE)=445.882 E(IMPR)=102.977 E(VDW )=1074.884 E(ELEC)=-14485.938 | | E(HARM)=944.310 E(CDIH)=1.886 E(NCS )=0.000 E(NOE )=19.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5640.491 E(kin)=3851.320 temperature=301.317 | | Etotal =-9491.811 grad(E)=27.989 E(BOND)=1412.291 E(ANGL)=931.576 | | E(DIHE)=446.158 E(IMPR)=109.873 E(VDW )=1020.432 E(ELEC)=-14434.727 | | E(HARM)=995.578 E(CDIH)=2.683 E(NCS )=0.000 E(NOE )=24.326 | | 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 50 steps ----------------------- | E(kin)+E(total)=19.741 E(kin)=63.614 temperature=4.977 | | Etotal =69.284 grad(E)=0.703 E(BOND)=54.432 E(ANGL)=41.259 | | E(DIHE)=1.391 E(IMPR)=3.944 E(VDW )=22.847 E(ELEC)=35.606 | | E(HARM)=24.388 E(CDIH)=1.287 E(NCS )=0.000 E(NOE )=3.628 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5809.623 E(kin)=3755.032 temperature=293.784 | | Etotal =-9564.656 grad(E)=27.742 E(BOND)=1395.647 E(ANGL)=925.841 | | E(DIHE)=441.338 E(IMPR)=106.483 E(VDW )=1031.173 E(ELEC)=-14456.570 | | E(HARM)=967.763 E(CDIH)=2.175 E(NCS )=0.000 E(NOE )=21.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=500.140 E(kin)=193.170 temperature=15.113 | | Etotal =370.067 grad(E)=1.274 E(BOND)=88.350 E(ANGL)=69.075 | | E(DIHE)=4.009 E(IMPR)=5.762 E(VDW )=62.973 E(ELEC)=116.642 | | E(HARM)=198.918 E(CDIH)=1.236 E(NCS )=0.000 E(NOE )=3.849 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 35.65855 -14.90920 -8.10889 velocity [A/ps] : 0.00815 0.00352 0.03872 ang. mom. [amu A/ps] :-122970.23961 179128.22527-164057.05649 kin. ener. [Kcal/mol] : 0.40431 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: 4288 atoms have been selected out of 4288 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4288 atoms have been selected out of 4288 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1614 atoms have been selected out of 4288 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 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= 12864 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 35.65855 -14.90920 -8.10889 velocity [A/ps] : -0.02698 0.03359 0.01410 ang. mom. [amu A/ps] : -3623.33384-162320.77305 116589.00122 kin. ener. [Kcal/mol] : 0.52652 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 35.65855 -14.90920 -8.10889 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)=-5489.163 E(kin)=5106.841 temperature=399.546 | | Etotal =-10596.004 grad(E)=26.444 E(BOND)=1374.102 E(ANGL)=870.516 | | E(DIHE)=445.882 E(IMPR)=102.977 E(VDW )=1074.884 E(ELEC)=-14485.938 | | E(HARM)=0.000 E(CDIH)=1.886 E(NCS )=0.000 E(NOE )=19.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 381759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 381824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 382190 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2917.953 E(kin)=4943.740 temperature=386.785 | | Etotal =-7861.694 grad(E)=33.804 E(BOND)=1876.059 E(ANGL)=1275.484 | | E(DIHE)=448.783 E(IMPR)=118.533 E(VDW )=880.148 E(ELEC)=-13894.338 | | E(HARM)=1404.761 E(CDIH)=4.199 E(NCS )=0.000 E(NOE )=24.677 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4020.643 E(kin)=4690.811 temperature=366.997 | | Etotal =-8711.454 grad(E)=31.494 E(BOND)=1682.903 E(ANGL)=1131.141 | | E(DIHE)=448.027 E(IMPR)=110.382 E(VDW )=1020.100 E(ELEC)=-14203.749 | | E(HARM)=1077.898 E(CDIH)=2.411 E(NCS )=0.000 E(NOE )=19.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=860.780 E(kin)=216.783 temperature=16.961 | | Etotal =770.065 grad(E)=1.803 E(BOND)=123.403 E(ANGL)=104.670 | | E(DIHE)=1.596 E(IMPR)=6.391 E(VDW )=107.610 E(ELEC)=212.160 | | E(HARM)=476.938 E(CDIH)=1.388 E(NCS )=0.000 E(NOE )=5.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 382468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 382650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 382602 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2937.056 E(kin)=5079.933 temperature=397.441 | | Etotal =-8016.990 grad(E)=34.373 E(BOND)=1827.550 E(ANGL)=1348.224 | | E(DIHE)=443.087 E(IMPR)=109.624 E(VDW )=1104.927 E(ELEC)=-14161.387 | | E(HARM)=1283.807 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=23.991 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2897.676 E(kin)=5120.714 temperature=400.631 | | Etotal =-8018.390 grad(E)=33.361 E(BOND)=1851.979 E(ANGL)=1247.467 | | E(DIHE)=445.964 E(IMPR)=111.359 E(VDW )=999.416 E(ELEC)=-13998.665 | | E(HARM)=1297.637 E(CDIH)=2.682 E(NCS )=0.000 E(NOE )=23.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.238 E(kin)=102.077 temperature=7.986 | | Etotal =105.929 grad(E)=1.080 E(BOND)=64.604 E(ANGL)=75.523 | | E(DIHE)=1.925 E(IMPR)=2.920 E(VDW )=57.797 E(ELEC)=69.003 | | E(HARM)=32.932 E(CDIH)=1.197 E(NCS )=0.000 E(NOE )=1.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3459.160 E(kin)=4905.762 temperature=383.814 | | Etotal =-8364.922 grad(E)=32.428 E(BOND)=1767.441 E(ANGL)=1189.304 | | E(DIHE)=446.996 E(IMPR)=110.871 E(VDW )=1009.758 E(ELEC)=-14101.207 | | E(HARM)=1187.768 E(CDIH)=2.546 E(NCS )=0.000 E(NOE )=21.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=828.315 E(kin)=273.700 temperature=21.414 | | Etotal =649.765 grad(E)=1.755 E(BOND)=129.799 E(ANGL)=108.225 | | E(DIHE)=2.047 E(IMPR)=4.993 E(VDW )=86.989 E(ELEC)=188.153 | | E(HARM)=355.455 E(CDIH)=1.303 E(NCS )=0.000 E(NOE )=4.443 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 382595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 382334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 381955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 381843 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2927.939 E(kin)=5122.716 temperature=400.788 | | Etotal =-8050.655 grad(E)=32.966 E(BOND)=1872.098 E(ANGL)=1201.732 | | E(DIHE)=440.479 E(IMPR)=114.463 E(VDW )=998.068 E(ELEC)=-14003.560 | | E(HARM)=1303.633 E(CDIH)=2.627 E(NCS )=0.000 E(NOE )=19.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2949.031 E(kin)=5110.526 temperature=399.834 | | Etotal =-8059.557 grad(E)=33.208 E(BOND)=1832.887 E(ANGL)=1245.088 | | E(DIHE)=442.322 E(IMPR)=110.243 E(VDW )=1050.160 E(ELEC)=-14045.552 | | E(HARM)=1277.075 E(CDIH)=3.141 E(NCS )=0.000 E(NOE )=25.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.308 E(kin)=80.459 temperature=6.295 | | Etotal =81.735 grad(E)=0.872 E(BOND)=47.703 E(ANGL)=55.156 | | E(DIHE)=1.309 E(IMPR)=3.054 E(VDW )=48.535 E(ELEC)=60.556 | | E(HARM)=13.306 E(CDIH)=1.195 E(NCS )=0.000 E(NOE )=2.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3289.117 E(kin)=4974.017 temperature=389.154 | | Etotal =-8263.133 grad(E)=32.688 E(BOND)=1789.256 E(ANGL)=1207.899 | | E(DIHE)=445.438 E(IMPR)=110.662 E(VDW )=1023.225 E(ELEC)=-14082.655 | | E(HARM)=1217.537 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=22.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=717.833 E(kin)=247.823 temperature=19.389 | | Etotal =551.735 grad(E)=1.563 E(BOND)=113.763 E(ANGL)=97.540 | | E(DIHE)=2.867 E(IMPR)=4.452 E(VDW )=78.694 E(ELEC)=159.724 | | E(HARM)=293.366 E(CDIH)=1.299 E(NCS )=0.000 E(NOE )=4.255 | | 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 381691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 381543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 381475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 381725 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3151.098 E(kin)=5297.870 temperature=414.492 | | Etotal =-8448.968 grad(E)=31.766 E(BOND)=1697.860 E(ANGL)=1158.713 | | E(DIHE)=443.527 E(IMPR)=105.774 E(VDW )=1013.819 E(ELEC)=-14101.217 | | E(HARM)=1210.344 E(CDIH)=3.743 E(NCS )=0.000 E(NOE )=18.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3014.809 E(kin)=5153.774 temperature=403.218 | | Etotal =-8168.584 grad(E)=33.079 E(BOND)=1828.781 E(ANGL)=1215.938 | | E(DIHE)=446.398 E(IMPR)=111.431 E(VDW )=1030.721 E(ELEC)=-14114.981 | | E(HARM)=1288.957 E(CDIH)=2.184 E(NCS )=0.000 E(NOE )=21.987 | | 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)=60.302 E(kin)=68.540 temperature=5.362 | | Etotal =101.969 grad(E)=0.669 E(BOND)=55.193 E(ANGL)=41.777 | | E(DIHE)=4.563 E(IMPR)=2.987 E(VDW )=13.047 E(ELEC)=49.696 | | E(HARM)=37.856 E(CDIH)=1.045 E(NCS )=0.000 E(NOE )=5.496 | | 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)=-3220.540 E(kin)=5018.956 temperature=392.670 | | Etotal =-8239.496 grad(E)=32.786 E(BOND)=1799.137 E(ANGL)=1209.908 | | E(DIHE)=445.678 E(IMPR)=110.854 E(VDW )=1025.099 E(ELEC)=-14090.737 | | E(HARM)=1235.392 E(CDIH)=2.605 E(NCS )=0.000 E(NOE )=22.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=633.625 E(kin)=230.858 temperature=18.062 | | Etotal =482.270 grad(E)=1.404 E(BOND)=103.736 E(ANGL)=87.086 | | E(DIHE)=3.397 E(IMPR)=4.148 E(VDW )=68.539 E(ELEC)=141.234 | | E(HARM)=256.637 E(CDIH)=1.264 E(NCS )=0.000 E(NOE )=4.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 35.65364 -14.90862 -8.11420 velocity [A/ps] : -0.01147 0.01070 0.04324 ang. mom. [amu A/ps] : -52916.36740-303824.26102 77299.25180 kin. ener. [Kcal/mol] : 0.54219 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: 4288 atoms have been selected out of 4288 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4288 atoms have been selected out of 4288 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1614 atoms have been selected out of 4288 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 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= 12864 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 35.65364 -14.90862 -8.11420 velocity [A/ps] : 0.03096 0.01425 -0.02215 ang. mom. [amu A/ps] : 29001.67452-211737.29454 14736.36252 kin. ener. [Kcal/mol] : 0.42331 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 35.65364 -14.90862 -8.11420 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)=-3402.670 E(kin)=6256.642 temperature=489.503 | | Etotal =-9659.312 grad(E)=31.285 E(BOND)=1697.860 E(ANGL)=1158.713 | | E(DIHE)=443.527 E(IMPR)=105.774 E(VDW )=1013.819 E(ELEC)=-14101.217 | | E(HARM)=0.000 E(CDIH)=3.743 E(NCS )=0.000 E(NOE )=18.467 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 381849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 381970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 382232 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-252.460 E(kin)=6223.122 temperature=486.881 | | Etotal =-6475.582 grad(E)=37.811 E(BOND)=2305.824 E(ANGL)=1493.419 | | E(DIHE)=447.778 E(IMPR)=133.876 E(VDW )=870.132 E(ELEC)=-13565.901 | | E(HARM)=1804.095 E(CDIH)=5.841 E(NCS )=0.000 E(NOE )=29.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1622.392 E(kin)=5873.628 temperature=459.537 | | Etotal =-7496.020 grad(E)=35.691 E(BOND)=2092.837 E(ANGL)=1376.483 | | E(DIHE)=446.664 E(IMPR)=120.907 E(VDW )=980.948 E(ELEC)=-13848.943 | | E(HARM)=1304.194 E(CDIH)=3.393 E(NCS )=0.000 E(NOE )=27.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1048.157 E(kin)=223.875 temperature=17.515 | | Etotal =940.186 grad(E)=1.652 E(BOND)=157.548 E(ANGL)=91.573 | | E(DIHE)=3.805 E(IMPR)=9.977 E(VDW )=63.362 E(ELEC)=164.015 | | E(HARM)=603.666 E(CDIH)=1.780 E(NCS )=0.000 E(NOE )=4.157 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 382363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 382430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 382083 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-320.047 E(kin)=6345.839 temperature=496.482 | | Etotal =-6665.886 grad(E)=38.206 E(BOND)=2293.148 E(ANGL)=1562.444 | | E(DIHE)=449.751 E(IMPR)=118.469 E(VDW )=1106.200 E(ELEC)=-13769.641 | | E(HARM)=1531.925 E(CDIH)=6.658 E(NCS )=0.000 E(NOE )=35.160 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-267.384 E(kin)=6406.075 temperature=501.195 | | Etotal =-6673.460 grad(E)=37.793 E(BOND)=2295.845 E(ANGL)=1546.903 | | E(DIHE)=449.382 E(IMPR)=125.007 E(VDW )=968.195 E(ELEC)=-13637.408 | | E(HARM)=1545.454 E(CDIH)=5.797 E(NCS )=0.000 E(NOE )=27.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.625 E(kin)=69.116 temperature=5.407 | | Etotal =80.022 grad(E)=0.359 E(BOND)=51.608 E(ANGL)=45.371 | | E(DIHE)=3.745 E(IMPR)=6.787 E(VDW )=78.964 E(ELEC)=58.743 | | E(HARM)=77.316 E(CDIH)=2.894 E(NCS )=0.000 E(NOE )=3.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-944.888 E(kin)=6139.852 temperature=480.366 | | Etotal =-7084.740 grad(E)=36.742 E(BOND)=2194.341 E(ANGL)=1461.693 | | E(DIHE)=448.023 E(IMPR)=122.957 E(VDW )=974.571 E(ELEC)=-13743.175 | | E(HARM)=1424.824 E(CDIH)=4.595 E(NCS )=0.000 E(NOE )=27.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1004.720 E(kin)=313.566 temperature=24.533 | | Etotal =783.791 grad(E)=1.592 E(BOND)=155.066 E(ANGL)=111.727 | | E(DIHE)=4.012 E(IMPR)=8.775 E(VDW )=71.872 E(ELEC)=162.366 | | E(HARM)=446.931 E(CDIH)=2.686 E(NCS )=0.000 E(NOE )=3.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 381911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 381885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 381591 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-360.146 E(kin)=6376.543 temperature=498.884 | | Etotal =-6736.690 grad(E)=37.886 E(BOND)=2250.731 E(ANGL)=1544.238 | | E(DIHE)=442.132 E(IMPR)=116.623 E(VDW )=944.785 E(ELEC)=-13582.202 | | E(HARM)=1504.290 E(CDIH)=6.114 E(NCS )=0.000 E(NOE )=36.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-315.931 E(kin)=6397.186 temperature=500.499 | | Etotal =-6713.117 grad(E)=37.819 E(BOND)=2294.911 E(ANGL)=1524.956 | | E(DIHE)=448.654 E(IMPR)=113.180 E(VDW )=1009.338 E(ELEC)=-13647.680 | | E(HARM)=1513.496 E(CDIH)=4.159 E(NCS )=0.000 E(NOE )=25.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.466 E(kin)=55.943 temperature=4.377 | | Etotal =60.530 grad(E)=0.417 E(BOND)=42.635 E(ANGL)=39.682 | | E(DIHE)=1.892 E(IMPR)=3.284 E(VDW )=75.138 E(ELEC)=86.555 | | E(HARM)=30.937 E(CDIH)=2.544 E(NCS )=0.000 E(NOE )=5.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-735.236 E(kin)=6225.630 temperature=487.077 | | Etotal =-6960.866 grad(E)=37.101 E(BOND)=2227.864 E(ANGL)=1482.781 | | E(DIHE)=448.233 E(IMPR)=119.698 E(VDW )=986.160 E(ELEC)=-13711.344 | | E(HARM)=1454.381 E(CDIH)=4.450 E(NCS )=0.000 E(NOE )=26.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=872.391 E(kin)=285.146 temperature=22.309 | | Etotal =664.427 grad(E)=1.416 E(BOND)=137.419 E(ANGL)=98.672 | | E(DIHE)=3.466 E(IMPR)=8.728 E(VDW )=74.795 E(ELEC)=148.657 | | E(HARM)=367.738 E(CDIH)=2.648 E(NCS )=0.000 E(NOE )=4.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 381826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 381799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 382093 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-429.639 E(kin)=6455.554 temperature=505.066 | | Etotal =-6885.193 grad(E)=37.288 E(BOND)=2254.065 E(ANGL)=1454.257 | | E(DIHE)=455.856 E(IMPR)=106.481 E(VDW )=930.127 E(ELEC)=-13627.141 | | E(HARM)=1514.080 E(CDIH)=5.598 E(NCS )=0.000 E(NOE )=21.484 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-368.373 E(kin)=6403.681 temperature=501.007 | | Etotal =-6772.054 grad(E)=37.733 E(BOND)=2286.627 E(ANGL)=1489.195 | | E(DIHE)=449.354 E(IMPR)=113.920 E(VDW )=972.336 E(ELEC)=-13668.208 | | E(HARM)=1552.379 E(CDIH)=4.340 E(NCS )=0.000 E(NOE )=28.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.239 E(kin)=50.954 temperature=3.986 | | Etotal =59.286 grad(E)=0.442 E(BOND)=37.707 E(ANGL)=34.246 | | E(DIHE)=4.317 E(IMPR)=5.292 E(VDW )=23.320 E(ELEC)=51.204 | | E(HARM)=33.700 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=4.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-643.520 E(kin)=6270.143 temperature=490.560 | | Etotal =-6913.663 grad(E)=37.259 E(BOND)=2242.555 E(ANGL)=1484.384 | | E(DIHE)=448.514 E(IMPR)=118.253 E(VDW )=982.704 E(ELEC)=-13700.560 | | E(HARM)=1478.881 E(CDIH)=4.422 E(NCS )=0.000 E(NOE )=27.184 | | 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 200 steps ----------------------- | E(kin)+E(total)=772.100 E(kin)=259.950 temperature=20.338 | | Etotal =581.945 grad(E)=1.276 E(BOND)=123.149 E(ANGL)=87.195 | | E(DIHE)=3.729 E(IMPR)=8.390 E(VDW )=66.087 E(ELEC)=132.584 | | E(HARM)=321.726 E(CDIH)=2.607 E(NCS )=0.000 E(NOE )=4.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 velocity [A/ps] : 0.04100 0.07296 0.12483 ang. mom. [amu A/ps] : -29423.46477 -42008.11063 234505.17930 kin. ener. [Kcal/mol] : 5.78680 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: 4288 atoms have been selected out of 4288 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4288 atoms have been selected out of 4288 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4288 SELRPN: 0 atoms have been selected out of 4288 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 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= 12864 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 velocity [A/ps] : -0.01914 0.02995 -0.07681 ang. mom. [amu A/ps] : 103302.32486 -68776.93457-344231.84498 kin. ener. [Kcal/mol] : 1.83534 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 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 9061 exclusions, 2702 interactions(1-4) and 6359 GB exclusions NBONDS: found 382237 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)=-1115.700 E(kin)=6371.862 temperature=498.518 | | Etotal =-7487.562 grad(E)=36.834 E(BOND)=2254.065 E(ANGL)=1454.257 | | E(DIHE)=1367.567 E(IMPR)=106.481 E(VDW )=930.127 E(ELEC)=-13627.141 | | E(HARM)=0.000 E(CDIH)=5.598 E(NCS )=0.000 E(NOE )=21.484 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 381937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 382080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 382264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 382474 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-833.592 E(kin)=6423.838 temperature=502.584 | | Etotal =-7257.431 grad(E)=36.658 E(BOND)=2088.739 E(ANGL)=1615.180 | | E(DIHE)=1109.035 E(IMPR)=146.734 E(VDW )=810.128 E(ELEC)=-13075.153 | | E(HARM)=0.000 E(CDIH)=6.640 E(NCS )=0.000 E(NOE )=41.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-996.410 E(kin)=6355.910 temperature=497.270 | | Etotal =-7352.320 grad(E)=36.367 E(BOND)=2146.062 E(ANGL)=1559.325 | | E(DIHE)=1207.371 E(IMPR)=128.987 E(VDW )=993.964 E(ELEC)=-13423.586 | | E(HARM)=0.000 E(CDIH)=5.836 E(NCS )=0.000 E(NOE )=29.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.346 E(kin)=79.233 temperature=6.199 | | Etotal =142.552 grad(E)=0.351 E(BOND)=58.476 E(ANGL)=48.329 | | E(DIHE)=69.696 E(IMPR)=10.533 E(VDW )=74.017 E(ELEC)=173.168 | | E(HARM)=0.000 E(CDIH)=4.285 E(NCS )=0.000 E(NOE )=4.417 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 382556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 382634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 382922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 383219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 383544 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1022.400 E(kin)=6395.894 temperature=500.398 | | Etotal =-7418.293 grad(E)=36.583 E(BOND)=2063.362 E(ANGL)=1638.912 | | E(DIHE)=1046.758 E(IMPR)=133.207 E(VDW )=754.709 E(ELEC)=-13108.684 | | E(HARM)=0.000 E(CDIH)=6.870 E(NCS )=0.000 E(NOE )=46.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-951.969 E(kin)=6415.094 temperature=501.900 | | Etotal =-7367.063 grad(E)=36.388 E(BOND)=2125.786 E(ANGL)=1621.233 | | E(DIHE)=1063.596 E(IMPR)=140.146 E(VDW )=736.110 E(ELEC)=-13095.264 | | E(HARM)=0.000 E(CDIH)=4.573 E(NCS )=0.000 E(NOE )=36.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.232 E(kin)=58.143 temperature=4.549 | | Etotal =78.241 grad(E)=0.360 E(BOND)=46.335 E(ANGL)=37.611 | | E(DIHE)=17.085 E(IMPR)=4.835 E(VDW )=36.655 E(ELEC)=63.580 | | E(HARM)=0.000 E(CDIH)=1.965 E(NCS )=0.000 E(NOE )=9.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-974.189 E(kin)=6385.502 temperature=499.585 | | Etotal =-7359.691 grad(E)=36.377 E(BOND)=2135.924 E(ANGL)=1590.279 | | E(DIHE)=1135.483 E(IMPR)=134.566 E(VDW )=865.037 E(ELEC)=-13259.425 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=33.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=99.312 E(kin)=75.531 temperature=5.909 | | Etotal =115.220 grad(E)=0.355 E(BOND)=53.721 E(ANGL)=53.229 | | E(DIHE)=87.991 E(IMPR)=9.914 E(VDW )=141.539 E(ELEC)=209.675 | | E(HARM)=0.000 E(CDIH)=3.393 E(NCS )=0.000 E(NOE )=8.105 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 384033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 384249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 384911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 385801 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1099.950 E(kin)=6437.924 temperature=503.686 | | Etotal =-7537.873 grad(E)=36.189 E(BOND)=2024.084 E(ANGL)=1630.899 | | E(DIHE)=1068.901 E(IMPR)=145.442 E(VDW )=760.148 E(ELEC)=-13208.402 | | E(HARM)=0.000 E(CDIH)=3.592 E(NCS )=0.000 E(NOE )=37.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1009.720 E(kin)=6401.362 temperature=500.826 | | Etotal =-7411.081 grad(E)=36.313 E(BOND)=2121.143 E(ANGL)=1647.928 | | E(DIHE)=1059.710 E(IMPR)=142.571 E(VDW )=707.087 E(ELEC)=-13142.376 | | E(HARM)=0.000 E(CDIH)=4.755 E(NCS )=0.000 E(NOE )=48.101 | | 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 50 steps ----------------------- | E(kin)+E(total)=43.408 E(kin)=55.965 temperature=4.379 | | Etotal =75.233 grad(E)=0.263 E(BOND)=40.581 E(ANGL)=34.328 | | E(DIHE)=10.281 E(IMPR)=6.168 E(VDW )=32.100 E(ELEC)=68.273 | | E(HARM)=0.000 E(CDIH)=2.344 E(NCS )=0.000 E(NOE )=8.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-986.033 E(kin)=6390.789 temperature=499.999 | | Etotal =-7376.821 grad(E)=36.356 E(BOND)=2130.997 E(ANGL)=1609.495 | | E(DIHE)=1110.226 E(IMPR)=137.234 E(VDW )=812.387 E(ELEC)=-13220.409 | | E(HARM)=0.000 E(CDIH)=5.055 E(NCS )=0.000 E(NOE )=38.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=86.510 E(kin)=70.023 temperature=5.478 | | Etotal =106.414 grad(E)=0.329 E(BOND)=50.214 E(ANGL)=54.956 | | E(DIHE)=80.454 E(IMPR)=9.615 E(VDW )=138.719 E(ELEC)=184.140 | | E(HARM)=0.000 E(CDIH)=3.090 E(NCS )=0.000 E(NOE )=10.700 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 386540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 388267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 389182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 390187 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1345.438 E(kin)=6438.664 temperature=503.744 | | Etotal =-7784.101 grad(E)=35.649 E(BOND)=2065.453 E(ANGL)=1620.390 | | E(DIHE)=1048.737 E(IMPR)=158.677 E(VDW )=755.564 E(ELEC)=-13471.730 | | E(HARM)=0.000 E(CDIH)=3.848 E(NCS )=0.000 E(NOE )=34.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1194.144 E(kin)=6421.119 temperature=502.372 | | Etotal =-7615.262 grad(E)=36.033 E(BOND)=2094.336 E(ANGL)=1629.275 | | E(DIHE)=1044.783 E(IMPR)=151.172 E(VDW )=817.770 E(ELEC)=-13401.406 | | E(HARM)=0.000 E(CDIH)=4.168 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)=61.638 E(kin)=53.399 temperature=4.178 | | Etotal =93.511 grad(E)=0.428 E(BOND)=42.428 E(ANGL)=36.986 | | E(DIHE)=9.990 E(IMPR)=6.742 E(VDW )=35.789 E(ELEC)=83.610 | | E(HARM)=0.000 E(CDIH)=2.212 E(NCS )=0.000 E(NOE )=11.236 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1038.060 E(kin)=6398.371 temperature=500.592 | | Etotal =-7436.432 grad(E)=36.275 E(BOND)=2121.832 E(ANGL)=1614.440 | | E(DIHE)=1093.865 E(IMPR)=140.719 E(VDW )=813.733 E(ELEC)=-13265.658 | | E(HARM)=0.000 E(CDIH)=4.833 E(NCS )=0.000 E(NOE )=39.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.175 E(kin)=67.548 temperature=5.285 | | Etotal =146.080 grad(E)=0.383 E(BOND)=50.923 E(ANGL)=51.774 | | E(DIHE)=75.383 E(IMPR)=10.822 E(VDW )=121.482 E(ELEC)=182.540 | | E(HARM)=0.000 E(CDIH)=2.921 E(NCS )=0.000 E(NOE )=11.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 391273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 392209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 393568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394407 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1459.305 E(kin)=6388.551 temperature=499.824 | | Etotal =-7847.856 grad(E)=35.440 E(BOND)=2096.560 E(ANGL)=1555.685 | | E(DIHE)=1036.661 E(IMPR)=164.257 E(VDW )=706.727 E(ELEC)=-13458.745 | | E(HARM)=0.000 E(CDIH)=3.802 E(NCS )=0.000 E(NOE )=47.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1355.371 E(kin)=6402.284 temperature=500.898 | | Etotal =-7757.656 grad(E)=35.812 E(BOND)=2074.104 E(ANGL)=1650.911 | | E(DIHE)=1039.949 E(IMPR)=158.677 E(VDW )=719.861 E(ELEC)=-13449.255 | | E(HARM)=0.000 E(CDIH)=3.845 E(NCS )=0.000 E(NOE )=44.252 | | 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 50 steps ----------------------- | E(kin)+E(total)=45.960 E(kin)=49.158 temperature=3.846 | | Etotal =71.783 grad(E)=0.264 E(BOND)=31.773 E(ANGL)=40.569 | | E(DIHE)=4.197 E(IMPR)=3.474 E(VDW )=31.526 E(ELEC)=28.121 | | E(HARM)=0.000 E(CDIH)=1.641 E(NCS )=0.000 E(NOE )=5.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1101.523 E(kin)=6399.154 temperature=500.653 | | Etotal =-7500.676 grad(E)=36.183 E(BOND)=2112.286 E(ANGL)=1621.734 | | E(DIHE)=1083.082 E(IMPR)=144.311 E(VDW )=794.959 E(ELEC)=-13302.378 | | E(HARM)=0.000 E(CDIH)=4.635 E(NCS )=0.000 E(NOE )=40.694 | | 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 250 steps ----------------------- | E(kin)+E(total)=168.164 E(kin)=64.311 temperature=5.032 | | Etotal =186.042 grad(E)=0.407 E(BOND)=51.390 E(ANGL)=51.830 | | E(DIHE)=70.814 E(IMPR)=12.154 E(VDW )=115.823 E(ELEC)=179.466 | | E(HARM)=0.000 E(CDIH)=2.743 E(NCS )=0.000 E(NOE )=10.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 395456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 400110 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1557.281 E(kin)=6426.692 temperature=502.808 | | Etotal =-7983.973 grad(E)=34.890 E(BOND)=2060.151 E(ANGL)=1577.070 | | E(DIHE)=1015.956 E(IMPR)=141.788 E(VDW )=744.507 E(ELEC)=-13572.575 | | E(HARM)=0.000 E(CDIH)=11.042 E(NCS )=0.000 E(NOE )=38.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1467.246 E(kin)=6403.095 temperature=500.961 | | Etotal =-7870.341 grad(E)=35.619 E(BOND)=2054.632 E(ANGL)=1598.224 | | E(DIHE)=1040.764 E(IMPR)=139.742 E(VDW )=744.634 E(ELEC)=-13499.890 | | E(HARM)=0.000 E(CDIH)=5.407 E(NCS )=0.000 E(NOE )=46.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.421 E(kin)=43.848 temperature=3.431 | | Etotal =65.704 grad(E)=0.350 E(BOND)=34.978 E(ANGL)=36.140 | | E(DIHE)=11.087 E(IMPR)=7.666 E(VDW )=32.551 E(ELEC)=55.083 | | E(HARM)=0.000 E(CDIH)=3.478 E(NCS )=0.000 E(NOE )=7.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1162.476 E(kin)=6399.811 temperature=500.704 | | Etotal =-7562.287 grad(E)=36.089 E(BOND)=2102.677 E(ANGL)=1617.816 | | E(DIHE)=1076.029 E(IMPR)=143.549 E(VDW )=786.571 E(ELEC)=-13335.296 | | E(HARM)=0.000 E(CDIH)=4.764 E(NCS )=0.000 E(NOE )=41.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=205.982 E(kin)=61.394 temperature=4.803 | | Etotal =220.322 grad(E)=0.450 E(BOND)=53.538 E(ANGL)=50.330 | | E(DIHE)=66.694 E(IMPR)=11.653 E(VDW )=108.201 E(ELEC)=181.008 | | E(HARM)=0.000 E(CDIH)=2.893 E(NCS )=0.000 E(NOE )=10.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 401676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 403001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 405696 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1765.873 E(kin)=6401.432 temperature=500.831 | | Etotal =-8167.305 grad(E)=35.111 E(BOND)=2044.153 E(ANGL)=1553.781 | | E(DIHE)=996.713 E(IMPR)=154.202 E(VDW )=818.637 E(ELEC)=-13782.251 | | E(HARM)=0.000 E(CDIH)=2.046 E(NCS )=0.000 E(NOE )=45.414 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1627.094 E(kin)=6417.000 temperature=502.049 | | Etotal =-8044.095 grad(E)=35.449 E(BOND)=2043.858 E(ANGL)=1582.827 | | E(DIHE)=1004.767 E(IMPR)=145.274 E(VDW )=801.789 E(ELEC)=-13675.972 | | E(HARM)=0.000 E(CDIH)=5.266 E(NCS )=0.000 E(NOE )=48.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=74.491 E(kin)=49.068 temperature=3.839 | | Etotal =95.932 grad(E)=0.392 E(BOND)=39.784 E(ANGL)=23.479 | | E(DIHE)=13.302 E(IMPR)=6.988 E(VDW )=26.442 E(ELEC)=78.687 | | E(HARM)=0.000 E(CDIH)=2.680 E(NCS )=0.000 E(NOE )=3.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1228.850 E(kin)=6402.266 temperature=500.897 | | Etotal =-7631.117 grad(E)=35.997 E(BOND)=2094.274 E(ANGL)=1612.818 | | E(DIHE)=1065.849 E(IMPR)=143.796 E(VDW )=788.745 E(ELEC)=-13383.964 | | E(HARM)=0.000 E(CDIH)=4.836 E(NCS )=0.000 E(NOE )=42.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=252.177 E(kin)=60.091 temperature=4.701 | | Etotal =267.109 grad(E)=0.495 E(BOND)=55.737 E(ANGL)=48.989 | | E(DIHE)=66.781 E(IMPR)=11.123 E(VDW )=100.813 E(ELEC)=207.796 | | E(HARM)=0.000 E(CDIH)=2.869 E(NCS )=0.000 E(NOE )=9.815 | | 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 406889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 408512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 409775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 411093 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1798.530 E(kin)=6455.202 temperature=505.038 | | Etotal =-8253.732 grad(E)=34.876 E(BOND)=1993.759 E(ANGL)=1567.562 | | E(DIHE)=985.968 E(IMPR)=161.030 E(VDW )=749.183 E(ELEC)=-13754.489 | | E(HARM)=0.000 E(CDIH)=3.809 E(NCS )=0.000 E(NOE )=39.446 | | 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)=-1786.744 E(kin)=6396.127 temperature=500.416 | | Etotal =-8182.871 grad(E)=35.188 E(BOND)=2022.316 E(ANGL)=1586.644 | | E(DIHE)=1010.610 E(IMPR)=157.027 E(VDW )=777.641 E(ELEC)=-13780.421 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=38.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.556 E(kin)=39.609 temperature=3.099 | | Etotal =38.903 grad(E)=0.171 E(BOND)=42.779 E(ANGL)=23.346 | | E(DIHE)=11.142 E(IMPR)=3.683 E(VDW )=24.144 E(ELEC)=31.823 | | E(HARM)=0.000 E(CDIH)=1.888 E(NCS )=0.000 E(NOE )=2.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1298.587 E(kin)=6401.499 temperature=500.837 | | Etotal =-7700.086 grad(E)=35.896 E(BOND)=2085.280 E(ANGL)=1609.546 | | E(DIHE)=1058.944 E(IMPR)=145.450 E(VDW )=787.357 E(ELEC)=-13433.521 | | E(HARM)=0.000 E(CDIH)=4.783 E(NCS )=0.000 E(NOE )=42.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=299.527 E(kin)=57.964 temperature=4.535 | | Etotal =309.702 grad(E)=0.539 E(BOND)=59.274 E(ANGL)=47.360 | | E(DIHE)=65.204 E(IMPR)=11.363 E(VDW )=94.759 E(ELEC)=234.734 | | E(HARM)=0.000 E(CDIH)=2.769 E(NCS )=0.000 E(NOE )=9.309 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 412556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 413660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 414957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 416324 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1737.007 E(kin)=6308.779 temperature=493.582 | | Etotal =-8045.787 grad(E)=35.350 E(BOND)=2047.114 E(ANGL)=1601.356 | | E(DIHE)=1003.832 E(IMPR)=149.982 E(VDW )=760.893 E(ELEC)=-13652.308 | | E(HARM)=0.000 E(CDIH)=6.616 E(NCS )=0.000 E(NOE )=36.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1785.247 E(kin)=6380.277 temperature=499.176 | | Etotal =-8165.524 grad(E)=35.171 E(BOND)=2020.228 E(ANGL)=1584.120 | | E(DIHE)=995.518 E(IMPR)=159.207 E(VDW )=805.141 E(ELEC)=-13768.657 | | E(HARM)=0.000 E(CDIH)=5.313 E(NCS )=0.000 E(NOE )=33.607 | | 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)=19.666 E(kin)=44.192 temperature=3.458 | | Etotal =49.890 grad(E)=0.251 E(BOND)=38.932 E(ANGL)=25.394 | | E(DIHE)=7.506 E(IMPR)=6.313 E(VDW )=49.090 E(ELEC)=73.685 | | E(HARM)=0.000 E(CDIH)=2.664 E(NCS )=0.000 E(NOE )=5.285 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-1352.660 E(kin)=6399.141 temperature=500.652 | | Etotal =-7751.801 grad(E)=35.816 E(BOND)=2078.052 E(ANGL)=1606.721 | | E(DIHE)=1051.897 E(IMPR)=146.978 E(VDW )=789.333 E(ELEC)=-13470.759 | | E(HARM)=0.000 E(CDIH)=4.841 E(NCS )=0.000 E(NOE )=41.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=321.220 E(kin)=56.991 temperature=4.459 | | Etotal =327.002 grad(E)=0.563 E(BOND)=60.905 E(ANGL)=46.144 | | E(DIHE)=64.674 E(IMPR)=11.742 E(VDW )=90.997 E(ELEC)=246.321 | | E(HARM)=0.000 E(CDIH)=2.762 E(NCS )=0.000 E(NOE )=9.339 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 417555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 418646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 419826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 421102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 422149 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1710.514 E(kin)=6397.711 temperature=500.540 | | Etotal =-8108.225 grad(E)=35.334 E(BOND)=2057.174 E(ANGL)=1585.647 | | E(DIHE)=1000.408 E(IMPR)=154.377 E(VDW )=720.618 E(ELEC)=-13668.826 | | E(HARM)=0.000 E(CDIH)=1.769 E(NCS )=0.000 E(NOE )=40.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1712.608 E(kin)=6390.364 temperature=499.965 | | Etotal =-8102.972 grad(E)=35.263 E(BOND)=2027.198 E(ANGL)=1592.440 | | E(DIHE)=1007.225 E(IMPR)=155.597 E(VDW )=760.395 E(ELEC)=-13691.738 | | E(HARM)=0.000 E(CDIH)=5.084 E(NCS )=0.000 E(NOE )=40.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.113 E(kin)=41.966 temperature=3.283 | | Etotal =48.301 grad(E)=0.254 E(BOND)=27.126 E(ANGL)=27.056 | | E(DIHE)=10.051 E(IMPR)=3.998 E(VDW )=24.793 E(ELEC)=40.001 | | E(HARM)=0.000 E(CDIH)=2.912 E(NCS )=0.000 E(NOE )=5.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1388.655 E(kin)=6398.263 temperature=500.583 | | Etotal =-7786.918 grad(E)=35.760 E(BOND)=2072.966 E(ANGL)=1605.293 | | E(DIHE)=1047.429 E(IMPR)=147.840 E(VDW )=786.439 E(ELEC)=-13492.857 | | E(HARM)=0.000 E(CDIH)=4.866 E(NCS )=0.000 E(NOE )=41.105 | | 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 500 steps ----------------------- | E(kin)+E(total)=323.443 E(kin)=55.733 temperature=4.360 | | Etotal =327.978 grad(E)=0.565 E(BOND)=60.372 E(ANGL)=44.809 | | E(DIHE)=62.882 E(IMPR)=11.506 E(VDW )=87.117 E(ELEC)=243.231 | | E(HARM)=0.000 E(CDIH)=2.779 E(NCS )=0.000 E(NOE )=9.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 423148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 424006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 425364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 426745 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1748.978 E(kin)=6333.180 temperature=495.491 | | Etotal =-8082.158 grad(E)=35.625 E(BOND)=2052.611 E(ANGL)=1601.119 | | E(DIHE)=1030.663 E(IMPR)=148.966 E(VDW )=642.783 E(ELEC)=-13619.220 | | E(HARM)=0.000 E(CDIH)=3.566 E(NCS )=0.000 E(NOE )=57.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1802.835 E(kin)=6394.895 temperature=500.320 | | Etotal =-8197.730 grad(E)=35.177 E(BOND)=2008.600 E(ANGL)=1568.371 | | E(DIHE)=1005.473 E(IMPR)=152.587 E(VDW )=638.540 E(ELEC)=-13615.335 | | E(HARM)=0.000 E(CDIH)=4.205 E(NCS )=0.000 E(NOE )=39.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.456 E(kin)=47.850 temperature=3.744 | | Etotal =56.408 grad(E)=0.318 E(BOND)=29.344 E(ANGL)=33.186 | | E(DIHE)=7.927 E(IMPR)=5.883 E(VDW )=24.314 E(ELEC)=42.702 | | E(HARM)=0.000 E(CDIH)=2.697 E(NCS )=0.000 E(NOE )=8.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1426.308 E(kin)=6397.957 temperature=500.559 | | Etotal =-7824.265 grad(E)=35.707 E(BOND)=2067.115 E(ANGL)=1601.936 | | E(DIHE)=1043.615 E(IMPR)=148.272 E(VDW )=772.994 E(ELEC)=-13503.991 | | E(HARM)=0.000 E(CDIH)=4.806 E(NCS )=0.000 E(NOE )=40.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=330.826 E(kin)=55.072 temperature=4.309 | | Etotal =334.705 grad(E)=0.572 E(BOND)=61.107 E(ANGL)=45.146 | | E(DIHE)=61.204 E(IMPR)=11.196 E(VDW )=93.600 E(ELEC)=234.922 | | E(HARM)=0.000 E(CDIH)=2.778 E(NCS )=0.000 E(NOE )=8.983 | | 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 428145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 429274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 430390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 431329 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1813.907 E(kin)=6342.858 temperature=496.249 | | Etotal =-8156.765 grad(E)=35.352 E(BOND)=2052.116 E(ANGL)=1576.897 | | E(DIHE)=989.808 E(IMPR)=140.872 E(VDW )=692.731 E(ELEC)=-13655.605 | | E(HARM)=0.000 E(CDIH)=2.062 E(NCS )=0.000 E(NOE )=44.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1756.158 E(kin)=6398.430 temperature=500.596 | | Etotal =-8154.588 grad(E)=35.209 E(BOND)=2017.895 E(ANGL)=1579.501 | | E(DIHE)=1005.117 E(IMPR)=159.668 E(VDW )=654.357 E(ELEC)=-13620.516 | | E(HARM)=0.000 E(CDIH)=4.123 E(NCS )=0.000 E(NOE )=45.267 | | 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)=26.961 E(kin)=42.400 temperature=3.317 | | Etotal =50.532 grad(E)=0.275 E(BOND)=33.263 E(ANGL)=44.016 | | E(DIHE)=12.362 E(IMPR)=8.474 E(VDW )=26.392 E(ELEC)=34.411 | | E(HARM)=0.000 E(CDIH)=2.159 E(NCS )=0.000 E(NOE )=6.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1453.795 E(kin)=6397.997 temperature=500.563 | | Etotal =-7851.792 grad(E)=35.666 E(BOND)=2063.013 E(ANGL)=1600.066 | | E(DIHE)=1040.407 E(IMPR)=149.221 E(VDW )=763.107 E(ELEC)=-13513.701 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=41.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=329.693 E(kin)=54.129 temperature=4.235 | | Etotal =333.526 grad(E)=0.570 E(BOND)=60.829 E(ANGL)=45.477 | | E(DIHE)=59.663 E(IMPR)=11.437 E(VDW )=95.729 E(ELEC)=227.432 | | E(HARM)=0.000 E(CDIH)=2.738 E(NCS )=0.000 E(NOE )=8.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 432509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 433629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 434881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 436077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 437434 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1867.392 E(kin)=6444.574 temperature=504.207 | | Etotal =-8311.966 grad(E)=34.692 E(BOND)=1950.702 E(ANGL)=1558.478 | | E(DIHE)=1006.910 E(IMPR)=148.279 E(VDW )=617.438 E(ELEC)=-13631.963 | | E(HARM)=0.000 E(CDIH)=3.159 E(NCS )=0.000 E(NOE )=35.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1847.173 E(kin)=6398.941 temperature=500.636 | | Etotal =-8246.114 grad(E)=35.057 E(BOND)=1999.967 E(ANGL)=1581.795 | | E(DIHE)=1009.774 E(IMPR)=144.380 E(VDW )=651.381 E(ELEC)=-13676.876 | | E(HARM)=0.000 E(CDIH)=3.498 E(NCS )=0.000 E(NOE )=39.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.452 E(kin)=38.797 temperature=3.035 | | Etotal =48.303 grad(E)=0.316 E(BOND)=38.862 E(ANGL)=33.804 | | E(DIHE)=8.443 E(IMPR)=5.686 E(VDW )=19.128 E(ELEC)=35.758 | | E(HARM)=0.000 E(CDIH)=1.989 E(NCS )=0.000 E(NOE )=5.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1484.055 E(kin)=6398.069 temperature=500.568 | | Etotal =-7882.124 grad(E)=35.619 E(BOND)=2058.164 E(ANGL)=1598.661 | | E(DIHE)=1038.051 E(IMPR)=148.849 E(VDW )=754.513 E(ELEC)=-13526.253 | | E(HARM)=0.000 E(CDIH)=4.653 E(NCS )=0.000 E(NOE )=41.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=333.774 E(kin)=53.108 temperature=4.155 | | Etotal =337.495 grad(E)=0.578 E(BOND)=61.757 E(ANGL)=44.952 | | E(DIHE)=57.948 E(IMPR)=11.176 E(VDW )=96.817 E(ELEC)=223.014 | | E(HARM)=0.000 E(CDIH)=2.708 E(NCS )=0.000 E(NOE )=8.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 438513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 439574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 440505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 441814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 443068 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2006.152 E(kin)=6472.681 temperature=506.406 | | Etotal =-8478.833 grad(E)=34.669 E(BOND)=2023.902 E(ANGL)=1497.649 | | E(DIHE)=1041.438 E(IMPR)=144.460 E(VDW )=653.575 E(ELEC)=-13880.003 | | E(HARM)=0.000 E(CDIH)=8.122 E(NCS )=0.000 E(NOE )=32.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1949.096 E(kin)=6408.829 temperature=501.410 | | Etotal =-8357.925 grad(E)=34.952 E(BOND)=1988.737 E(ANGL)=1557.464 | | E(DIHE)=1027.682 E(IMPR)=141.519 E(VDW )=636.353 E(ELEC)=-13751.255 | | E(HARM)=0.000 E(CDIH)=4.693 E(NCS )=0.000 E(NOE )=36.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.104 E(kin)=50.627 temperature=3.961 | | Etotal =65.164 grad(E)=0.323 E(BOND)=32.738 E(ANGL)=38.444 | | E(DIHE)=12.004 E(IMPR)=7.713 E(VDW )=27.433 E(ELEC)=67.265 | | E(HARM)=0.000 E(CDIH)=2.139 E(NCS )=0.000 E(NOE )=4.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1517.272 E(kin)=6398.838 temperature=500.628 | | Etotal =-7916.110 grad(E)=35.571 E(BOND)=2053.205 E(ANGL)=1595.718 | | E(DIHE)=1037.310 E(IMPR)=148.325 E(VDW )=746.073 E(ELEC)=-13542.325 | | E(HARM)=0.000 E(CDIH)=4.655 E(NCS )=0.000 E(NOE )=40.928 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=343.448 E(kin)=53.007 temperature=4.147 | | Etotal =347.974 grad(E)=0.589 E(BOND)=62.752 E(ANGL)=45.766 | | E(DIHE)=55.996 E(IMPR)=11.126 E(VDW )=98.407 E(ELEC)=223.302 | | E(HARM)=0.000 E(CDIH)=2.672 E(NCS )=0.000 E(NOE )=8.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 444390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 445876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 447407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 448797 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2042.364 E(kin)=6427.729 temperature=502.889 | | Etotal =-8470.093 grad(E)=35.079 E(BOND)=2034.422 E(ANGL)=1486.863 | | E(DIHE)=983.517 E(IMPR)=145.282 E(VDW )=787.818 E(ELEC)=-13952.421 | | E(HARM)=0.000 E(CDIH)=2.379 E(NCS )=0.000 E(NOE )=42.046 | | 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)=-2040.791 E(kin)=6394.973 temperature=500.326 | | Etotal =-8435.764 grad(E)=34.934 E(BOND)=1981.323 E(ANGL)=1577.344 | | E(DIHE)=1010.324 E(IMPR)=150.516 E(VDW )=705.593 E(ELEC)=-13901.090 | | E(HARM)=0.000 E(CDIH)=4.617 E(NCS )=0.000 E(NOE )=35.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.816 E(kin)=33.443 temperature=2.617 | | Etotal =34.239 grad(E)=0.203 E(BOND)=29.620 E(ANGL)=42.858 | | E(DIHE)=17.890 E(IMPR)=8.027 E(VDW )=40.240 E(ELEC)=31.305 | | E(HARM)=0.000 E(CDIH)=2.392 E(NCS )=0.000 E(NOE )=6.101 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1552.174 E(kin)=6398.580 temperature=500.608 | | Etotal =-7950.754 grad(E)=35.529 E(BOND)=2048.412 E(ANGL)=1594.493 | | E(DIHE)=1035.511 E(IMPR)=148.471 E(VDW )=743.374 E(ELEC)=-13566.242 | | E(HARM)=0.000 E(CDIH)=4.653 E(NCS )=0.000 E(NOE )=40.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=356.605 E(kin)=51.942 temperature=4.064 | | Etotal =360.408 grad(E)=0.593 E(BOND)=63.681 E(ANGL)=45.807 | | E(DIHE)=54.710 E(IMPR)=10.961 E(VDW )=96.167 E(ELEC)=233.696 | | E(HARM)=0.000 E(CDIH)=2.654 E(NCS )=0.000 E(NOE )=8.453 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 449942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 451315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 452481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453547 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2098.980 E(kin)=6373.488 temperature=498.645 | | Etotal =-8472.468 grad(E)=34.967 E(BOND)=2029.701 E(ANGL)=1526.288 | | E(DIHE)=1011.816 E(IMPR)=164.782 E(VDW )=698.849 E(ELEC)=-13946.143 | | E(HARM)=0.000 E(CDIH)=1.336 E(NCS )=0.000 E(NOE )=40.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2051.378 E(kin)=6396.728 temperature=500.463 | | Etotal =-8448.106 grad(E)=34.897 E(BOND)=1983.254 E(ANGL)=1550.421 | | E(DIHE)=993.598 E(IMPR)=153.604 E(VDW )=743.596 E(ELEC)=-13914.493 | | E(HARM)=0.000 E(CDIH)=2.592 E(NCS )=0.000 E(NOE )=39.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.237 E(kin)=31.252 temperature=2.445 | | Etotal =38.702 grad(E)=0.250 E(BOND)=31.087 E(ANGL)=35.511 | | E(DIHE)=10.917 E(IMPR)=6.343 E(VDW )=49.223 E(ELEC)=33.143 | | E(HARM)=0.000 E(CDIH)=1.193 E(NCS )=0.000 E(NOE )=6.616 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-1583.374 E(kin)=6398.464 temperature=500.599 | | Etotal =-7981.838 grad(E)=35.489 E(BOND)=2044.340 E(ANGL)=1591.739 | | E(DIHE)=1032.891 E(IMPR)=148.792 E(VDW )=743.388 E(ELEC)=-13588.008 | | E(HARM)=0.000 E(CDIH)=4.524 E(NCS )=0.000 E(NOE )=40.495 | | 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 800 steps ----------------------- | E(kin)+E(total)=365.841 E(kin)=50.897 temperature=3.982 | | Etotal =369.273 grad(E)=0.598 E(BOND)=64.117 E(ANGL)=46.474 | | E(DIHE)=54.004 E(IMPR)=10.802 E(VDW )=93.923 E(ELEC)=241.610 | | E(HARM)=0.000 E(CDIH)=2.635 E(NCS )=0.000 E(NOE )=8.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 454530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457998 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2130.880 E(kin)=6373.751 temperature=498.666 | | Etotal =-8504.632 grad(E)=34.987 E(BOND)=1983.725 E(ANGL)=1541.636 | | E(DIHE)=1002.383 E(IMPR)=159.363 E(VDW )=624.852 E(ELEC)=-13883.846 | | E(HARM)=0.000 E(CDIH)=5.394 E(NCS )=0.000 E(NOE )=61.861 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2104.289 E(kin)=6394.158 temperature=500.262 | | Etotal =-8498.447 grad(E)=34.901 E(BOND)=1981.652 E(ANGL)=1527.216 | | E(DIHE)=1006.341 E(IMPR)=165.886 E(VDW )=701.532 E(ELEC)=-13922.785 | | E(HARM)=0.000 E(CDIH)=4.242 E(NCS )=0.000 E(NOE )=37.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.230 E(kin)=26.338 temperature=2.061 | | Etotal =30.545 grad(E)=0.106 E(BOND)=38.517 E(ANGL)=32.523 | | E(DIHE)=3.841 E(IMPR)=6.123 E(VDW )=35.547 E(ELEC)=28.806 | | E(HARM)=0.000 E(CDIH)=2.644 E(NCS )=0.000 E(NOE )=10.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1614.016 E(kin)=6398.211 temperature=500.579 | | Etotal =-8012.227 grad(E)=35.455 E(BOND)=2040.653 E(ANGL)=1587.943 | | E(DIHE)=1031.330 E(IMPR)=149.798 E(VDW )=740.926 E(ELEC)=-13607.701 | | E(HARM)=0.000 E(CDIH)=4.507 E(NCS )=0.000 E(NOE )=40.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=375.512 E(kin)=49.800 temperature=3.896 | | Etotal =378.381 grad(E)=0.597 E(BOND)=64.606 E(ANGL)=48.223 | | E(DIHE)=52.771 E(IMPR)=11.323 E(VDW )=92.054 E(ELEC)=247.376 | | E(HARM)=0.000 E(CDIH)=2.636 E(NCS )=0.000 E(NOE )=8.545 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 458611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461161 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2180.226 E(kin)=6388.605 temperature=499.828 | | Etotal =-8568.831 grad(E)=34.588 E(BOND)=1959.825 E(ANGL)=1583.938 | | E(DIHE)=1007.100 E(IMPR)=155.117 E(VDW )=668.436 E(ELEC)=-13978.001 | | E(HARM)=0.000 E(CDIH)=0.872 E(NCS )=0.000 E(NOE )=33.881 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2145.349 E(kin)=6396.908 temperature=500.477 | | Etotal =-8542.256 grad(E)=34.830 E(BOND)=1968.961 E(ANGL)=1556.819 | | E(DIHE)=1004.414 E(IMPR)=146.054 E(VDW )=641.085 E(ELEC)=-13901.868 | | E(HARM)=0.000 E(CDIH)=4.052 E(NCS )=0.000 E(NOE )=38.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.824 E(kin)=27.630 temperature=2.162 | | Etotal =32.013 grad(E)=0.268 E(BOND)=36.291 E(ANGL)=38.618 | | E(DIHE)=8.635 E(IMPR)=5.940 E(VDW )=15.251 E(ELEC)=47.548 | | E(HARM)=0.000 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=12.439 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-1643.534 E(kin)=6398.139 temperature=500.574 | | Etotal =-8041.673 grad(E)=35.420 E(BOND)=2036.670 E(ANGL)=1586.214 | | E(DIHE)=1029.834 E(IMPR)=149.590 E(VDW )=735.379 E(ELEC)=-13624.044 | | E(HARM)=0.000 E(CDIH)=4.482 E(NCS )=0.000 E(NOE )=40.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=384.705 E(kin)=48.834 temperature=3.821 | | Etotal =387.318 grad(E)=0.601 E(BOND)=65.459 E(ANGL)=48.270 | | E(DIHE)=51.694 E(IMPR)=11.126 E(VDW )=92.408 E(ELEC)=249.923 | | E(HARM)=0.000 E(CDIH)=2.591 E(NCS )=0.000 E(NOE )=8.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465298 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2081.914 E(kin)=6371.768 temperature=498.511 | | Etotal =-8453.682 grad(E)=34.818 E(BOND)=1954.171 E(ANGL)=1576.134 | | E(DIHE)=1001.983 E(IMPR)=152.151 E(VDW )=672.332 E(ELEC)=-13850.143 | | E(HARM)=0.000 E(CDIH)=5.122 E(NCS )=0.000 E(NOE )=34.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2154.794 E(kin)=6377.706 temperature=498.975 | | Etotal =-8532.500 grad(E)=34.828 E(BOND)=1980.397 E(ANGL)=1570.458 | | E(DIHE)=1013.575 E(IMPR)=146.411 E(VDW )=683.200 E(ELEC)=-13963.965 | | E(HARM)=0.000 E(CDIH)=3.515 E(NCS )=0.000 E(NOE )=33.910 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.277 E(kin)=27.322 temperature=2.138 | | Etotal =47.235 grad(E)=0.236 E(BOND)=34.251 E(ANGL)=31.399 | | E(DIHE)=14.899 E(IMPR)=8.250 E(VDW )=14.558 E(ELEC)=56.499 | | E(HARM)=0.000 E(CDIH)=1.379 E(NCS )=0.000 E(NOE )=3.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1670.443 E(kin)=6397.063 temperature=500.490 | | Etotal =-8067.506 grad(E)=35.389 E(BOND)=2033.708 E(ANGL)=1585.385 | | E(DIHE)=1028.979 E(IMPR)=149.422 E(VDW )=732.633 E(ELEC)=-13641.934 | | E(HARM)=0.000 E(CDIH)=4.431 E(NCS )=0.000 E(NOE )=39.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=391.511 E(kin)=48.159 temperature=3.768 | | Etotal =392.746 grad(E)=0.602 E(BOND)=65.414 E(ANGL)=47.661 | | E(DIHE)=50.561 E(IMPR)=11.016 E(VDW )=90.756 E(ELEC)=255.153 | | E(HARM)=0.000 E(CDIH)=2.551 E(NCS )=0.000 E(NOE )=8.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468181 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2151.220 E(kin)=6450.134 temperature=504.642 | | Etotal =-8601.355 grad(E)=34.504 E(BOND)=1946.629 E(ANGL)=1533.353 | | E(DIHE)=1016.311 E(IMPR)=121.806 E(VDW )=601.311 E(ELEC)=-13857.918 | | E(HARM)=0.000 E(CDIH)=0.585 E(NCS )=0.000 E(NOE )=36.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2091.094 E(kin)=6401.828 temperature=500.862 | | Etotal =-8492.922 grad(E)=34.865 E(BOND)=1976.252 E(ANGL)=1562.563 | | E(DIHE)=1015.646 E(IMPR)=145.549 E(VDW )=590.643 E(ELEC)=-13823.686 | | E(HARM)=0.000 E(CDIH)=4.502 E(NCS )=0.000 E(NOE )=35.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.224 E(kin)=34.726 temperature=2.717 | | Etotal =43.234 grad(E)=0.262 E(BOND)=31.103 E(ANGL)=32.612 | | E(DIHE)=6.909 E(IMPR)=7.711 E(VDW )=45.797 E(ELEC)=47.863 | | E(HARM)=0.000 E(CDIH)=3.420 E(NCS )=0.000 E(NOE )=2.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1691.475 E(kin)=6397.301 temperature=500.508 | | Etotal =-8088.777 grad(E)=35.363 E(BOND)=2030.835 E(ANGL)=1584.244 | | E(DIHE)=1028.312 E(IMPR)=149.229 E(VDW )=725.534 E(ELEC)=-13651.022 | | E(HARM)=0.000 E(CDIH)=4.435 E(NCS )=0.000 E(NOE )=39.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=392.477 E(kin)=47.589 temperature=3.723 | | Etotal =393.988 grad(E)=0.601 E(BOND)=65.347 E(ANGL)=47.286 | | E(DIHE)=49.391 E(IMPR)=10.907 E(VDW )=94.273 E(ELEC)=252.055 | | E(HARM)=0.000 E(CDIH)=2.602 E(NCS )=0.000 E(NOE )=8.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471655 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2168.348 E(kin)=6370.184 temperature=498.387 | | Etotal =-8538.532 grad(E)=34.548 E(BOND)=1977.224 E(ANGL)=1571.825 | | E(DIHE)=978.614 E(IMPR)=138.385 E(VDW )=621.779 E(ELEC)=-13874.312 | | E(HARM)=0.000 E(CDIH)=4.254 E(NCS )=0.000 E(NOE )=43.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2227.310 E(kin)=6390.096 temperature=499.944 | | Etotal =-8617.406 grad(E)=34.673 E(BOND)=1959.613 E(ANGL)=1561.507 | | E(DIHE)=994.694 E(IMPR)=137.538 E(VDW )=627.216 E(ELEC)=-13943.299 | | E(HARM)=0.000 E(CDIH)=3.721 E(NCS )=0.000 E(NOE )=41.604 | | 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)=39.300 E(kin)=47.902 temperature=3.748 | | Etotal =59.898 grad(E)=0.320 E(BOND)=31.233 E(ANGL)=32.337 | | E(DIHE)=12.187 E(IMPR)=7.912 E(VDW )=13.126 E(ELEC)=45.129 | | E(HARM)=0.000 E(CDIH)=1.957 E(NCS )=0.000 E(NOE )=5.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1716.991 E(kin)=6396.958 temperature=500.481 | | Etotal =-8113.950 grad(E)=35.330 E(BOND)=2027.444 E(ANGL)=1583.161 | | E(DIHE)=1026.711 E(IMPR)=148.672 E(VDW )=720.852 E(ELEC)=-13664.940 | | E(HARM)=0.000 E(CDIH)=4.401 E(NCS )=0.000 E(NOE )=39.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=399.747 E(kin)=47.629 temperature=3.726 | | Etotal =400.848 grad(E)=0.608 E(BOND)=65.905 E(ANGL)=46.933 | | E(DIHE)=48.802 E(IMPR)=11.067 E(VDW )=94.397 E(ELEC)=253.924 | | E(HARM)=0.000 E(CDIH)=2.579 E(NCS )=0.000 E(NOE )=8.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473162 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2286.108 E(kin)=6368.391 temperature=498.246 | | Etotal =-8654.500 grad(E)=34.890 E(BOND)=1997.033 E(ANGL)=1545.787 | | E(DIHE)=995.166 E(IMPR)=145.555 E(VDW )=607.225 E(ELEC)=-13986.089 | | E(HARM)=0.000 E(CDIH)=3.683 E(NCS )=0.000 E(NOE )=37.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2245.389 E(kin)=6407.175 temperature=501.281 | | Etotal =-8652.564 grad(E)=34.681 E(BOND)=1965.144 E(ANGL)=1563.889 | | E(DIHE)=989.895 E(IMPR)=142.236 E(VDW )=634.192 E(ELEC)=-13987.583 | | E(HARM)=0.000 E(CDIH)=5.263 E(NCS )=0.000 E(NOE )=34.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.848 E(kin)=49.826 temperature=3.898 | | Etotal =67.625 grad(E)=0.480 E(BOND)=36.162 E(ANGL)=38.038 | | E(DIHE)=6.270 E(IMPR)=7.128 E(VDW )=34.650 E(ELEC)=48.765 | | E(HARM)=0.000 E(CDIH)=2.114 E(NCS )=0.000 E(NOE )=4.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1741.009 E(kin)=6397.423 temperature=500.518 | | Etotal =-8138.432 grad(E)=35.300 E(BOND)=2024.612 E(ANGL)=1582.285 | | E(DIHE)=1025.038 E(IMPR)=148.379 E(VDW )=716.913 E(ELEC)=-13679.605 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=39.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=405.937 E(kin)=47.778 temperature=3.738 | | Etotal =407.640 grad(E)=0.618 E(BOND)=66.135 E(ANGL)=46.738 | | E(DIHE)=48.311 E(IMPR)=11.001 E(VDW )=94.266 E(ELEC)=257.238 | | E(HARM)=0.000 E(CDIH)=2.566 E(NCS )=0.000 E(NOE )=8.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474415 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2450.007 E(kin)=6414.791 temperature=501.877 | | Etotal =-8864.798 grad(E)=34.578 E(BOND)=1916.178 E(ANGL)=1538.941 | | E(DIHE)=994.829 E(IMPR)=150.279 E(VDW )=639.847 E(ELEC)=-14148.816 | | E(HARM)=0.000 E(CDIH)=8.875 E(NCS )=0.000 E(NOE )=35.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2365.248 E(kin)=6412.381 temperature=501.688 | | Etotal =-8777.629 grad(E)=34.520 E(BOND)=1954.389 E(ANGL)=1525.488 | | E(DIHE)=992.902 E(IMPR)=150.927 E(VDW )=611.440 E(ELEC)=-14055.539 | | E(HARM)=0.000 E(CDIH)=4.802 E(NCS )=0.000 E(NOE )=37.962 | | 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 50 steps ----------------------- | E(kin)+E(total)=40.206 E(kin)=44.682 temperature=3.496 | | Etotal =58.371 grad(E)=0.317 E(BOND)=38.306 E(ANGL)=39.265 | | E(DIHE)=6.243 E(IMPR)=6.144 E(VDW )=17.692 E(ELEC)=57.230 | | E(HARM)=0.000 E(CDIH)=2.343 E(NCS )=0.000 E(NOE )=5.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1768.150 E(kin)=6398.073 temperature=500.569 | | Etotal =-8166.223 grad(E)=35.266 E(BOND)=2021.559 E(ANGL)=1579.816 | | E(DIHE)=1023.640 E(IMPR)=148.490 E(VDW )=712.327 E(ELEC)=-13695.950 | | E(HARM)=0.000 E(CDIH)=4.456 E(NCS )=0.000 E(NOE )=39.439 | | 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 1150 steps ----------------------- | E(kin)+E(total)=417.009 E(kin)=47.745 temperature=3.735 | | Etotal =419.626 grad(E)=0.628 E(BOND)=66.727 E(ANGL)=47.861 | | E(DIHE)=47.719 E(IMPR)=10.848 E(VDW )=94.742 E(ELEC)=263.276 | | E(HARM)=0.000 E(CDIH)=2.558 E(NCS )=0.000 E(NOE )=8.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475578 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2279.606 E(kin)=6373.007 temperature=498.607 | | Etotal =-8652.612 grad(E)=35.037 E(BOND)=1928.157 E(ANGL)=1653.025 | | E(DIHE)=1033.829 E(IMPR)=142.172 E(VDW )=577.310 E(ELEC)=-14020.459 | | E(HARM)=0.000 E(CDIH)=2.721 E(NCS )=0.000 E(NOE )=30.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2376.907 E(kin)=6369.659 temperature=498.346 | | Etotal =-8746.567 grad(E)=34.489 E(BOND)=1940.717 E(ANGL)=1535.817 | | E(DIHE)=1005.247 E(IMPR)=147.782 E(VDW )=622.793 E(ELEC)=-14038.703 | | E(HARM)=0.000 E(CDIH)=3.306 E(NCS )=0.000 E(NOE )=36.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.602 E(kin)=41.046 temperature=3.211 | | Etotal =71.906 grad(E)=0.467 E(BOND)=28.935 E(ANGL)=47.018 | | E(DIHE)=14.674 E(IMPR)=7.015 E(VDW )=24.555 E(ELEC)=51.250 | | E(HARM)=0.000 E(CDIH)=1.824 E(NCS )=0.000 E(NOE )=5.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1793.515 E(kin)=6396.889 temperature=500.476 | | Etotal =-8190.404 grad(E)=35.234 E(BOND)=2018.190 E(ANGL)=1577.982 | | E(DIHE)=1022.874 E(IMPR)=148.461 E(VDW )=708.596 E(ELEC)=-13710.232 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=39.316 | | 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 1200 steps ----------------------- | E(kin)+E(total)=426.125 E(kin)=47.823 temperature=3.742 | | Etotal =427.098 grad(E)=0.642 E(BOND)=67.549 E(ANGL)=48.628 | | E(DIHE)=46.955 E(IMPR)=10.716 E(VDW )=94.590 E(ELEC)=266.883 | | E(HARM)=0.000 E(CDIH)=2.542 E(NCS )=0.000 E(NOE )=8.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475928 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2310.431 E(kin)=6320.981 temperature=494.537 | | Etotal =-8631.412 grad(E)=35.201 E(BOND)=1934.582 E(ANGL)=1588.200 | | E(DIHE)=983.362 E(IMPR)=145.078 E(VDW )=575.082 E(ELEC)=-13896.989 | | E(HARM)=0.000 E(CDIH)=3.461 E(NCS )=0.000 E(NOE )=35.811 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2308.592 E(kin)=6394.147 temperature=500.261 | | Etotal =-8702.739 grad(E)=34.571 E(BOND)=1953.034 E(ANGL)=1530.344 | | E(DIHE)=1001.399 E(IMPR)=141.640 E(VDW )=604.696 E(ELEC)=-13975.278 | | E(HARM)=0.000 E(CDIH)=5.871 E(NCS )=0.000 E(NOE )=35.555 | | 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)=13.402 E(kin)=39.035 temperature=3.054 | | Etotal =41.226 grad(E)=0.397 E(BOND)=30.202 E(ANGL)=40.597 | | E(DIHE)=13.122 E(IMPR)=6.509 E(VDW )=30.679 E(ELEC)=43.897 | | E(HARM)=0.000 E(CDIH)=2.906 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 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1814.118 E(kin)=6396.780 temperature=500.467 | | Etotal =-8210.898 grad(E)=35.207 E(BOND)=2015.584 E(ANGL)=1576.077 | | E(DIHE)=1022.015 E(IMPR)=148.188 E(VDW )=704.440 E(ELEC)=-13720.834 | | E(HARM)=0.000 E(CDIH)=4.466 E(NCS )=0.000 E(NOE )=39.165 | | 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 1250 steps ----------------------- | E(kin)+E(total)=429.551 E(kin)=47.506 temperature=3.717 | | Etotal =430.423 grad(E)=0.647 E(BOND)=67.675 E(ANGL)=49.225 | | E(DIHE)=46.273 E(IMPR)=10.664 E(VDW )=95.087 E(ELEC)=266.744 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=8.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476339 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2262.723 E(kin)=6408.393 temperature=501.376 | | Etotal =-8671.116 grad(E)=34.731 E(BOND)=1898.601 E(ANGL)=1601.963 | | E(DIHE)=998.155 E(IMPR)=138.260 E(VDW )=518.823 E(ELEC)=-13865.979 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=33.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2227.675 E(kin)=6385.975 temperature=499.622 | | Etotal =-8613.650 grad(E)=34.679 E(BOND)=1962.219 E(ANGL)=1553.619 | | E(DIHE)=991.385 E(IMPR)=142.186 E(VDW )=597.152 E(ELEC)=-13905.371 | | E(HARM)=0.000 E(CDIH)=5.275 E(NCS )=0.000 E(NOE )=39.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.458 E(kin)=50.511 temperature=3.952 | | Etotal =59.056 grad(E)=0.383 E(BOND)=31.809 E(ANGL)=35.241 | | E(DIHE)=12.796 E(IMPR)=3.875 E(VDW )=57.373 E(ELEC)=30.329 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=6.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1830.024 E(kin)=6396.364 temperature=500.435 | | Etotal =-8226.388 grad(E)=35.187 E(BOND)=2013.531 E(ANGL)=1575.213 | | E(DIHE)=1020.837 E(IMPR)=147.957 E(VDW )=700.314 E(ELEC)=-13727.931 | | E(HARM)=0.000 E(CDIH)=4.497 E(NCS )=0.000 E(NOE )=39.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=428.736 E(kin)=47.670 temperature=3.730 | | Etotal =429.268 grad(E)=0.647 E(BOND)=67.438 E(ANGL)=48.953 | | E(DIHE)=45.823 E(IMPR)=10.548 E(VDW )=96.156 E(ELEC)=264.027 | | E(HARM)=0.000 E(CDIH)=2.609 E(NCS )=0.000 E(NOE )=8.075 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 476239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476646 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2236.277 E(kin)=6340.936 temperature=496.098 | | Etotal =-8577.213 grad(E)=35.149 E(BOND)=1956.587 E(ANGL)=1559.004 | | E(DIHE)=1022.484 E(IMPR)=129.816 E(VDW )=536.101 E(ELEC)=-13823.432 | | E(HARM)=0.000 E(CDIH)=3.318 E(NCS )=0.000 E(NOE )=38.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2257.301 E(kin)=6387.244 temperature=499.721 | | Etotal =-8644.545 grad(E)=34.621 E(BOND)=1951.444 E(ANGL)=1532.474 | | E(DIHE)=1025.229 E(IMPR)=137.677 E(VDW )=477.746 E(ELEC)=-13815.088 | | E(HARM)=0.000 E(CDIH)=5.191 E(NCS )=0.000 E(NOE )=40.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.179 E(kin)=55.473 temperature=4.340 | | Etotal =65.395 grad(E)=0.494 E(BOND)=37.788 E(ANGL)=43.243 | | E(DIHE)=9.678 E(IMPR)=7.445 E(VDW )=29.436 E(ELEC)=41.937 | | E(HARM)=0.000 E(CDIH)=2.585 E(NCS )=0.000 E(NOE )=9.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1845.849 E(kin)=6396.026 temperature=500.408 | | Etotal =-8241.875 grad(E)=35.166 E(BOND)=2011.232 E(ANGL)=1573.630 | | E(DIHE)=1021.000 E(IMPR)=147.576 E(VDW )=692.071 E(ELEC)=-13731.159 | | E(HARM)=0.000 E(CDIH)=4.523 E(NCS )=0.000 E(NOE )=39.252 | | 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 1350 steps ----------------------- | E(kin)+E(total)=428.450 E(kin)=48.013 temperature=3.756 | | Etotal =428.767 grad(E)=0.651 E(BOND)=67.601 E(ANGL)=49.417 | | E(DIHE)=45.013 E(IMPR)=10.628 E(VDW )=103.453 E(ELEC)=259.740 | | E(HARM)=0.000 E(CDIH)=2.611 E(NCS )=0.000 E(NOE )=8.157 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 476793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477368 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2288.783 E(kin)=6459.990 temperature=505.413 | | Etotal =-8748.773 grad(E)=34.267 E(BOND)=1929.136 E(ANGL)=1519.313 | | E(DIHE)=977.482 E(IMPR)=134.834 E(VDW )=595.800 E(ELEC)=-13937.633 | | E(HARM)=0.000 E(CDIH)=3.672 E(NCS )=0.000 E(NOE )=28.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2228.309 E(kin)=6399.005 temperature=500.641 | | Etotal =-8627.314 grad(E)=34.620 E(BOND)=1951.081 E(ANGL)=1559.842 | | E(DIHE)=987.859 E(IMPR)=135.158 E(VDW )=581.504 E(ELEC)=-13879.316 | | E(HARM)=0.000 E(CDIH)=5.194 E(NCS )=0.000 E(NOE )=31.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.076 E(kin)=56.389 temperature=4.412 | | Etotal =69.555 grad(E)=0.444 E(BOND)=36.413 E(ANGL)=47.111 | | E(DIHE)=9.481 E(IMPR)=6.317 E(VDW )=24.069 E(ELEC)=37.057 | | E(HARM)=0.000 E(CDIH)=2.426 E(NCS )=0.000 E(NOE )=4.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1859.509 E(kin)=6396.133 temperature=500.417 | | Etotal =-8255.641 grad(E)=35.147 E(BOND)=2009.084 E(ANGL)=1573.138 | | E(DIHE)=1019.816 E(IMPR)=147.133 E(VDW )=688.122 E(ELEC)=-13736.450 | | E(HARM)=0.000 E(CDIH)=4.547 E(NCS )=0.000 E(NOE )=38.970 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=426.728 E(kin)=48.340 temperature=3.782 | | Etotal =427.276 grad(E)=0.652 E(BOND)=67.666 E(ANGL)=49.402 | | E(DIHE)=44.664 E(IMPR)=10.755 E(VDW )=103.740 E(ELEC)=256.632 | | E(HARM)=0.000 E(CDIH)=2.608 E(NCS )=0.000 E(NOE )=8.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477865 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2333.800 E(kin)=6381.868 temperature=499.301 | | Etotal =-8715.667 grad(E)=34.261 E(BOND)=1950.500 E(ANGL)=1536.555 | | E(DIHE)=973.692 E(IMPR)=141.671 E(VDW )=583.464 E(ELEC)=-13950.265 | | E(HARM)=0.000 E(CDIH)=6.006 E(NCS )=0.000 E(NOE )=42.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2294.333 E(kin)=6394.351 temperature=500.277 | | Etotal =-8688.684 grad(E)=34.526 E(BOND)=1939.538 E(ANGL)=1559.854 | | E(DIHE)=985.097 E(IMPR)=143.127 E(VDW )=559.719 E(ELEC)=-13919.177 | | E(HARM)=0.000 E(CDIH)=3.442 E(NCS )=0.000 E(NOE )=39.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.121 E(kin)=40.798 temperature=3.192 | | Etotal =50.474 grad(E)=0.338 E(BOND)=33.089 E(ANGL)=33.402 | | E(DIHE)=7.563 E(IMPR)=4.506 E(VDW )=22.860 E(ELEC)=63.654 | | E(HARM)=0.000 E(CDIH)=1.838 E(NCS )=0.000 E(NOE )=8.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1874.503 E(kin)=6396.071 temperature=500.412 | | Etotal =-8270.574 grad(E)=35.125 E(BOND)=2006.686 E(ANGL)=1572.680 | | E(DIHE)=1018.619 E(IMPR)=146.995 E(VDW )=683.694 E(ELEC)=-13742.751 | | E(HARM)=0.000 E(CDIH)=4.509 E(NCS )=0.000 E(NOE )=38.996 | | 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 1450 steps ----------------------- | E(kin)+E(total)=426.784 E(kin)=48.101 temperature=3.763 | | Etotal =427.318 grad(E)=0.654 E(BOND)=67.967 E(ANGL)=48.998 | | E(DIHE)=44.364 E(IMPR)=10.626 E(VDW )=104.679 E(ELEC)=254.638 | | E(HARM)=0.000 E(CDIH)=2.593 E(NCS )=0.000 E(NOE )=8.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478379 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2338.968 E(kin)=6363.915 temperature=497.896 | | Etotal =-8702.884 grad(E)=34.091 E(BOND)=1957.910 E(ANGL)=1538.474 | | E(DIHE)=965.280 E(IMPR)=145.893 E(VDW )=591.792 E(ELEC)=-13945.813 | | E(HARM)=0.000 E(CDIH)=7.536 E(NCS )=0.000 E(NOE )=36.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2312.575 E(kin)=6390.004 temperature=499.937 | | Etotal =-8702.579 grad(E)=34.546 E(BOND)=1944.639 E(ANGL)=1560.676 | | E(DIHE)=966.751 E(IMPR)=148.328 E(VDW )=596.193 E(ELEC)=-13965.913 | | E(HARM)=0.000 E(CDIH)=5.262 E(NCS )=0.000 E(NOE )=41.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.005 E(kin)=47.678 temperature=3.730 | | Etotal =49.064 grad(E)=0.373 E(BOND)=39.653 E(ANGL)=43.423 | | E(DIHE)=7.150 E(IMPR)=6.378 E(VDW )=16.608 E(ELEC)=25.297 | | E(HARM)=0.000 E(CDIH)=3.257 E(NCS )=0.000 E(NOE )=3.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1889.105 E(kin)=6395.869 temperature=500.396 | | Etotal =-8284.974 grad(E)=35.106 E(BOND)=2004.617 E(ANGL)=1572.280 | | E(DIHE)=1016.890 E(IMPR)=147.039 E(VDW )=680.778 E(ELEC)=-13750.190 | | E(HARM)=0.000 E(CDIH)=4.534 E(NCS )=0.000 E(NOE )=39.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=426.929 E(kin)=48.099 temperature=3.763 | | Etotal =427.326 grad(E)=0.655 E(BOND)=68.132 E(ANGL)=48.870 | | E(DIHE)=44.620 E(IMPR)=10.515 E(VDW )=104.156 E(ELEC)=253.585 | | E(HARM)=0.000 E(CDIH)=2.621 E(NCS )=0.000 E(NOE )=8.083 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 478316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478739 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2130.602 E(kin)=6439.410 temperature=503.803 | | Etotal =-8570.013 grad(E)=34.549 E(BOND)=1983.082 E(ANGL)=1539.373 | | E(DIHE)=990.588 E(IMPR)=154.854 E(VDW )=558.701 E(ELEC)=-13841.494 | | E(HARM)=0.000 E(CDIH)=6.744 E(NCS )=0.000 E(NOE )=38.139 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2207.960 E(kin)=6368.280 temperature=498.238 | | Etotal =-8576.240 grad(E)=34.695 E(BOND)=1953.641 E(ANGL)=1552.398 | | E(DIHE)=989.469 E(IMPR)=142.871 E(VDW )=590.257 E(ELEC)=-13850.209 | | E(HARM)=0.000 E(CDIH)=5.916 E(NCS )=0.000 E(NOE )=39.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.887 E(kin)=43.323 temperature=3.389 | | Etotal =67.763 grad(E)=0.440 E(BOND)=28.177 E(ANGL)=42.845 | | E(DIHE)=11.465 E(IMPR)=9.125 E(VDW )=18.019 E(ELEC)=26.821 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=2.539 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-1899.391 E(kin)=6394.979 temperature=500.326 | | Etotal =-8294.370 grad(E)=35.093 E(BOND)=2002.973 E(ANGL)=1571.638 | | E(DIHE)=1016.005 E(IMPR)=146.905 E(VDW )=677.858 E(ELEC)=-13753.417 | | E(HARM)=0.000 E(CDIH)=4.579 E(NCS )=0.000 E(NOE )=39.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=423.894 E(kin)=48.200 temperature=3.771 | | Etotal =423.690 grad(E)=0.653 E(BOND)=67.816 E(ANGL)=48.814 | | E(DIHE)=44.209 E(IMPR)=10.499 E(VDW )=103.753 E(ELEC)=250.133 | | E(HARM)=0.000 E(CDIH)=2.627 E(NCS )=0.000 E(NOE )=7.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478804 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2201.844 E(kin)=6338.045 temperature=495.872 | | Etotal =-8539.888 grad(E)=34.833 E(BOND)=1955.591 E(ANGL)=1556.651 | | E(DIHE)=1004.520 E(IMPR)=137.818 E(VDW )=593.983 E(ELEC)=-13829.698 | | E(HARM)=0.000 E(CDIH)=3.859 E(NCS )=0.000 E(NOE )=37.387 | | 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)=-2183.447 E(kin)=6397.639 temperature=500.535 | | Etotal =-8581.086 grad(E)=34.708 E(BOND)=1952.026 E(ANGL)=1552.820 | | E(DIHE)=991.772 E(IMPR)=139.642 E(VDW )=521.821 E(ELEC)=-13790.593 | | E(HARM)=0.000 E(CDIH)=5.433 E(NCS )=0.000 E(NOE )=45.995 | | 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)=40.487 E(kin)=45.070 temperature=3.526 | | Etotal =55.956 grad(E)=0.336 E(BOND)=33.948 E(ANGL)=38.811 | | E(DIHE)=8.854 E(IMPR)=6.307 E(VDW )=31.953 E(ELEC)=52.171 | | E(HARM)=0.000 E(CDIH)=2.670 E(NCS )=0.000 E(NOE )=7.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1908.267 E(kin)=6395.062 temperature=500.333 | | Etotal =-8303.329 grad(E)=35.081 E(BOND)=2001.381 E(ANGL)=1571.050 | | E(DIHE)=1015.248 E(IMPR)=146.678 E(VDW )=672.981 E(ELEC)=-13754.578 | | E(HARM)=0.000 E(CDIH)=4.605 E(NCS )=0.000 E(NOE )=39.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=420.196 E(kin)=48.107 temperature=3.764 | | Etotal =420.107 grad(E)=0.649 E(BOND)=67.601 E(ANGL)=48.643 | | E(DIHE)=43.745 E(IMPR)=10.470 E(VDW )=105.817 E(ELEC)=246.451 | | E(HARM)=0.000 E(CDIH)=2.632 E(NCS )=0.000 E(NOE )=8.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477822 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2104.312 E(kin)=6462.354 temperature=505.598 | | Etotal =-8566.665 grad(E)=34.514 E(BOND)=1928.954 E(ANGL)=1570.647 | | E(DIHE)=998.984 E(IMPR)=144.360 E(VDW )=535.044 E(ELEC)=-13776.486 | | E(HARM)=0.000 E(CDIH)=3.771 E(NCS )=0.000 E(NOE )=28.060 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2138.248 E(kin)=6381.970 temperature=499.309 | | Etotal =-8520.218 grad(E)=34.729 E(BOND)=1961.254 E(ANGL)=1588.249 | | E(DIHE)=1003.423 E(IMPR)=141.564 E(VDW )=569.721 E(ELEC)=-13824.155 | | E(HARM)=0.000 E(CDIH)=5.365 E(NCS )=0.000 E(NOE )=34.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.135 E(kin)=41.286 temperature=3.230 | | Etotal =41.684 grad(E)=0.271 E(BOND)=34.181 E(ANGL)=30.667 | | E(DIHE)=4.206 E(IMPR)=4.617 E(VDW )=26.674 E(ELEC)=36.978 | | E(HARM)=0.000 E(CDIH)=1.750 E(NCS )=0.000 E(NOE )=4.741 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1915.236 E(kin)=6394.665 temperature=500.302 | | Etotal =-8309.902 grad(E)=35.070 E(BOND)=2000.165 E(ANGL)=1571.571 | | E(DIHE)=1014.890 E(IMPR)=146.523 E(VDW )=669.852 E(ELEC)=-13756.687 | | E(HARM)=0.000 E(CDIH)=4.628 E(NCS )=0.000 E(NOE )=39.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=415.678 E(kin)=47.967 temperature=3.753 | | Etotal =415.424 grad(E)=0.644 E(BOND)=67.187 E(ANGL)=48.287 | | E(DIHE)=43.131 E(IMPR)=10.378 E(VDW )=105.796 E(ELEC)=243.066 | | E(HARM)=0.000 E(CDIH)=2.613 E(NCS )=0.000 E(NOE )=8.016 | | 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 477629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477367 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2099.971 E(kin)=6419.990 temperature=502.283 | | Etotal =-8519.961 grad(E)=34.708 E(BOND)=1970.047 E(ANGL)=1567.036 | | E(DIHE)=995.903 E(IMPR)=142.056 E(VDW )=549.527 E(ELEC)=-13785.575 | | E(HARM)=0.000 E(CDIH)=10.830 E(NCS )=0.000 E(NOE )=30.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2142.917 E(kin)=6389.136 temperature=499.869 | | Etotal =-8532.053 grad(E)=34.799 E(BOND)=1961.806 E(ANGL)=1585.549 | | E(DIHE)=999.401 E(IMPR)=146.197 E(VDW )=531.417 E(ELEC)=-13799.509 | | E(HARM)=0.000 E(CDIH)=5.262 E(NCS )=0.000 E(NOE )=37.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.040 E(kin)=32.663 temperature=2.555 | | Etotal =43.863 grad(E)=0.194 E(BOND)=26.898 E(ANGL)=29.690 | | E(DIHE)=4.284 E(IMPR)=5.782 E(VDW )=20.057 E(ELEC)=22.968 | | E(HARM)=0.000 E(CDIH)=3.123 E(NCS )=0.000 E(NOE )=4.301 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1921.933 E(kin)=6394.503 temperature=500.289 | | Etotal =-8316.436 grad(E)=35.062 E(BOND)=1999.037 E(ANGL)=1571.982 | | E(DIHE)=1014.434 E(IMPR)=146.513 E(VDW )=665.781 E(ELEC)=-13757.946 | | E(HARM)=0.000 E(CDIH)=4.647 E(NCS )=0.000 E(NOE )=39.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=411.356 E(kin)=47.597 temperature=3.724 | | Etotal =411.055 grad(E)=0.637 E(BOND)=66.668 E(ANGL)=47.901 | | E(DIHE)=42.578 E(IMPR)=10.273 E(VDW )=106.877 E(ELEC)=239.607 | | E(HARM)=0.000 E(CDIH)=2.632 E(NCS )=0.000 E(NOE )=7.935 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 477519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477401 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2192.853 E(kin)=6458.631 temperature=505.306 | | Etotal =-8651.484 grad(E)=34.358 E(BOND)=1962.810 E(ANGL)=1543.319 | | E(DIHE)=982.453 E(IMPR)=132.064 E(VDW )=435.847 E(ELEC)=-13762.143 | | E(HARM)=0.000 E(CDIH)=3.473 E(NCS )=0.000 E(NOE )=50.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2127.832 E(kin)=6402.871 temperature=500.944 | | Etotal =-8530.703 grad(E)=34.765 E(BOND)=1964.335 E(ANGL)=1592.963 | | E(DIHE)=981.274 E(IMPR)=134.331 E(VDW )=525.940 E(ELEC)=-13781.486 | | E(HARM)=0.000 E(CDIH)=7.277 E(NCS )=0.000 E(NOE )=44.662 | | 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)=23.916 E(kin)=29.919 temperature=2.341 | | Etotal =43.989 grad(E)=0.257 E(BOND)=28.946 E(ANGL)=29.516 | | E(DIHE)=5.823 E(IMPR)=4.274 E(VDW )=41.616 E(ELEC)=35.987 | | E(HARM)=0.000 E(CDIH)=3.554 E(NCS )=0.000 E(NOE )=6.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1927.816 E(kin)=6394.742 temperature=500.308 | | Etotal =-8322.558 grad(E)=35.054 E(BOND)=1998.045 E(ANGL)=1572.582 | | E(DIHE)=1013.487 E(IMPR)=146.165 E(VDW )=661.785 E(ELEC)=-13758.619 | | E(HARM)=0.000 E(CDIH)=4.722 E(NCS )=0.000 E(NOE )=39.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=406.906 E(kin)=47.204 temperature=3.693 | | Etotal =406.778 grad(E)=0.631 E(BOND)=66.144 E(ANGL)=47.603 | | E(DIHE)=42.339 E(IMPR)=10.351 E(VDW )=108.113 E(ELEC)=236.270 | | E(HARM)=0.000 E(CDIH)=2.698 E(NCS )=0.000 E(NOE )=7.943 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 477416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477797 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2162.635 E(kin)=6422.221 temperature=502.458 | | Etotal =-8584.857 grad(E)=34.542 E(BOND)=1968.248 E(ANGL)=1553.490 | | E(DIHE)=1007.759 E(IMPR)=133.339 E(VDW )=622.765 E(ELEC)=-13900.906 | | E(HARM)=0.000 E(CDIH)=1.489 E(NCS )=0.000 E(NOE )=28.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2210.366 E(kin)=6386.326 temperature=499.649 | | Etotal =-8596.692 grad(E)=34.610 E(BOND)=1952.919 E(ANGL)=1557.363 | | E(DIHE)=998.724 E(IMPR)=140.726 E(VDW )=552.804 E(ELEC)=-13838.526 | | E(HARM)=0.000 E(CDIH)=5.980 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)=40.878 E(kin)=40.711 temperature=3.185 | | Etotal =58.310 grad(E)=0.323 E(BOND)=29.087 E(ANGL)=28.509 | | E(DIHE)=9.714 E(IMPR)=6.192 E(VDW )=62.074 E(ELEC)=40.280 | | E(HARM)=0.000 E(CDIH)=3.586 E(NCS )=0.000 E(NOE )=5.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1935.664 E(kin)=6394.508 temperature=500.290 | | Etotal =-8330.172 grad(E)=35.041 E(BOND)=1996.792 E(ANGL)=1572.159 | | E(DIHE)=1013.077 E(IMPR)=146.014 E(VDW )=658.758 E(ELEC)=-13760.838 | | E(HARM)=0.000 E(CDIH)=4.757 E(NCS )=0.000 E(NOE )=39.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=403.950 E(kin)=47.056 temperature=3.682 | | Etotal =403.728 grad(E)=0.629 E(BOND)=65.818 E(ANGL)=47.244 | | E(DIHE)=41.849 E(IMPR)=10.298 E(VDW )=108.589 E(ELEC)=233.432 | | E(HARM)=0.000 E(CDIH)=2.735 E(NCS )=0.000 E(NOE )=7.946 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 478014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478144 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2104.749 E(kin)=6402.618 temperature=500.924 | | Etotal =-8507.367 grad(E)=35.121 E(BOND)=1974.641 E(ANGL)=1596.349 | | E(DIHE)=992.262 E(IMPR)=146.211 E(VDW )=570.489 E(ELEC)=-13831.804 | | E(HARM)=0.000 E(CDIH)=1.106 E(NCS )=0.000 E(NOE )=43.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2155.021 E(kin)=6385.142 temperature=499.557 | | Etotal =-8540.163 grad(E)=34.688 E(BOND)=1954.385 E(ANGL)=1579.247 | | E(DIHE)=987.836 E(IMPR)=143.520 E(VDW )=554.172 E(ELEC)=-13797.123 | | E(HARM)=0.000 E(CDIH)=4.141 E(NCS )=0.000 E(NOE )=33.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.066 E(kin)=36.890 temperature=2.886 | | Etotal =49.538 grad(E)=0.285 E(BOND)=35.233 E(ANGL)=30.736 | | E(DIHE)=6.902 E(IMPR)=6.051 E(VDW )=29.635 E(ELEC)=57.577 | | E(HARM)=0.000 E(CDIH)=1.475 E(NCS )=0.000 E(NOE )=5.823 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-1941.593 E(kin)=6394.255 temperature=500.270 | | Etotal =-8335.848 grad(E)=35.032 E(BOND)=1995.646 E(ANGL)=1572.351 | | E(DIHE)=1012.394 E(IMPR)=145.947 E(VDW )=655.931 E(ELEC)=-13761.819 | | E(HARM)=0.000 E(CDIH)=4.740 E(NCS )=0.000 E(NOE )=38.962 | | 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 1850 steps ----------------------- | E(kin)+E(total)=400.073 E(kin)=46.835 temperature=3.664 | | Etotal =399.771 grad(E)=0.625 E(BOND)=65.542 E(ANGL)=46.888 | | E(DIHE)=41.497 E(IMPR)=10.214 E(VDW )=108.555 E(ELEC)=230.525 | | E(HARM)=0.000 E(CDIH)=2.710 E(NCS )=0.000 E(NOE )=7.945 | | 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 478180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478160 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2209.802 E(kin)=6322.647 temperature=494.667 | | Etotal =-8532.449 grad(E)=35.060 E(BOND)=1962.326 E(ANGL)=1586.175 | | E(DIHE)=987.007 E(IMPR)=129.669 E(VDW )=647.263 E(ELEC)=-13880.955 | | E(HARM)=0.000 E(CDIH)=1.641 E(NCS )=0.000 E(NOE )=34.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2179.145 E(kin)=6401.738 temperature=500.855 | | Etotal =-8580.882 grad(E)=34.647 E(BOND)=1956.402 E(ANGL)=1566.254 | | E(DIHE)=984.050 E(IMPR)=142.689 E(VDW )=626.558 E(ELEC)=-13902.721 | | E(HARM)=0.000 E(CDIH)=5.874 E(NCS )=0.000 E(NOE )=40.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.360 E(kin)=44.105 temperature=3.451 | | Etotal =48.029 grad(E)=0.354 E(BOND)=32.113 E(ANGL)=39.384 | | E(DIHE)=3.243 E(IMPR)=5.510 E(VDW )=36.566 E(ELEC)=54.333 | | E(HARM)=0.000 E(CDIH)=2.959 E(NCS )=0.000 E(NOE )=4.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1947.844 E(kin)=6394.452 temperature=500.285 | | Etotal =-8342.296 grad(E)=35.022 E(BOND)=1994.613 E(ANGL)=1572.190 | | E(DIHE)=1011.649 E(IMPR)=145.861 E(VDW )=655.158 E(ELEC)=-13765.527 | | E(HARM)=0.000 E(CDIH)=4.770 E(NCS )=0.000 E(NOE )=38.990 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=396.632 E(kin)=46.781 temperature=3.660 | | Etotal =396.497 grad(E)=0.622 E(BOND)=65.186 E(ANGL)=46.716 | | E(DIHE)=41.202 E(IMPR)=10.132 E(VDW )=107.385 E(ELEC)=228.757 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=7.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478523 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2134.406 E(kin)=6423.928 temperature=502.591 | | Etotal =-8558.334 grad(E)=34.605 E(BOND)=1914.798 E(ANGL)=1583.416 | | E(DIHE)=978.032 E(IMPR)=156.318 E(VDW )=536.720 E(ELEC)=-13767.360 | | E(HARM)=0.000 E(CDIH)=3.369 E(NCS )=0.000 E(NOE )=36.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2121.201 E(kin)=6382.761 temperature=499.371 | | Etotal =-8503.962 grad(E)=34.791 E(BOND)=1962.244 E(ANGL)=1577.012 | | E(DIHE)=988.358 E(IMPR)=139.888 E(VDW )=529.287 E(ELEC)=-13743.434 | | E(HARM)=0.000 E(CDIH)=4.790 E(NCS )=0.000 E(NOE )=37.893 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.767 E(kin)=50.176 temperature=3.926 | | Etotal =50.941 grad(E)=0.211 E(BOND)=27.578 E(ANGL)=31.925 | | E(DIHE)=6.870 E(IMPR)=5.888 E(VDW )=35.932 E(ELEC)=48.292 | | E(HARM)=0.000 E(CDIH)=2.689 E(NCS )=0.000 E(NOE )=4.905 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-1952.289 E(kin)=6394.152 temperature=500.262 | | Etotal =-8346.441 grad(E)=35.016 E(BOND)=1993.783 E(ANGL)=1572.314 | | E(DIHE)=1011.051 E(IMPR)=145.708 E(VDW )=651.931 E(ELEC)=-13764.961 | | E(HARM)=0.000 E(CDIH)=4.771 E(NCS )=0.000 E(NOE )=38.962 | | 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 1950 steps ----------------------- | E(kin)+E(total)=392.520 E(kin)=46.907 temperature=3.670 | | Etotal =392.299 grad(E)=0.616 E(BOND)=64.699 E(ANGL)=46.402 | | E(DIHE)=40.851 E(IMPR)=10.090 E(VDW )=108.003 E(ELEC)=225.964 | | E(HARM)=0.000 E(CDIH)=2.722 E(NCS )=0.000 E(NOE )=7.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478534 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2118.586 E(kin)=6437.581 temperature=503.660 | | Etotal =-8556.167 grad(E)=35.110 E(BOND)=1966.097 E(ANGL)=1594.910 | | E(DIHE)=963.120 E(IMPR)=143.987 E(VDW )=600.011 E(ELEC)=-13876.235 | | E(HARM)=0.000 E(CDIH)=7.830 E(NCS )=0.000 E(NOE )=44.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2123.926 E(kin)=6390.246 temperature=499.956 | | Etotal =-8514.172 grad(E)=34.800 E(BOND)=1968.372 E(ANGL)=1578.546 | | E(DIHE)=975.186 E(IMPR)=147.814 E(VDW )=565.279 E(ELEC)=-13792.501 | | E(HARM)=0.000 E(CDIH)=3.600 E(NCS )=0.000 E(NOE )=39.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.899 E(kin)=38.978 temperature=3.050 | | Etotal =40.711 grad(E)=0.269 E(BOND)=39.271 E(ANGL)=29.343 | | E(DIHE)=7.845 E(IMPR)=13.576 E(VDW )=32.502 E(ELEC)=44.242 | | E(HARM)=0.000 E(CDIH)=1.665 E(NCS )=0.000 E(NOE )=5.554 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-1956.580 E(kin)=6394.054 temperature=500.254 | | Etotal =-8350.635 grad(E)=35.010 E(BOND)=1993.148 E(ANGL)=1572.470 | | E(DIHE)=1010.155 E(IMPR)=145.760 E(VDW )=649.765 E(ELEC)=-13765.649 | | E(HARM)=0.000 E(CDIH)=4.742 E(NCS )=0.000 E(NOE )=38.976 | | 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 2000 steps ----------------------- | E(kin)+E(total)=388.518 E(kin)=46.729 temperature=3.656 | | Etotal =388.302 grad(E)=0.611 E(BOND)=64.309 E(ANGL)=46.063 | | E(DIHE)=40.743 E(IMPR)=10.197 E(VDW )=107.622 E(ELEC)=223.273 | | E(HARM)=0.000 E(CDIH)=2.707 E(NCS )=0.000 E(NOE )=7.764 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 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: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4288 SELRPN: 0 atoms have been selected out of 4288 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: 532 atoms have been selected out of 4288 SELRPN: 532 atoms have been selected out of 4288 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: 532 atoms have been selected out of 4288 SELRPN: 532 atoms have been selected out of 4288 SELRPN: 532 atoms have been selected out of 4288 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 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: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 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: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 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 4288 SELRPN: 6 atoms have been selected out of 4288 SELRPN: 6 atoms have been selected out of 4288 SELRPN: 6 atoms have been selected out of 4288 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: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 62 atoms have been selected out of 4288 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 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= 12864 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 velocity [A/ps] : 0.00500 -0.00698 0.01736 ang. mom. [amu A/ps] : 71230.85309-325760.99322 386171.10396 kin. ener. [Kcal/mol] : 0.09611 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 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 9061 exclusions, 2702 interactions(1-4) and 6359 GB exclusions NBONDS: found 478561 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)=-1363.729 E(kin)=6480.298 temperature=507.002 | | Etotal =-7844.027 grad(E)=34.749 E(BOND)=1939.112 E(ANGL)=1634.360 | | E(DIHE)=1605.201 E(IMPR)=201.582 E(VDW )=600.011 E(ELEC)=-13876.235 | | E(HARM)=0.000 E(CDIH)=7.830 E(NCS )=0.000 E(NOE )=44.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478607 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1530.770 E(kin)=6411.646 temperature=501.630 | | Etotal =-7942.416 grad(E)=35.491 E(BOND)=1929.211 E(ANGL)=1629.967 | | E(DIHE)=1531.258 E(IMPR)=178.639 E(VDW )=557.065 E(ELEC)=-13807.101 | | E(HARM)=0.000 E(CDIH)=2.273 E(NCS )=0.000 E(NOE )=36.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1465.120 E(kin)=6412.518 temperature=501.699 | | Etotal =-7877.638 grad(E)=35.181 E(BOND)=2001.520 E(ANGL)=1596.062 | | E(DIHE)=1550.377 E(IMPR)=181.692 E(VDW )=555.051 E(ELEC)=-13806.827 | | E(HARM)=0.000 E(CDIH)=4.412 E(NCS )=0.000 E(NOE )=40.075 | | 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)=43.850 E(kin)=30.381 temperature=2.377 | | Etotal =47.760 grad(E)=0.240 E(BOND)=34.592 E(ANGL)=29.892 | | E(DIHE)=26.690 E(IMPR)=7.713 E(VDW )=21.689 E(ELEC)=39.614 | | E(HARM)=0.000 E(CDIH)=2.467 E(NCS )=0.000 E(NOE )=7.670 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 478515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477925 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1652.606 E(kin)=6331.305 temperature=495.345 | | Etotal =-7983.911 grad(E)=35.421 E(BOND)=1967.411 E(ANGL)=1568.905 | | E(DIHE)=1530.344 E(IMPR)=155.525 E(VDW )=564.059 E(ELEC)=-13825.737 | | E(HARM)=0.000 E(CDIH)=3.337 E(NCS )=0.000 E(NOE )=52.246 | | 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)=-1596.126 E(kin)=6403.588 temperature=501.000 | | Etotal =-7999.714 grad(E)=34.984 E(BOND)=1990.311 E(ANGL)=1589.862 | | E(DIHE)=1528.397 E(IMPR)=172.309 E(VDW )=528.499 E(ELEC)=-13852.474 | | E(HARM)=0.000 E(CDIH)=5.451 E(NCS )=0.000 E(NOE )=37.932 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.630 E(kin)=43.319 temperature=3.389 | | Etotal =52.119 grad(E)=0.409 E(BOND)=36.482 E(ANGL)=34.136 | | E(DIHE)=10.553 E(IMPR)=9.141 E(VDW )=21.026 E(ELEC)=36.228 | | E(HARM)=0.000 E(CDIH)=2.517 E(NCS )=0.000 E(NOE )=4.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1530.623 E(kin)=6408.053 temperature=501.349 | | Etotal =-7938.676 grad(E)=35.082 E(BOND)=1995.915 E(ANGL)=1592.962 | | E(DIHE)=1539.387 E(IMPR)=177.001 E(VDW )=541.775 E(ELEC)=-13829.651 | | E(HARM)=0.000 E(CDIH)=4.931 E(NCS )=0.000 E(NOE )=39.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=75.439 E(kin)=37.679 temperature=2.948 | | Etotal =78.895 grad(E)=0.350 E(BOND)=35.989 E(ANGL)=32.234 | | E(DIHE)=23.079 E(IMPR)=9.671 E(VDW )=25.150 E(ELEC)=44.292 | | E(HARM)=0.000 E(CDIH)=2.546 E(NCS )=0.000 E(NOE )=6.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477884 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1645.597 E(kin)=6328.710 temperature=495.142 | | Etotal =-7974.307 grad(E)=35.113 E(BOND)=1998.569 E(ANGL)=1572.203 | | E(DIHE)=1543.954 E(IMPR)=152.553 E(VDW )=498.777 E(ELEC)=-13786.318 | | E(HARM)=0.000 E(CDIH)=2.374 E(NCS )=0.000 E(NOE )=43.581 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1600.206 E(kin)=6389.405 temperature=499.890 | | Etotal =-7989.611 grad(E)=35.016 E(BOND)=1992.509 E(ANGL)=1579.842 | | E(DIHE)=1548.697 E(IMPR)=156.017 E(VDW )=565.148 E(ELEC)=-13879.477 | | E(HARM)=0.000 E(CDIH)=4.999 E(NCS )=0.000 E(NOE )=42.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.960 E(kin)=43.201 temperature=3.380 | | Etotal =52.211 grad(E)=0.281 E(BOND)=34.110 E(ANGL)=33.957 | | E(DIHE)=5.506 E(IMPR)=5.805 E(VDW )=25.448 E(ELEC)=45.749 | | E(HARM)=0.000 E(CDIH)=3.005 E(NCS )=0.000 E(NOE )=5.046 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1553.817 E(kin)=6401.837 temperature=500.863 | | Etotal =-7955.654 grad(E)=35.060 E(BOND)=1994.780 E(ANGL)=1588.589 | | E(DIHE)=1542.490 E(IMPR)=170.006 E(VDW )=549.566 E(ELEC)=-13846.260 | | E(HARM)=0.000 E(CDIH)=4.954 E(NCS )=0.000 E(NOE )=40.220 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=72.808 E(kin)=40.569 temperature=3.174 | | Etotal =75.065 grad(E)=0.330 E(BOND)=35.410 E(ANGL)=33.396 | | E(DIHE)=19.608 E(IMPR)=13.093 E(VDW )=27.548 E(ELEC)=50.569 | | E(HARM)=0.000 E(CDIH)=2.708 E(NCS )=0.000 E(NOE )=6.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477895 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1680.779 E(kin)=6396.235 temperature=500.425 | | Etotal =-8077.014 grad(E)=35.105 E(BOND)=1984.666 E(ANGL)=1550.040 | | E(DIHE)=1503.785 E(IMPR)=175.694 E(VDW )=563.404 E(ELEC)=-13894.944 | | E(HARM)=0.000 E(CDIH)=4.274 E(NCS )=0.000 E(NOE )=36.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1611.121 E(kin)=6396.627 temperature=500.455 | | Etotal =-8007.747 grad(E)=35.046 E(BOND)=1983.196 E(ANGL)=1618.170 | | E(DIHE)=1537.855 E(IMPR)=165.734 E(VDW )=518.593 E(ELEC)=-13875.107 | | E(HARM)=0.000 E(CDIH)=3.261 E(NCS )=0.000 E(NOE )=40.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.432 E(kin)=41.365 temperature=3.236 | | Etotal =65.360 grad(E)=0.175 E(BOND)=33.309 E(ANGL)=36.319 | | E(DIHE)=14.750 E(IMPR)=9.120 E(VDW )=30.526 E(ELEC)=57.130 | | E(HARM)=0.000 E(CDIH)=1.988 E(NCS )=0.000 E(NOE )=4.276 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1568.143 E(kin)=6400.534 temperature=500.761 | | Etotal =-7968.678 grad(E)=35.057 E(BOND)=1991.884 E(ANGL)=1595.984 | | E(DIHE)=1541.332 E(IMPR)=168.938 E(VDW )=541.823 E(ELEC)=-13853.472 | | E(HARM)=0.000 E(CDIH)=4.531 E(NCS )=0.000 E(NOE )=40.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=72.127 E(kin)=40.832 temperature=3.195 | | Etotal =76.177 grad(E)=0.299 E(BOND)=35.255 E(ANGL)=36.474 | | E(DIHE)=18.622 E(IMPR)=12.361 E(VDW )=31.337 E(ELEC)=53.758 | | E(HARM)=0.000 E(CDIH)=2.650 E(NCS )=0.000 E(NOE )=5.712 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 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: 532 atoms have been selected out of 4288 SELRPN: 532 atoms have been selected out of 4288 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: 532 atoms have been selected out of 4288 SELRPN: 532 atoms have been selected out of 4288 SELRPN: 532 atoms have been selected out of 4288 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 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: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 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: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 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 4288 SELRPN: 6 atoms have been selected out of 4288 SELRPN: 6 atoms have been selected out of 4288 SELRPN: 6 atoms have been selected out of 4288 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: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 62 atoms have been selected out of 4288 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 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= 12864 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 velocity [A/ps] : -0.03089 0.04850 -0.01841 ang. mom. [amu A/ps] :-164802.26970-226296.77178 224039.39152 kin. ener. [Kcal/mol] : 0.93395 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 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)=-1905.417 E(kin)=6090.283 temperature=476.488 | | Etotal =-7995.700 grad(E)=34.739 E(BOND)=1957.870 E(ANGL)=1587.873 | | E(DIHE)=1503.785 E(IMPR)=245.972 E(VDW )=563.404 E(ELEC)=-13894.944 | | E(HARM)=0.000 E(CDIH)=4.274 E(NCS )=0.000 E(NOE )=36.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478804 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2041.196 E(kin)=6065.473 temperature=474.547 | | Etotal =-8106.668 grad(E)=34.645 E(BOND)=1958.351 E(ANGL)=1587.328 | | E(DIHE)=1537.467 E(IMPR)=190.333 E(VDW )=578.357 E(ELEC)=-14005.176 | | E(HARM)=0.000 E(CDIH)=9.578 E(NCS )=0.000 E(NOE )=37.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2043.826 E(kin)=6088.206 temperature=476.325 | | Etotal =-8132.032 grad(E)=34.070 E(BOND)=1918.212 E(ANGL)=1548.368 | | E(DIHE)=1530.460 E(IMPR)=203.124 E(VDW )=560.526 E(ELEC)=-13939.238 | | E(HARM)=0.000 E(CDIH)=3.907 E(NCS )=0.000 E(NOE )=42.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.587 E(kin)=47.366 temperature=3.706 | | Etotal =43.368 grad(E)=0.349 E(BOND)=29.590 E(ANGL)=31.712 | | E(DIHE)=8.967 E(IMPR)=15.587 E(VDW )=13.447 E(ELEC)=24.074 | | E(HARM)=0.000 E(CDIH)=2.041 E(NCS )=0.000 E(NOE )=7.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479599 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2085.029 E(kin)=6066.153 temperature=474.600 | | Etotal =-8151.182 grad(E)=34.281 E(BOND)=1910.352 E(ANGL)=1486.455 | | E(DIHE)=1525.863 E(IMPR)=172.533 E(VDW )=649.951 E(ELEC)=-13935.019 | | E(HARM)=0.000 E(CDIH)=2.311 E(NCS )=0.000 E(NOE )=36.370 | | 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)=-2134.367 E(kin)=6075.694 temperature=475.346 | | Etotal =-8210.060 grad(E)=33.958 E(BOND)=1908.330 E(ANGL)=1519.210 | | E(DIHE)=1548.406 E(IMPR)=177.719 E(VDW )=612.093 E(ELEC)=-14017.405 | | E(HARM)=0.000 E(CDIH)=4.032 E(NCS )=0.000 E(NOE )=37.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.145 E(kin)=43.567 temperature=3.409 | | Etotal =44.700 grad(E)=0.225 E(BOND)=30.651 E(ANGL)=23.863 | | E(DIHE)=11.665 E(IMPR)=5.123 E(VDW )=18.959 E(ELEC)=39.657 | | E(HARM)=0.000 E(CDIH)=2.462 E(NCS )=0.000 E(NOE )=3.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2089.096 E(kin)=6081.950 temperature=475.836 | | Etotal =-8171.046 grad(E)=34.014 E(BOND)=1913.271 E(ANGL)=1533.789 | | E(DIHE)=1539.433 E(IMPR)=190.421 E(VDW )=586.310 E(ELEC)=-13978.322 | | E(HARM)=0.000 E(CDIH)=3.970 E(NCS )=0.000 E(NOE )=40.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=59.666 E(kin)=45.934 temperature=3.594 | | Etotal =58.835 grad(E)=0.299 E(BOND)=30.528 E(ANGL)=31.625 | | E(DIHE)=13.739 E(IMPR)=17.204 E(VDW )=30.577 E(ELEC)=51.026 | | E(HARM)=0.000 E(CDIH)=2.262 E(NCS )=0.000 E(NOE )=6.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479603 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2104.640 E(kin)=6085.078 temperature=476.081 | | Etotal =-8189.718 grad(E)=34.463 E(BOND)=1952.489 E(ANGL)=1515.031 | | E(DIHE)=1514.407 E(IMPR)=191.744 E(VDW )=554.838 E(ELEC)=-13966.733 | | E(HARM)=0.000 E(CDIH)=3.507 E(NCS )=0.000 E(NOE )=44.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2069.809 E(kin)=6075.164 temperature=475.305 | | Etotal =-8144.973 grad(E)=34.092 E(BOND)=1919.379 E(ANGL)=1517.307 | | E(DIHE)=1520.903 E(IMPR)=190.527 E(VDW )=623.638 E(ELEC)=-13966.727 | | E(HARM)=0.000 E(CDIH)=5.162 E(NCS )=0.000 E(NOE )=44.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.630 E(kin)=40.208 temperature=3.146 | | Etotal =47.182 grad(E)=0.243 E(BOND)=29.306 E(ANGL)=33.811 | | E(DIHE)=8.130 E(IMPR)=7.975 E(VDW )=30.603 E(ELEC)=33.516 | | E(HARM)=0.000 E(CDIH)=2.901 E(NCS )=0.000 E(NOE )=4.847 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2082.667 E(kin)=6079.688 temperature=475.659 | | Etotal =-8162.355 grad(E)=34.040 E(BOND)=1915.307 E(ANGL)=1528.295 | | E(DIHE)=1533.257 E(IMPR)=190.456 E(VDW )=598.752 E(ELEC)=-13974.457 | | E(HARM)=0.000 E(CDIH)=4.367 E(NCS )=0.000 E(NOE )=41.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=51.721 E(kin)=44.224 temperature=3.460 | | Etotal =56.576 grad(E)=0.284 E(BOND)=30.263 E(ANGL)=33.289 | | E(DIHE)=14.972 E(IMPR)=14.782 E(VDW )=35.286 E(ELEC)=46.261 | | E(HARM)=0.000 E(CDIH)=2.556 E(NCS )=0.000 E(NOE )=6.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479532 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2142.209 E(kin)=6124.156 temperature=479.138 | | Etotal =-8266.365 grad(E)=33.501 E(BOND)=1913.059 E(ANGL)=1443.451 | | E(DIHE)=1528.964 E(IMPR)=191.301 E(VDW )=558.704 E(ELEC)=-13949.577 | | E(HARM)=0.000 E(CDIH)=6.044 E(NCS )=0.000 E(NOE )=41.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2138.847 E(kin)=6074.701 temperature=475.269 | | Etotal =-8213.548 grad(E)=34.021 E(BOND)=1918.690 E(ANGL)=1502.675 | | E(DIHE)=1520.042 E(IMPR)=199.432 E(VDW )=593.850 E(ELEC)=-13998.560 | | E(HARM)=0.000 E(CDIH)=3.225 E(NCS )=0.000 E(NOE )=47.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.757 E(kin)=39.791 temperature=3.113 | | Etotal =45.470 grad(E)=0.343 E(BOND)=28.778 E(ANGL)=35.093 | | E(DIHE)=6.126 E(IMPR)=7.989 E(VDW )=20.937 E(ELEC)=37.710 | | E(HARM)=0.000 E(CDIH)=2.095 E(NCS )=0.000 E(NOE )=8.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2096.712 E(kin)=6078.441 temperature=475.561 | | Etotal =-8175.153 grad(E)=34.035 E(BOND)=1916.153 E(ANGL)=1521.890 | | E(DIHE)=1529.953 E(IMPR)=192.700 E(VDW )=597.527 E(ELEC)=-13980.482 | | E(HARM)=0.000 E(CDIH)=4.082 E(NCS )=0.000 E(NOE )=43.025 | | 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 200 steps ----------------------- | E(kin)+E(total)=52.453 E(kin)=43.212 temperature=3.381 | | Etotal =58.386 grad(E)=0.300 E(BOND)=29.935 E(ANGL)=35.526 | | E(DIHE)=14.500 E(IMPR)=13.962 E(VDW )=32.372 E(ELEC)=45.492 | | E(HARM)=0.000 E(CDIH)=2.498 E(NCS )=0.000 E(NOE )=7.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 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: 532 atoms have been selected out of 4288 SELRPN: 532 atoms have been selected out of 4288 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: 532 atoms have been selected out of 4288 SELRPN: 532 atoms have been selected out of 4288 SELRPN: 532 atoms have been selected out of 4288 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 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: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 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: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 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 4288 SELRPN: 6 atoms have been selected out of 4288 SELRPN: 6 atoms have been selected out of 4288 SELRPN: 6 atoms have been selected out of 4288 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: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 62 atoms have been selected out of 4288 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 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= 12864 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 velocity [A/ps] : -0.01849 0.08085 -0.06958 ang. mom. [amu A/ps] : 8186.95134 -62007.68163 358095.69271 kin. ener. [Kcal/mol] : 3.00297 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 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)=-2381.318 E(kin)=5798.050 temperature=453.624 | | Etotal =-8179.368 grad(E)=33.194 E(BOND)=1886.539 E(ANGL)=1480.447 | | E(DIHE)=1528.964 E(IMPR)=267.822 E(VDW )=558.704 E(ELEC)=-13949.577 | | E(HARM)=0.000 E(CDIH)=6.044 E(NCS )=0.000 E(NOE )=41.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480982 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2699.940 E(kin)=5769.305 temperature=451.375 | | Etotal =-8469.246 grad(E)=32.909 E(BOND)=1817.701 E(ANGL)=1407.673 | | E(DIHE)=1514.911 E(IMPR)=215.377 E(VDW )=538.657 E(ELEC)=-14009.538 | | E(HARM)=0.000 E(CDIH)=4.202 E(NCS )=0.000 E(NOE )=41.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2621.691 E(kin)=5790.521 temperature=453.035 | | Etotal =-8412.213 grad(E)=33.106 E(BOND)=1825.098 E(ANGL)=1450.506 | | E(DIHE)=1518.222 E(IMPR)=229.475 E(VDW )=597.719 E(ELEC)=-14077.283 | | E(HARM)=0.000 E(CDIH)=3.609 E(NCS )=0.000 E(NOE )=40.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.640 E(kin)=57.207 temperature=4.476 | | Etotal =96.588 grad(E)=0.254 E(BOND)=36.211 E(ANGL)=34.259 | | E(DIHE)=7.284 E(IMPR)=14.243 E(VDW )=41.880 E(ELEC)=72.263 | | E(HARM)=0.000 E(CDIH)=1.650 E(NCS )=0.000 E(NOE )=4.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 481248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482288 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2853.821 E(kin)=5800.330 temperature=453.803 | | Etotal =-8654.150 grad(E)=32.653 E(BOND)=1808.164 E(ANGL)=1386.697 | | E(DIHE)=1527.750 E(IMPR)=210.724 E(VDW )=618.125 E(ELEC)=-14246.058 | | E(HARM)=0.000 E(CDIH)=2.420 E(NCS )=0.000 E(NOE )=38.029 | | 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)=-2767.854 E(kin)=5771.424 temperature=451.541 | | Etotal =-8539.278 grad(E)=32.919 E(BOND)=1812.991 E(ANGL)=1420.340 | | E(DIHE)=1526.316 E(IMPR)=207.424 E(VDW )=598.725 E(ELEC)=-14150.547 | | E(HARM)=0.000 E(CDIH)=4.428 E(NCS )=0.000 E(NOE )=41.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.828 E(kin)=33.782 temperature=2.643 | | Etotal =48.382 grad(E)=0.191 E(BOND)=30.476 E(ANGL)=30.965 | | E(DIHE)=10.990 E(IMPR)=5.447 E(VDW )=70.334 E(ELEC)=105.400 | | E(HARM)=0.000 E(CDIH)=1.837 E(NCS )=0.000 E(NOE )=3.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2694.773 E(kin)=5780.973 temperature=452.288 | | Etotal =-8475.745 grad(E)=33.012 E(BOND)=1819.045 E(ANGL)=1435.423 | | E(DIHE)=1522.269 E(IMPR)=218.449 E(VDW )=598.222 E(ELEC)=-14113.915 | | E(HARM)=0.000 E(CDIH)=4.018 E(NCS )=0.000 E(NOE )=40.744 | | 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 100 steps ----------------------- | E(kin)+E(total)=111.814 E(kin)=47.939 temperature=3.751 | | Etotal =99.355 grad(E)=0.244 E(BOND)=34.010 E(ANGL)=35.969 | | E(DIHE)=10.164 E(IMPR)=15.422 E(VDW )=57.885 E(ELEC)=97.506 | | E(HARM)=0.000 E(CDIH)=1.793 E(NCS )=0.000 E(NOE )=3.680 | | 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 482621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483293 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2846.229 E(kin)=5819.784 temperature=455.325 | | Etotal =-8666.013 grad(E)=32.777 E(BOND)=1791.916 E(ANGL)=1398.346 | | E(DIHE)=1518.060 E(IMPR)=187.978 E(VDW )=658.997 E(ELEC)=-14273.516 | | E(HARM)=0.000 E(CDIH)=4.487 E(NCS )=0.000 E(NOE )=47.719 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2873.075 E(kin)=5751.490 temperature=449.982 | | Etotal =-8624.565 grad(E)=32.854 E(BOND)=1811.563 E(ANGL)=1402.659 | | E(DIHE)=1521.767 E(IMPR)=205.726 E(VDW )=678.083 E(ELEC)=-14287.677 | | E(HARM)=0.000 E(CDIH)=3.322 E(NCS )=0.000 E(NOE )=39.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.597 E(kin)=35.604 temperature=2.786 | | Etotal =43.976 grad(E)=0.181 E(BOND)=26.807 E(ANGL)=13.386 | | E(DIHE)=9.514 E(IMPR)=9.497 E(VDW )=21.920 E(ELEC)=36.792 | | E(HARM)=0.000 E(CDIH)=1.629 E(NCS )=0.000 E(NOE )=4.812 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2754.207 E(kin)=5771.145 temperature=451.519 | | Etotal =-8525.352 grad(E)=32.960 E(BOND)=1816.551 E(ANGL)=1424.501 | | E(DIHE)=1522.102 E(IMPR)=214.208 E(VDW )=624.842 E(ELEC)=-14171.836 | | E(HARM)=0.000 E(CDIH)=3.786 E(NCS )=0.000 E(NOE )=40.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=125.347 E(kin)=46.344 temperature=3.626 | | Etotal =110.215 grad(E)=0.237 E(BOND)=31.986 E(ANGL)=34.070 | | E(DIHE)=9.955 E(IMPR)=14.986 E(VDW )=61.735 E(ELEC)=116.186 | | E(HARM)=0.000 E(CDIH)=1.771 E(NCS )=0.000 E(NOE )=4.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483207 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2848.280 E(kin)=5725.740 temperature=447.967 | | Etotal =-8574.020 grad(E)=32.808 E(BOND)=1766.592 E(ANGL)=1428.571 | | E(DIHE)=1504.944 E(IMPR)=207.062 E(VDW )=698.209 E(ELEC)=-14220.305 | | E(HARM)=0.000 E(CDIH)=3.283 E(NCS )=0.000 E(NOE )=37.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2881.934 E(kin)=5749.300 temperature=449.810 | | Etotal =-8631.235 grad(E)=32.804 E(BOND)=1802.867 E(ANGL)=1400.203 | | E(DIHE)=1511.505 E(IMPR)=201.160 E(VDW )=645.434 E(ELEC)=-14237.926 | | E(HARM)=0.000 E(CDIH)=3.594 E(NCS )=0.000 E(NOE )=41.928 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.197 E(kin)=31.989 temperature=2.503 | | Etotal =36.364 grad(E)=0.161 E(BOND)=28.731 E(ANGL)=24.993 | | E(DIHE)=4.112 E(IMPR)=8.594 E(VDW )=28.024 E(ELEC)=31.119 | | E(HARM)=0.000 E(CDIH)=1.560 E(NCS )=0.000 E(NOE )=7.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2786.139 E(kin)=5765.684 temperature=451.092 | | Etotal =-8551.823 grad(E)=32.921 E(BOND)=1813.130 E(ANGL)=1418.427 | | E(DIHE)=1519.452 E(IMPR)=210.946 E(VDW )=629.990 E(ELEC)=-14188.358 | | E(HARM)=0.000 E(CDIH)=3.738 E(NCS )=0.000 E(NOE )=40.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=122.208 E(kin)=44.228 temperature=3.460 | | Etotal =107.439 grad(E)=0.231 E(BOND)=31.762 E(ANGL)=33.726 | | E(DIHE)=9.980 E(IMPR)=14.793 E(VDW )=55.984 E(ELEC)=105.761 | | E(HARM)=0.000 E(CDIH)=1.723 E(NCS )=0.000 E(NOE )=5.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 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: 532 atoms have been selected out of 4288 SELRPN: 532 atoms have been selected out of 4288 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: 532 atoms have been selected out of 4288 SELRPN: 532 atoms have been selected out of 4288 SELRPN: 532 atoms have been selected out of 4288 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 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: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 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: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 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 4288 SELRPN: 6 atoms have been selected out of 4288 SELRPN: 6 atoms have been selected out of 4288 SELRPN: 6 atoms have been selected out of 4288 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: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 62 atoms have been selected out of 4288 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 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= 12864 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 velocity [A/ps] : -0.02197 0.01616 0.02041 ang. mom. [amu A/ps] : 74174.36840 155747.18621 279720.47678 kin. ener. [Kcal/mol] : 0.29722 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 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)=-3042.831 E(kin)=5437.457 temperature=425.412 | | Etotal =-8480.288 grad(E)=32.561 E(BOND)=1741.775 E(ANGL)=1464.296 | | E(DIHE)=1504.944 E(IMPR)=289.887 E(VDW )=698.209 E(ELEC)=-14220.305 | | E(HARM)=0.000 E(CDIH)=3.283 E(NCS )=0.000 E(NOE )=37.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482536 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3415.451 E(kin)=5466.307 temperature=427.670 | | Etotal =-8881.758 grad(E)=31.919 E(BOND)=1693.568 E(ANGL)=1366.469 | | E(DIHE)=1504.655 E(IMPR)=220.314 E(VDW )=559.206 E(ELEC)=-14279.850 | | E(HARM)=0.000 E(CDIH)=4.037 E(NCS )=0.000 E(NOE )=49.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3260.422 E(kin)=5478.554 temperature=428.628 | | Etotal =-8738.976 grad(E)=32.346 E(BOND)=1756.859 E(ANGL)=1412.883 | | E(DIHE)=1501.622 E(IMPR)=248.507 E(VDW )=577.762 E(ELEC)=-14280.340 | | E(HARM)=0.000 E(CDIH)=3.170 E(NCS )=0.000 E(NOE )=40.561 | | 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)=113.976 E(kin)=42.665 temperature=3.338 | | Etotal =104.903 grad(E)=0.253 E(BOND)=31.438 E(ANGL)=26.687 | | E(DIHE)=7.609 E(IMPR)=15.679 E(VDW )=45.674 E(ELEC)=28.007 | | E(HARM)=0.000 E(CDIH)=1.700 E(NCS )=0.000 E(NOE )=3.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482337 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3537.783 E(kin)=5453.253 temperature=426.648 | | Etotal =-8991.037 grad(E)=32.186 E(BOND)=1735.194 E(ANGL)=1330.890 | | E(DIHE)=1512.318 E(IMPR)=225.956 E(VDW )=607.765 E(ELEC)=-14447.220 | | E(HARM)=0.000 E(CDIH)=4.078 E(NCS )=0.000 E(NOE )=39.984 | | 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)=-3495.907 E(kin)=5447.594 temperature=426.206 | | Etotal =-8943.502 grad(E)=32.041 E(BOND)=1744.000 E(ANGL)=1355.497 | | E(DIHE)=1508.862 E(IMPR)=223.871 E(VDW )=624.743 E(ELEC)=-14445.870 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=42.001 | | 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 50 steps ----------------------- | E(kin)+E(total)=37.443 E(kin)=22.943 temperature=1.795 | | Etotal =37.636 grad(E)=0.216 E(BOND)=24.148 E(ANGL)=27.917 | | E(DIHE)=9.853 E(IMPR)=7.746 E(VDW )=47.606 E(ELEC)=76.726 | | E(HARM)=0.000 E(CDIH)=1.861 E(NCS )=0.000 E(NOE )=3.016 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3378.165 E(kin)=5463.074 temperature=427.417 | | Etotal =-8841.239 grad(E)=32.194 E(BOND)=1750.430 E(ANGL)=1384.190 | | E(DIHE)=1505.242 E(IMPR)=236.189 E(VDW )=601.253 E(ELEC)=-14363.105 | | E(HARM)=0.000 E(CDIH)=3.282 E(NCS )=0.000 E(NOE )=41.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.119 E(kin)=37.590 temperature=2.941 | | Etotal =129.106 grad(E)=0.280 E(BOND)=28.759 E(ANGL)=39.612 | | E(DIHE)=9.518 E(IMPR)=17.454 E(VDW )=52.231 E(ELEC)=100.924 | | E(HARM)=0.000 E(CDIH)=1.786 E(NCS )=0.000 E(NOE )=3.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482401 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3555.315 E(kin)=5444.006 temperature=425.925 | | Etotal =-8999.321 grad(E)=32.332 E(BOND)=1723.865 E(ANGL)=1326.268 | | E(DIHE)=1493.344 E(IMPR)=228.208 E(VDW )=620.755 E(ELEC)=-14435.317 | | E(HARM)=0.000 E(CDIH)=5.450 E(NCS )=0.000 E(NOE )=38.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3553.628 E(kin)=5435.186 temperature=425.235 | | Etotal =-8988.814 grad(E)=32.009 E(BOND)=1735.656 E(ANGL)=1345.343 | | E(DIHE)=1492.202 E(IMPR)=222.117 E(VDW )=629.674 E(ELEC)=-14464.435 | | E(HARM)=0.000 E(CDIH)=4.785 E(NCS )=0.000 E(NOE )=45.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.630 E(kin)=35.097 temperature=2.746 | | Etotal =40.323 grad(E)=0.240 E(BOND)=23.428 E(ANGL)=23.169 | | E(DIHE)=7.246 E(IMPR)=7.867 E(VDW )=22.762 E(ELEC)=26.089 | | E(HARM)=0.000 E(CDIH)=1.733 E(NCS )=0.000 E(NOE )=4.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3436.652 E(kin)=5453.778 temperature=426.689 | | Etotal =-8890.430 grad(E)=32.132 E(BOND)=1745.505 E(ANGL)=1371.241 | | E(DIHE)=1500.895 E(IMPR)=231.499 E(VDW )=610.726 E(ELEC)=-14396.882 | | E(HARM)=0.000 E(CDIH)=3.783 E(NCS )=0.000 E(NOE )=42.802 | | E(COUP)=0.000 E(CARB)=0.000 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)=145.146 E(kin)=39.057 temperature=3.056 | | Etotal =128.428 grad(E)=0.281 E(BOND)=27.979 E(ANGL)=39.501 | | E(DIHE)=10.755 E(IMPR)=16.363 E(VDW )=46.593 E(ELEC)=96.432 | | E(HARM)=0.000 E(CDIH)=1.905 E(NCS )=0.000 E(NOE )=4.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484454 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3648.917 E(kin)=5470.497 temperature=427.997 | | Etotal =-9119.414 grad(E)=31.713 E(BOND)=1710.318 E(ANGL)=1335.523 | | E(DIHE)=1504.907 E(IMPR)=226.516 E(VDW )=732.770 E(ELEC)=-14665.018 | | E(HARM)=0.000 E(CDIH)=2.732 E(NCS )=0.000 E(NOE )=32.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3648.078 E(kin)=5442.927 temperature=425.840 | | Etotal =-9091.005 grad(E)=31.870 E(BOND)=1732.199 E(ANGL)=1326.206 | | E(DIHE)=1517.761 E(IMPR)=229.045 E(VDW )=644.635 E(ELEC)=-14581.503 | | E(HARM)=0.000 E(CDIH)=2.850 E(NCS )=0.000 E(NOE )=37.803 | | 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 50 steps ----------------------- | E(kin)+E(total)=46.756 E(kin)=42.627 temperature=3.335 | | Etotal =52.067 grad(E)=0.159 E(BOND)=24.405 E(ANGL)=22.298 | | E(DIHE)=8.612 E(IMPR)=10.085 E(VDW )=65.371 E(ELEC)=69.157 | | E(HARM)=0.000 E(CDIH)=2.069 E(NCS )=0.000 E(NOE )=3.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3489.509 E(kin)=5451.065 temperature=426.477 | | Etotal =-8940.574 grad(E)=32.067 E(BOND)=1742.179 E(ANGL)=1359.982 | | E(DIHE)=1505.112 E(IMPR)=230.885 E(VDW )=619.204 E(ELEC)=-14443.037 | | E(HARM)=0.000 E(CDIH)=3.550 E(NCS )=0.000 E(NOE )=41.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=157.253 E(kin)=40.254 temperature=3.149 | | Etotal =143.497 grad(E)=0.280 E(BOND)=27.735 E(ANGL)=40.925 | | E(DIHE)=12.595 E(IMPR)=15.078 E(VDW )=53.964 E(ELEC)=120.668 | | E(HARM)=0.000 E(CDIH)=1.989 E(NCS )=0.000 E(NOE )=4.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 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: 532 atoms have been selected out of 4288 SELRPN: 532 atoms have been selected out of 4288 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: 532 atoms have been selected out of 4288 SELRPN: 532 atoms have been selected out of 4288 SELRPN: 532 atoms have been selected out of 4288 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 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: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 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: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 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 4288 SELRPN: 6 atoms have been selected out of 4288 SELRPN: 6 atoms have been selected out of 4288 SELRPN: 6 atoms have been selected out of 4288 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: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 62 atoms have been selected out of 4288 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 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= 12864 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 velocity [A/ps] : 0.05213 0.06379 0.03405 ang. mom. [amu A/ps] : 20312.51101 -29702.93410 52531.71061 kin. ener. [Kcal/mol] : 2.03590 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 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)=-3847.895 E(kin)=5172.770 temperature=404.704 | | Etotal =-9020.665 grad(E)=31.525 E(BOND)=1686.589 E(ANGL)=1367.393 | | E(DIHE)=1504.907 E(IMPR)=317.123 E(VDW )=732.770 E(ELEC)=-14665.018 | | E(HARM)=0.000 E(CDIH)=2.732 E(NCS )=0.000 E(NOE )=32.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485239 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4274.946 E(kin)=5117.147 temperature=400.352 | | Etotal =-9392.093 grad(E)=31.171 E(BOND)=1658.417 E(ANGL)=1260.365 | | E(DIHE)=1494.107 E(IMPR)=239.640 E(VDW )=696.707 E(ELEC)=-14795.573 | | E(HARM)=0.000 E(CDIH)=6.313 E(NCS )=0.000 E(NOE )=47.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4099.639 E(kin)=5164.859 temperature=404.085 | | Etotal =-9264.498 grad(E)=31.295 E(BOND)=1697.638 E(ANGL)=1290.997 | | E(DIHE)=1512.107 E(IMPR)=247.868 E(VDW )=656.000 E(ELEC)=-14711.533 | | E(HARM)=0.000 E(CDIH)=3.366 E(NCS )=0.000 E(NOE )=39.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.562 E(kin)=28.928 temperature=2.263 | | Etotal =121.914 grad(E)=0.240 E(BOND)=27.232 E(ANGL)=35.059 | | E(DIHE)=9.631 E(IMPR)=20.004 E(VDW )=27.057 E(ELEC)=50.714 | | E(HARM)=0.000 E(CDIH)=1.620 E(NCS )=0.000 E(NOE )=4.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486215 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4380.336 E(kin)=5093.124 temperature=398.473 | | Etotal =-9473.460 grad(E)=30.771 E(BOND)=1667.181 E(ANGL)=1257.081 | | E(DIHE)=1509.528 E(IMPR)=233.265 E(VDW )=733.743 E(ELEC)=-14923.187 | | E(HARM)=0.000 E(CDIH)=2.192 E(NCS )=0.000 E(NOE )=46.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4311.437 E(kin)=5123.829 temperature=400.875 | | Etotal =-9435.265 grad(E)=31.009 E(BOND)=1675.601 E(ANGL)=1259.128 | | E(DIHE)=1501.431 E(IMPR)=225.267 E(VDW )=708.089 E(ELEC)=-14854.949 | | E(HARM)=0.000 E(CDIH)=3.054 E(NCS )=0.000 E(NOE )=47.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.094 E(kin)=26.040 temperature=2.037 | | Etotal =51.065 grad(E)=0.144 E(BOND)=18.790 E(ANGL)=14.146 | | E(DIHE)=5.770 E(IMPR)=6.651 E(VDW )=15.888 E(ELEC)=36.423 | | E(HARM)=0.000 E(CDIH)=1.316 E(NCS )=0.000 E(NOE )=4.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4205.538 E(kin)=5144.344 temperature=402.480 | | Etotal =-9349.882 grad(E)=31.152 E(BOND)=1686.619 E(ANGL)=1275.063 | | E(DIHE)=1506.769 E(IMPR)=236.567 E(VDW )=682.045 E(ELEC)=-14783.241 | | E(HARM)=0.000 E(CDIH)=3.210 E(NCS )=0.000 E(NOE )=43.086 | | 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 100 steps ----------------------- | E(kin)+E(total)=145.908 E(kin)=34.327 temperature=2.686 | | Etotal =126.592 grad(E)=0.244 E(BOND)=25.860 E(ANGL)=31.121 | | E(DIHE)=9.567 E(IMPR)=18.706 E(VDW )=34.214 E(ELEC)=84.210 | | E(HARM)=0.000 E(CDIH)=1.484 E(NCS )=0.000 E(NOE )=6.197 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 486446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487171 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4422.452 E(kin)=5064.875 temperature=396.263 | | Etotal =-9487.327 grad(E)=31.104 E(BOND)=1696.174 E(ANGL)=1257.407 | | E(DIHE)=1519.408 E(IMPR)=216.504 E(VDW )=792.388 E(ELEC)=-15016.317 | | E(HARM)=0.000 E(CDIH)=3.227 E(NCS )=0.000 E(NOE )=43.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4426.233 E(kin)=5117.752 temperature=400.400 | | Etotal =-9543.984 grad(E)=30.856 E(BOND)=1677.165 E(ANGL)=1262.153 | | E(DIHE)=1501.101 E(IMPR)=221.791 E(VDW )=743.492 E(ELEC)=-14995.059 | | E(HARM)=0.000 E(CDIH)=3.352 E(NCS )=0.000 E(NOE )=42.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.755 E(kin)=37.657 temperature=2.946 | | Etotal =42.369 grad(E)=0.161 E(BOND)=20.684 E(ANGL)=19.319 | | E(DIHE)=9.893 E(IMPR)=9.136 E(VDW )=23.331 E(ELEC)=32.563 | | E(HARM)=0.000 E(CDIH)=1.237 E(NCS )=0.000 E(NOE )=4.180 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4279.103 E(kin)=5135.480 temperature=401.787 | | Etotal =-9414.583 grad(E)=31.054 E(BOND)=1683.468 E(ANGL)=1270.759 | | E(DIHE)=1504.880 E(IMPR)=231.642 E(VDW )=702.527 E(ELEC)=-14853.847 | | E(HARM)=0.000 E(CDIH)=3.257 E(NCS )=0.000 E(NOE )=42.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=159.292 E(kin)=37.622 temperature=2.943 | | Etotal =140.194 grad(E)=0.260 E(BOND)=24.664 E(ANGL)=28.410 | | E(DIHE)=10.039 E(IMPR)=17.596 E(VDW )=42.437 E(ELEC)=122.684 | | E(HARM)=0.000 E(CDIH)=1.408 E(NCS )=0.000 E(NOE )=5.628 | | 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 487559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488483 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4515.211 E(kin)=5148.139 temperature=402.777 | | Etotal =-9663.350 grad(E)=30.661 E(BOND)=1619.104 E(ANGL)=1300.355 | | E(DIHE)=1513.516 E(IMPR)=223.736 E(VDW )=730.447 E(ELEC)=-15098.675 | | E(HARM)=0.000 E(CDIH)=2.280 E(NCS )=0.000 E(NOE )=45.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4482.615 E(kin)=5126.034 temperature=401.048 | | Etotal =-9608.649 grad(E)=30.716 E(BOND)=1654.604 E(ANGL)=1271.070 | | E(DIHE)=1509.929 E(IMPR)=220.805 E(VDW )=701.159 E(ELEC)=-15014.156 | | E(HARM)=0.000 E(CDIH)=3.451 E(NCS )=0.000 E(NOE )=44.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.339 E(kin)=30.387 temperature=2.377 | | Etotal =47.794 grad(E)=0.131 E(BOND)=23.995 E(ANGL)=22.611 | | E(DIHE)=11.437 E(IMPR)=4.715 E(VDW )=40.857 E(ELEC)=37.157 | | E(HARM)=0.000 E(CDIH)=1.896 E(NCS )=0.000 E(NOE )=6.980 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4329.981 E(kin)=5133.118 temperature=401.602 | | Etotal =-9463.099 grad(E)=30.969 E(BOND)=1676.252 E(ANGL)=1270.837 | | E(DIHE)=1506.142 E(IMPR)=228.933 E(VDW )=702.185 E(ELEC)=-14893.924 | | E(HARM)=0.000 E(CDIH)=3.306 E(NCS )=0.000 E(NOE )=43.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=165.258 E(kin)=36.182 temperature=2.831 | | Etotal =149.578 grad(E)=0.277 E(BOND)=27.502 E(ANGL)=27.077 | | E(DIHE)=10.633 E(IMPR)=16.118 E(VDW )=42.052 E(ELEC)=128.267 | | E(HARM)=0.000 E(CDIH)=1.547 E(NCS )=0.000 E(NOE )=6.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 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: 532 atoms have been selected out of 4288 SELRPN: 532 atoms have been selected out of 4288 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: 532 atoms have been selected out of 4288 SELRPN: 532 atoms have been selected out of 4288 SELRPN: 532 atoms have been selected out of 4288 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 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: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 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: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 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 4288 SELRPN: 6 atoms have been selected out of 4288 SELRPN: 6 atoms have been selected out of 4288 SELRPN: 6 atoms have been selected out of 4288 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: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 62 atoms have been selected out of 4288 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 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= 12864 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 velocity [A/ps] : -0.02924 -0.04007 -0.01968 ang. mom. [amu A/ps] : -32132.25644-116978.09205-310081.09991 kin. ener. [Kcal/mol] : 0.72971 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 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)=-4791.907 E(kin)=4767.904 temperature=373.028 | | Etotal =-9559.811 grad(E)=30.594 E(BOND)=1599.355 E(ANGL)=1334.150 | | E(DIHE)=1513.516 E(IMPR)=313.230 E(VDW )=730.447 E(ELEC)=-15098.675 | | E(HARM)=0.000 E(CDIH)=2.280 E(NCS )=0.000 E(NOE )=45.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487692 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5020.294 E(kin)=4787.983 temperature=374.599 | | Etotal =-9808.278 grad(E)=29.759 E(BOND)=1597.580 E(ANGL)=1205.176 | | E(DIHE)=1530.638 E(IMPR)=250.200 E(VDW )=787.908 E(ELEC)=-15220.325 | | E(HARM)=0.000 E(CDIH)=0.515 E(NCS )=0.000 E(NOE )=40.032 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4947.969 E(kin)=4821.239 temperature=377.201 | | Etotal =-9769.207 grad(E)=29.790 E(BOND)=1598.586 E(ANGL)=1233.763 | | E(DIHE)=1519.524 E(IMPR)=254.961 E(VDW )=746.880 E(ELEC)=-15175.695 | | E(HARM)=0.000 E(CDIH)=2.303 E(NCS )=0.000 E(NOE )=50.471 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.665 E(kin)=45.839 temperature=3.586 | | Etotal =73.560 grad(E)=0.417 E(BOND)=40.668 E(ANGL)=31.736 | | E(DIHE)=8.606 E(IMPR)=16.908 E(VDW )=11.705 E(ELEC)=44.328 | | E(HARM)=0.000 E(CDIH)=1.441 E(NCS )=0.000 E(NOE )=5.060 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 487511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486856 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5003.829 E(kin)=4859.906 temperature=380.226 | | Etotal =-9863.734 grad(E)=29.218 E(BOND)=1525.090 E(ANGL)=1205.319 | | E(DIHE)=1512.899 E(IMPR)=227.066 E(VDW )=759.121 E(ELEC)=-15142.994 | | E(HARM)=0.000 E(CDIH)=0.919 E(NCS )=0.000 E(NOE )=48.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5034.417 E(kin)=4791.955 temperature=374.910 | | Etotal =-9826.373 grad(E)=29.662 E(BOND)=1590.820 E(ANGL)=1198.384 | | E(DIHE)=1516.707 E(IMPR)=238.241 E(VDW )=789.610 E(ELEC)=-15206.955 | | E(HARM)=0.000 E(CDIH)=2.695 E(NCS )=0.000 E(NOE )=44.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.925 E(kin)=34.009 temperature=2.661 | | Etotal =36.624 grad(E)=0.297 E(BOND)=26.909 E(ANGL)=22.041 | | E(DIHE)=7.975 E(IMPR)=11.236 E(VDW )=13.929 E(ELEC)=37.013 | | E(HARM)=0.000 E(CDIH)=1.243 E(NCS )=0.000 E(NOE )=8.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4991.193 E(kin)=4806.597 temperature=376.056 | | Etotal =-9797.790 grad(E)=29.726 E(BOND)=1594.703 E(ANGL)=1216.074 | | E(DIHE)=1518.116 E(IMPR)=246.601 E(VDW )=768.245 E(ELEC)=-15191.325 | | E(HARM)=0.000 E(CDIH)=2.499 E(NCS )=0.000 E(NOE )=47.297 | | 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 100 steps ----------------------- | E(kin)+E(total)=70.132 E(kin)=42.933 temperature=3.359 | | Etotal =64.755 grad(E)=0.367 E(BOND)=34.700 E(ANGL)=32.549 | | E(DIHE)=8.415 E(IMPR)=16.612 E(VDW )=24.939 E(ELEC)=43.724 | | E(HARM)=0.000 E(CDIH)=1.360 E(NCS )=0.000 E(NOE )=7.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486498 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5080.826 E(kin)=4798.770 temperature=375.443 | | Etotal =-9879.595 grad(E)=29.465 E(BOND)=1580.754 E(ANGL)=1213.272 | | E(DIHE)=1503.753 E(IMPR)=229.264 E(VDW )=666.906 E(ELEC)=-15115.780 | | E(HARM)=0.000 E(CDIH)=0.752 E(NCS )=0.000 E(NOE )=41.484 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5029.317 E(kin)=4801.702 temperature=375.673 | | Etotal =-9831.019 grad(E)=29.652 E(BOND)=1586.614 E(ANGL)=1207.586 | | E(DIHE)=1504.212 E(IMPR)=222.520 E(VDW )=714.926 E(ELEC)=-15118.320 | | E(HARM)=0.000 E(CDIH)=2.632 E(NCS )=0.000 E(NOE )=48.812 | | 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)=27.587 E(kin)=30.479 temperature=2.385 | | Etotal =42.879 grad(E)=0.232 E(BOND)=28.845 E(ANGL)=25.309 | | E(DIHE)=6.579 E(IMPR)=9.636 E(VDW )=13.716 E(ELEC)=24.178 | | E(HARM)=0.000 E(CDIH)=1.704 E(NCS )=0.000 E(NOE )=4.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5003.901 E(kin)=4804.965 temperature=375.928 | | Etotal =-9808.866 grad(E)=29.701 E(BOND)=1592.007 E(ANGL)=1213.244 | | E(DIHE)=1513.481 E(IMPR)=238.574 E(VDW )=750.472 E(ELEC)=-15166.990 | | E(HARM)=0.000 E(CDIH)=2.543 E(NCS )=0.000 E(NOE )=47.802 | | E(COUP)=0.000 E(CARB)=0.000 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)=62.094 E(kin)=39.292 temperature=3.074 | | Etotal =60.446 grad(E)=0.330 E(BOND)=33.085 E(ANGL)=30.591 | | E(DIHE)=10.227 E(IMPR)=18.541 E(VDW )=33.303 E(ELEC)=51.514 | | E(HARM)=0.000 E(CDIH)=1.485 E(NCS )=0.000 E(NOE )=6.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487140 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5052.451 E(kin)=4831.431 temperature=377.999 | | Etotal =-9883.881 grad(E)=29.328 E(BOND)=1606.059 E(ANGL)=1191.367 | | E(DIHE)=1506.945 E(IMPR)=237.693 E(VDW )=798.276 E(ELEC)=-15275.525 | | E(HARM)=0.000 E(CDIH)=2.293 E(NCS )=0.000 E(NOE )=49.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5050.216 E(kin)=4790.605 temperature=374.804 | | Etotal =-9840.821 grad(E)=29.594 E(BOND)=1579.537 E(ANGL)=1203.713 | | E(DIHE)=1514.714 E(IMPR)=240.588 E(VDW )=749.397 E(ELEC)=-15174.334 | | E(HARM)=0.000 E(CDIH)=1.999 E(NCS )=0.000 E(NOE )=43.564 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.718 E(kin)=34.881 temperature=2.729 | | Etotal =42.256 grad(E)=0.289 E(BOND)=25.368 E(ANGL)=22.037 | | E(DIHE)=5.636 E(IMPR)=11.123 E(VDW )=43.549 E(ELEC)=42.710 | | E(HARM)=0.000 E(CDIH)=1.083 E(NCS )=0.000 E(NOE )=2.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5015.480 E(kin)=4801.375 temperature=375.647 | | Etotal =-9816.855 grad(E)=29.675 E(BOND)=1588.889 E(ANGL)=1210.862 | | E(DIHE)=1513.789 E(IMPR)=239.078 E(VDW )=750.203 E(ELEC)=-15168.826 | | E(HARM)=0.000 E(CDIH)=2.407 E(NCS )=0.000 E(NOE )=46.743 | | 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 200 steps ----------------------- | E(kin)+E(total)=59.162 E(kin)=38.739 temperature=3.031 | | Etotal =58.122 grad(E)=0.324 E(BOND)=31.796 E(ANGL)=28.988 | | E(DIHE)=9.310 E(IMPR)=17.016 E(VDW )=36.141 E(ELEC)=49.563 | | E(HARM)=0.000 E(CDIH)=1.415 E(NCS )=0.000 E(NOE )=6.203 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 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: 532 atoms have been selected out of 4288 SELRPN: 532 atoms have been selected out of 4288 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: 532 atoms have been selected out of 4288 SELRPN: 532 atoms have been selected out of 4288 SELRPN: 532 atoms have been selected out of 4288 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 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: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 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: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 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 4288 SELRPN: 6 atoms have been selected out of 4288 SELRPN: 6 atoms have been selected out of 4288 SELRPN: 6 atoms have been selected out of 4288 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: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 62 atoms have been selected out of 4288 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 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= 12864 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 velocity [A/ps] : 0.00229 -0.02247 -0.01204 ang. mom. [amu A/ps] : -82115.10565-103878.28430 -86393.76790 kin. ener. [Kcal/mol] : 0.16790 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 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)=-5291.941 E(kin)=4485.214 temperature=350.911 | | Etotal =-9777.154 grad(E)=29.307 E(BOND)=1586.053 E(ANGL)=1223.023 | | E(DIHE)=1506.945 E(IMPR)=332.770 E(VDW )=798.276 E(ELEC)=-15275.525 | | E(HARM)=0.000 E(CDIH)=2.293 E(NCS )=0.000 E(NOE )=49.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489635 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5802.577 E(kin)=4470.234 temperature=349.739 | | Etotal =-10272.811 grad(E)=28.544 E(BOND)=1556.083 E(ANGL)=1117.142 | | E(DIHE)=1491.837 E(IMPR)=204.935 E(VDW )=677.862 E(ELEC)=-15362.108 | | E(HARM)=0.000 E(CDIH)=1.124 E(NCS )=0.000 E(NOE )=40.313 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5571.416 E(kin)=4535.676 temperature=354.859 | | Etotal =-10107.092 grad(E)=28.729 E(BOND)=1532.821 E(ANGL)=1143.493 | | E(DIHE)=1511.999 E(IMPR)=235.069 E(VDW )=725.963 E(ELEC)=-15303.446 | | E(HARM)=0.000 E(CDIH)=1.423 E(NCS )=0.000 E(NOE )=45.585 | | 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)=154.334 E(kin)=31.304 temperature=2.449 | | Etotal =143.423 grad(E)=0.306 E(BOND)=38.568 E(ANGL)=36.331 | | E(DIHE)=6.182 E(IMPR)=27.891 E(VDW )=35.277 E(ELEC)=39.997 | | E(HARM)=0.000 E(CDIH)=0.927 E(NCS )=0.000 E(NOE )=5.946 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 490496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492429 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5874.103 E(kin)=4460.026 temperature=348.941 | | Etotal =-10334.129 grad(E)=28.466 E(BOND)=1500.753 E(ANGL)=1142.304 | | E(DIHE)=1517.921 E(IMPR)=208.929 E(VDW )=824.837 E(ELEC)=-15577.385 | | E(HARM)=0.000 E(CDIH)=2.044 E(NCS )=0.000 E(NOE )=46.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5831.060 E(kin)=4482.560 temperature=350.704 | | Etotal =-10313.620 grad(E)=28.338 E(BOND)=1515.361 E(ANGL)=1110.198 | | E(DIHE)=1501.018 E(IMPR)=209.268 E(VDW )=789.378 E(ELEC)=-15489.214 | | E(HARM)=0.000 E(CDIH)=1.641 E(NCS )=0.000 E(NOE )=48.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.972 E(kin)=28.718 temperature=2.247 | | Etotal =38.186 grad(E)=0.231 E(BOND)=23.716 E(ANGL)=21.536 | | E(DIHE)=10.933 E(IMPR)=6.677 E(VDW )=41.469 E(ELEC)=71.310 | | E(HARM)=0.000 E(CDIH)=1.058 E(NCS )=0.000 E(NOE )=6.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5701.238 E(kin)=4509.118 temperature=352.782 | | Etotal =-10210.356 grad(E)=28.533 E(BOND)=1524.091 E(ANGL)=1126.846 | | E(DIHE)=1506.509 E(IMPR)=222.168 E(VDW )=757.671 E(ELEC)=-15396.330 | | E(HARM)=0.000 E(CDIH)=1.532 E(NCS )=0.000 E(NOE )=47.158 | | 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 100 steps ----------------------- | E(kin)+E(total)=170.514 E(kin)=40.095 temperature=3.137 | | Etotal =147.233 grad(E)=0.334 E(BOND)=33.184 E(ANGL)=34.191 | | E(DIHE)=10.441 E(IMPR)=24.034 E(VDW )=49.874 E(ELEC)=109.407 | | E(HARM)=0.000 E(CDIH)=1.001 E(NCS )=0.000 E(NOE )=6.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 493404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495115 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6045.501 E(kin)=4445.559 temperature=347.809 | | Etotal =-10491.060 grad(E)=28.465 E(BOND)=1531.137 E(ANGL)=1114.437 | | E(DIHE)=1491.740 E(IMPR)=198.491 E(VDW )=1000.991 E(ELEC)=-15886.940 | | E(HARM)=0.000 E(CDIH)=2.791 E(NCS )=0.000 E(NOE )=56.292 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5951.394 E(kin)=4494.321 temperature=351.624 | | Etotal =-10445.715 grad(E)=28.199 E(BOND)=1508.208 E(ANGL)=1099.041 | | E(DIHE)=1505.802 E(IMPR)=210.271 E(VDW )=919.079 E(ELEC)=-15734.645 | | E(HARM)=0.000 E(CDIH)=2.201 E(NCS )=0.000 E(NOE )=44.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.928 E(kin)=28.884 temperature=2.260 | | Etotal =71.710 grad(E)=0.230 E(BOND)=26.921 E(ANGL)=20.506 | | E(DIHE)=5.633 E(IMPR)=12.431 E(VDW )=58.880 E(ELEC)=116.233 | | E(HARM)=0.000 E(CDIH)=1.469 E(NCS )=0.000 E(NOE )=5.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5784.623 E(kin)=4504.186 temperature=352.396 | | Etotal =-10288.809 grad(E)=28.422 E(BOND)=1518.796 E(ANGL)=1117.578 | | E(DIHE)=1506.273 E(IMPR)=218.203 E(VDW )=811.474 E(ELEC)=-15509.102 | | E(HARM)=0.000 E(CDIH)=1.755 E(NCS )=0.000 E(NOE )=46.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=186.265 E(kin)=37.397 temperature=2.926 | | Etotal =168.747 grad(E)=0.342 E(BOND)=32.121 E(ANGL)=33.035 | | E(DIHE)=9.131 E(IMPR)=21.635 E(VDW )=92.755 E(ELEC)=194.726 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=6.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 495795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497851 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6092.387 E(kin)=4454.818 temperature=348.533 | | Etotal =-10547.205 grad(E)=28.369 E(BOND)=1476.263 E(ANGL)=1135.843 | | E(DIHE)=1504.397 E(IMPR)=220.216 E(VDW )=956.145 E(ELEC)=-15874.421 | | E(HARM)=0.000 E(CDIH)=0.685 E(NCS )=0.000 E(NOE )=33.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6096.208 E(kin)=4480.157 temperature=350.516 | | Etotal =-10576.364 grad(E)=27.989 E(BOND)=1493.937 E(ANGL)=1089.903 | | E(DIHE)=1498.930 E(IMPR)=202.383 E(VDW )=985.173 E(ELEC)=-15898.030 | | E(HARM)=0.000 E(CDIH)=2.309 E(NCS )=0.000 E(NOE )=49.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.538 E(kin)=33.169 temperature=2.595 | | Etotal =35.234 grad(E)=0.300 E(BOND)=25.678 E(ANGL)=25.074 | | E(DIHE)=8.313 E(IMPR)=12.953 E(VDW )=28.251 E(ELEC)=28.137 | | E(HARM)=0.000 E(CDIH)=1.336 E(NCS )=0.000 E(NOE )=7.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5862.519 E(kin)=4498.178 temperature=351.926 | | Etotal =-10360.698 grad(E)=28.314 E(BOND)=1512.582 E(ANGL)=1110.659 | | E(DIHE)=1504.437 E(IMPR)=214.248 E(VDW )=854.898 E(ELEC)=-15606.334 | | E(HARM)=0.000 E(CDIH)=1.893 E(NCS )=0.000 E(NOE )=46.919 | | 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 200 steps ----------------------- | E(kin)+E(total)=210.654 E(kin)=37.844 temperature=2.961 | | Etotal =192.798 grad(E)=0.381 E(BOND)=32.474 E(ANGL)=33.455 | | E(DIHE)=9.482 E(IMPR)=20.974 E(VDW )=110.947 E(ELEC)=238.744 | | E(HARM)=0.000 E(CDIH)=1.272 E(NCS )=0.000 E(NOE )=6.676 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 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: 532 atoms have been selected out of 4288 SELRPN: 532 atoms have been selected out of 4288 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: 532 atoms have been selected out of 4288 SELRPN: 532 atoms have been selected out of 4288 SELRPN: 532 atoms have been selected out of 4288 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 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: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 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: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 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 4288 SELRPN: 6 atoms have been selected out of 4288 SELRPN: 6 atoms have been selected out of 4288 SELRPN: 6 atoms have been selected out of 4288 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: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 62 atoms have been selected out of 4288 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 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= 12864 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 velocity [A/ps] : 0.05109 0.03201 0.01818 ang. mom. [amu A/ps] : 4286.02543 32317.91204 9901.37329 kin. ener. [Kcal/mol] : 1.01590 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 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)=-6224.734 E(kin)=4221.253 temperature=330.260 | | Etotal =-10445.987 grad(E)=28.433 E(BOND)=1458.071 E(ANGL)=1167.166 | | E(DIHE)=1504.397 E(IMPR)=308.302 E(VDW )=956.145 E(ELEC)=-15874.421 | | E(HARM)=0.000 E(CDIH)=0.685 E(NCS )=0.000 E(NOE )=33.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 498646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499117 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6715.366 E(kin)=4168.245 temperature=326.113 | | Etotal =-10883.611 grad(E)=27.223 E(BOND)=1467.811 E(ANGL)=1011.678 | | E(DIHE)=1512.727 E(IMPR)=203.534 E(VDW )=869.417 E(ELEC)=-16003.027 | | E(HARM)=0.000 E(CDIH)=2.333 E(NCS )=0.000 E(NOE )=51.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6498.308 E(kin)=4212.719 temperature=329.592 | | Etotal =-10711.027 grad(E)=27.648 E(BOND)=1482.303 E(ANGL)=1066.465 | | E(DIHE)=1512.342 E(IMPR)=222.369 E(VDW )=880.284 E(ELEC)=-15922.081 | | E(HARM)=0.000 E(CDIH)=1.915 E(NCS )=0.000 E(NOE )=45.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.324 E(kin)=37.461 temperature=2.931 | | Etotal =128.057 grad(E)=0.343 E(BOND)=31.371 E(ANGL)=28.072 | | E(DIHE)=3.381 E(IMPR)=27.247 E(VDW )=42.042 E(ELEC)=47.676 | | E(HARM)=0.000 E(CDIH)=1.334 E(NCS )=0.000 E(NOE )=5.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 499466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500233 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6711.611 E(kin)=4181.776 temperature=327.171 | | Etotal =-10893.388 grad(E)=27.407 E(BOND)=1462.064 E(ANGL)=1061.496 | | E(DIHE)=1499.220 E(IMPR)=211.787 E(VDW )=1024.629 E(ELEC)=-16205.081 | | E(HARM)=0.000 E(CDIH)=1.756 E(NCS )=0.000 E(NOE )=50.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6745.890 E(kin)=4153.944 temperature=324.994 | | Etotal =-10899.834 grad(E)=27.303 E(BOND)=1461.508 E(ANGL)=1037.218 | | E(DIHE)=1507.836 E(IMPR)=208.855 E(VDW )=955.020 E(ELEC)=-16119.155 | | E(HARM)=0.000 E(CDIH)=2.337 E(NCS )=0.000 E(NOE )=46.547 | | 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 50 steps ----------------------- | E(kin)+E(total)=15.566 E(kin)=30.504 temperature=2.387 | | Etotal =31.945 grad(E)=0.165 E(BOND)=32.176 E(ANGL)=22.102 | | E(DIHE)=5.900 E(IMPR)=9.752 E(VDW )=37.323 E(ELEC)=46.192 | | E(HARM)=0.000 E(CDIH)=1.473 E(NCS )=0.000 E(NOE )=3.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6622.099 E(kin)=4183.331 temperature=327.293 | | Etotal =-10805.431 grad(E)=27.475 E(BOND)=1471.906 E(ANGL)=1051.841 | | E(DIHE)=1510.089 E(IMPR)=215.612 E(VDW )=917.652 E(ELEC)=-16020.618 | | E(HARM)=0.000 E(CDIH)=2.126 E(NCS )=0.000 E(NOE )=45.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=157.282 E(kin)=45.061 temperature=3.525 | | Etotal =132.746 grad(E)=0.320 E(BOND)=33.434 E(ANGL)=29.191 | | E(DIHE)=5.310 E(IMPR)=21.550 E(VDW )=54.558 E(ELEC)=109.146 | | E(HARM)=0.000 E(CDIH)=1.421 E(NCS )=0.000 E(NOE )=4.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 500659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501371 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6801.357 E(kin)=4130.694 temperature=323.175 | | Etotal =-10932.052 grad(E)=27.507 E(BOND)=1478.029 E(ANGL)=1068.214 | | E(DIHE)=1501.998 E(IMPR)=188.394 E(VDW )=999.224 E(ELEC)=-16210.117 | | E(HARM)=0.000 E(CDIH)=1.540 E(NCS )=0.000 E(NOE )=40.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6769.009 E(kin)=4164.269 temperature=325.802 | | Etotal =-10933.278 grad(E)=27.283 E(BOND)=1466.950 E(ANGL)=1043.399 | | E(DIHE)=1499.520 E(IMPR)=205.827 E(VDW )=998.568 E(ELEC)=-16195.659 | | E(HARM)=0.000 E(CDIH)=1.770 E(NCS )=0.000 E(NOE )=46.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.347 E(kin)=26.043 temperature=2.038 | | Etotal =30.749 grad(E)=0.151 E(BOND)=26.359 E(ANGL)=20.784 | | E(DIHE)=5.543 E(IMPR)=10.864 E(VDW )=20.203 E(ELEC)=28.212 | | E(HARM)=0.000 E(CDIH)=0.864 E(NCS )=0.000 E(NOE )=5.828 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6671.069 E(kin)=4176.977 temperature=326.796 | | Etotal =-10848.046 grad(E)=27.411 E(BOND)=1470.254 E(ANGL)=1049.027 | | E(DIHE)=1506.566 E(IMPR)=212.350 E(VDW )=944.624 E(ELEC)=-16078.965 | | E(HARM)=0.000 E(CDIH)=2.008 E(NCS )=0.000 E(NOE )=46.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=146.636 E(kin)=40.749 temperature=3.188 | | Etotal =125.280 grad(E)=0.290 E(BOND)=31.341 E(ANGL)=26.980 | | E(DIHE)=7.339 E(IMPR)=19.241 E(VDW )=59.795 E(ELEC)=122.540 | | E(HARM)=0.000 E(CDIH)=1.274 E(NCS )=0.000 E(NOE )=5.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 501783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502467 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6795.121 E(kin)=4155.163 temperature=325.089 | | Etotal =-10950.284 grad(E)=27.233 E(BOND)=1422.620 E(ANGL)=1050.970 | | E(DIHE)=1516.980 E(IMPR)=213.286 E(VDW )=959.442 E(ELEC)=-16162.682 | | E(HARM)=0.000 E(CDIH)=1.847 E(NCS )=0.000 E(NOE )=47.253 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6823.270 E(kin)=4153.639 temperature=324.970 | | Etotal =-10976.909 grad(E)=27.209 E(BOND)=1460.350 E(ANGL)=1028.642 | | E(DIHE)=1511.310 E(IMPR)=210.708 E(VDW )=1007.333 E(ELEC)=-16243.134 | | E(HARM)=0.000 E(CDIH)=1.667 E(NCS )=0.000 E(NOE )=46.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.732 E(kin)=27.086 temperature=2.119 | | Etotal =28.869 grad(E)=0.218 E(BOND)=26.604 E(ANGL)=18.064 | | E(DIHE)=9.149 E(IMPR)=9.718 E(VDW )=17.481 E(ELEC)=37.776 | | E(HARM)=0.000 E(CDIH)=1.064 E(NCS )=0.000 E(NOE )=4.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6709.119 E(kin)=4171.143 temperature=326.339 | | Etotal =-10880.262 grad(E)=27.361 E(BOND)=1467.778 E(ANGL)=1043.931 | | E(DIHE)=1507.752 E(IMPR)=211.940 E(VDW )=960.301 E(ELEC)=-16120.007 | | E(HARM)=0.000 E(CDIH)=1.922 E(NCS )=0.000 E(NOE )=46.121 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=143.215 E(kin)=39.127 temperature=3.061 | | Etotal =122.854 grad(E)=0.287 E(BOND)=30.529 E(ANGL)=26.560 | | E(DIHE)=8.096 E(IMPR)=17.372 E(VDW )=59.121 E(ELEC)=129.121 | | E(HARM)=0.000 E(CDIH)=1.234 E(NCS )=0.000 E(NOE )=4.976 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 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: 532 atoms have been selected out of 4288 SELRPN: 532 atoms have been selected out of 4288 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: 532 atoms have been selected out of 4288 SELRPN: 532 atoms have been selected out of 4288 SELRPN: 532 atoms have been selected out of 4288 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 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: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 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: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 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 4288 SELRPN: 6 atoms have been selected out of 4288 SELRPN: 6 atoms have been selected out of 4288 SELRPN: 6 atoms have been selected out of 4288 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: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 62 atoms have been selected out of 4288 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 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= 12864 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 velocity [A/ps] : 0.03058 -0.05653 0.01368 ang. mom. [amu A/ps] : -14856.15482 111451.84507-197304.00476 kin. ener. [Kcal/mol] : 1.10637 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 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)=-7055.881 E(kin)=3797.897 temperature=297.138 | | Etotal =-10853.778 grad(E)=27.326 E(BOND)=1405.079 E(ANGL)=1081.219 | | E(DIHE)=1516.980 E(IMPR)=297.083 E(VDW )=959.442 E(ELEC)=-16162.682 | | E(HARM)=0.000 E(CDIH)=1.847 E(NCS )=0.000 E(NOE )=47.253 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 502833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503763 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7448.393 E(kin)=3867.402 temperature=302.575 | | Etotal =-11315.794 grad(E)=26.224 E(BOND)=1388.173 E(ANGL)=926.994 | | E(DIHE)=1514.403 E(IMPR)=200.568 E(VDW )=920.525 E(ELEC)=-16309.923 | | E(HARM)=0.000 E(CDIH)=1.267 E(NCS )=0.000 E(NOE )=42.199 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7278.175 E(kin)=3884.007 temperature=303.875 | | Etotal =-11162.182 grad(E)=26.615 E(BOND)=1391.950 E(ANGL)=993.295 | | E(DIHE)=1516.359 E(IMPR)=213.145 E(VDW )=954.257 E(ELEC)=-16281.893 | | E(HARM)=0.000 E(CDIH)=1.918 E(NCS )=0.000 E(NOE )=48.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.599 E(kin)=30.167 temperature=2.360 | | Etotal =112.035 grad(E)=0.316 E(BOND)=30.875 E(ANGL)=31.512 | | E(DIHE)=7.255 E(IMPR)=16.890 E(VDW )=26.643 E(ELEC)=69.436 | | E(HARM)=0.000 E(CDIH)=1.113 E(NCS )=0.000 E(NOE )=6.394 | | 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 504253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505360 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7544.998 E(kin)=3839.837 temperature=300.419 | | Etotal =-11384.835 grad(E)=26.172 E(BOND)=1391.479 E(ANGL)=996.221 | | E(DIHE)=1512.311 E(IMPR)=191.174 E(VDW )=1094.395 E(ELEC)=-16619.676 | | E(HARM)=0.000 E(CDIH)=1.244 E(NCS )=0.000 E(NOE )=48.016 | | 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)=-7490.480 E(kin)=3845.078 temperature=300.829 | | Etotal =-11335.559 grad(E)=26.291 E(BOND)=1372.495 E(ANGL)=980.087 | | E(DIHE)=1508.381 E(IMPR)=202.605 E(VDW )=1018.076 E(ELEC)=-16465.319 | | E(HARM)=0.000 E(CDIH)=1.441 E(NCS )=0.000 E(NOE )=46.675 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.148 E(kin)=21.381 temperature=1.673 | | Etotal =36.133 grad(E)=0.185 E(BOND)=24.689 E(ANGL)=18.253 | | E(DIHE)=6.389 E(IMPR)=12.541 E(VDW )=53.180 E(ELEC)=101.858 | | E(HARM)=0.000 E(CDIH)=0.938 E(NCS )=0.000 E(NOE )=5.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7384.328 E(kin)=3864.543 temperature=302.352 | | Etotal =-11248.870 grad(E)=26.453 E(BOND)=1382.223 E(ANGL)=986.691 | | E(DIHE)=1512.370 E(IMPR)=207.875 E(VDW )=986.167 E(ELEC)=-16373.606 | | E(HARM)=0.000 E(CDIH)=1.680 E(NCS )=0.000 E(NOE )=47.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=137.950 E(kin)=32.596 temperature=2.550 | | Etotal =120.182 grad(E)=0.306 E(BOND)=29.598 E(ANGL)=26.584 | | E(DIHE)=7.915 E(IMPR)=15.781 E(VDW )=52.794 E(ELEC)=126.529 | | E(HARM)=0.000 E(CDIH)=1.057 E(NCS )=0.000 E(NOE )=6.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 505899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506747 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7627.950 E(kin)=3853.989 temperature=301.526 | | Etotal =-11481.939 grad(E)=26.112 E(BOND)=1355.439 E(ANGL)=971.108 | | E(DIHE)=1520.801 E(IMPR)=201.713 E(VDW )=1091.063 E(ELEC)=-16677.094 | | E(HARM)=0.000 E(CDIH)=0.222 E(NCS )=0.000 E(NOE )=54.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7608.196 E(kin)=3845.385 temperature=300.853 | | Etotal =-11453.581 grad(E)=26.128 E(BOND)=1368.998 E(ANGL)=971.460 | | E(DIHE)=1518.890 E(IMPR)=201.953 E(VDW )=1120.805 E(ELEC)=-16686.779 | | E(HARM)=0.000 E(CDIH)=1.665 E(NCS )=0.000 E(NOE )=49.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.985 E(kin)=23.705 temperature=1.855 | | Etotal =25.012 grad(E)=0.140 E(BOND)=29.244 E(ANGL)=21.751 | | E(DIHE)=7.925 E(IMPR)=11.091 E(VDW )=21.604 E(ELEC)=39.503 | | E(HARM)=0.000 E(CDIH)=0.776 E(NCS )=0.000 E(NOE )=2.101 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7458.950 E(kin)=3858.157 temperature=301.852 | | Etotal =-11317.107 grad(E)=26.345 E(BOND)=1377.814 E(ANGL)=981.614 | | E(DIHE)=1514.543 E(IMPR)=205.901 E(VDW )=1031.046 E(ELEC)=-16477.997 | | E(HARM)=0.000 E(CDIH)=1.675 E(NCS )=0.000 E(NOE )=48.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.077 E(kin)=31.260 temperature=2.446 | | Etotal =138.384 grad(E)=0.304 E(BOND)=30.132 E(ANGL)=26.084 | | E(DIHE)=8.494 E(IMPR)=14.657 E(VDW )=77.731 E(ELEC)=181.626 | | E(HARM)=0.000 E(CDIH)=0.972 E(NCS )=0.000 E(NOE )=5.169 | | 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 507297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508144 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7706.064 E(kin)=3844.077 temperature=300.751 | | Etotal =-11550.141 grad(E)=25.957 E(BOND)=1354.405 E(ANGL)=963.275 | | E(DIHE)=1533.640 E(IMPR)=199.252 E(VDW )=1028.789 E(ELEC)=-16670.240 | | E(HARM)=0.000 E(CDIH)=0.277 E(NCS )=0.000 E(NOE )=40.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7695.087 E(kin)=3843.951 temperature=300.741 | | Etotal =-11539.039 grad(E)=25.949 E(BOND)=1359.759 E(ANGL)=964.415 | | E(DIHE)=1527.664 E(IMPR)=198.596 E(VDW )=1046.917 E(ELEC)=-16690.082 | | E(HARM)=0.000 E(CDIH)=1.795 E(NCS )=0.000 E(NOE )=51.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.108 E(kin)=23.967 temperature=1.875 | | Etotal =26.509 grad(E)=0.160 E(BOND)=29.459 E(ANGL)=17.297 | | E(DIHE)=4.553 E(IMPR)=8.591 E(VDW )=28.381 E(ELEC)=44.057 | | E(HARM)=0.000 E(CDIH)=1.221 E(NCS )=0.000 E(NOE )=6.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7517.985 E(kin)=3854.606 temperature=301.574 | | Etotal =-11372.590 grad(E)=26.246 E(BOND)=1373.301 E(ANGL)=977.314 | | E(DIHE)=1517.823 E(IMPR)=204.075 E(VDW )=1035.014 E(ELEC)=-16531.018 | | E(HARM)=0.000 E(CDIH)=1.705 E(NCS )=0.000 E(NOE )=49.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=169.339 E(kin)=30.238 temperature=2.366 | | Etotal =154.186 grad(E)=0.324 E(BOND)=30.968 E(ANGL)=25.309 | | E(DIHE)=9.569 E(IMPR)=13.769 E(VDW )=69.139 E(ELEC)=183.467 | | E(HARM)=0.000 E(CDIH)=1.041 E(NCS )=0.000 E(NOE )=5.813 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 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: 532 atoms have been selected out of 4288 SELRPN: 532 atoms have been selected out of 4288 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: 532 atoms have been selected out of 4288 SELRPN: 532 atoms have been selected out of 4288 SELRPN: 532 atoms have been selected out of 4288 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 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: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 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: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 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 4288 SELRPN: 6 atoms have been selected out of 4288 SELRPN: 6 atoms have been selected out of 4288 SELRPN: 6 atoms have been selected out of 4288 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: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 62 atoms have been selected out of 4288 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 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= 12864 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 velocity [A/ps] : -0.02353 -0.00205 -0.03626 ang. mom. [amu A/ps] : -6992.54673-141905.53897 208499.32998 kin. ener. [Kcal/mol] : 0.47982 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 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)=-7955.556 E(kin)=3517.241 temperature=275.180 | | Etotal =-11472.797 grad(E)=26.151 E(BOND)=1338.752 E(ANGL)=992.434 | | E(DIHE)=1533.640 E(IMPR)=263.091 E(VDW )=1028.789 E(ELEC)=-16670.240 | | E(HARM)=0.000 E(CDIH)=0.277 E(NCS )=0.000 E(NOE )=40.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 508365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508000 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8320.512 E(kin)=3572.211 temperature=279.480 | | Etotal =-11892.723 grad(E)=25.379 E(BOND)=1279.778 E(ANGL)=929.840 | | E(DIHE)=1511.921 E(IMPR)=164.131 E(VDW )=1070.245 E(ELEC)=-16907.872 | | E(HARM)=0.000 E(CDIH)=3.027 E(NCS )=0.000 E(NOE )=56.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8155.603 E(kin)=3561.057 temperature=278.608 | | Etotal =-11716.660 grad(E)=25.714 E(BOND)=1315.601 E(ANGL)=951.052 | | E(DIHE)=1517.349 E(IMPR)=200.824 E(VDW )=1044.375 E(ELEC)=-16798.644 | | E(HARM)=0.000 E(CDIH)=2.269 E(NCS )=0.000 E(NOE )=50.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.841 E(kin)=30.509 temperature=2.387 | | Etotal =117.987 grad(E)=0.269 E(BOND)=28.206 E(ANGL)=26.874 | | E(DIHE)=7.046 E(IMPR)=23.483 E(VDW )=39.686 E(ELEC)=88.866 | | E(HARM)=0.000 E(CDIH)=1.144 E(NCS )=0.000 E(NOE )=6.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 508042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508634 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8412.788 E(kin)=3459.892 temperature=270.693 | | Etotal =-11872.680 grad(E)=25.657 E(BOND)=1302.938 E(ANGL)=926.538 | | E(DIHE)=1511.752 E(IMPR)=188.060 E(VDW )=1113.342 E(ELEC)=-16963.402 | | E(HARM)=0.000 E(CDIH)=1.855 E(NCS )=0.000 E(NOE )=46.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8390.361 E(kin)=3524.191 temperature=275.724 | | Etotal =-11914.553 grad(E)=25.267 E(BOND)=1297.587 E(ANGL)=916.254 | | E(DIHE)=1511.116 E(IMPR)=190.967 E(VDW )=1096.904 E(ELEC)=-16983.722 | | E(HARM)=0.000 E(CDIH)=1.843 E(NCS )=0.000 E(NOE )=54.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.409 E(kin)=28.185 temperature=2.205 | | Etotal =35.329 grad(E)=0.196 E(BOND)=25.600 E(ANGL)=21.958 | | E(DIHE)=6.400 E(IMPR)=11.202 E(VDW )=20.902 E(ELEC)=42.710 | | E(HARM)=0.000 E(CDIH)=1.063 E(NCS )=0.000 E(NOE )=2.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8272.982 E(kin)=3542.624 temperature=277.166 | | Etotal =-11815.607 grad(E)=25.491 E(BOND)=1306.594 E(ANGL)=933.653 | | E(DIHE)=1514.232 E(IMPR)=195.896 E(VDW )=1070.639 E(ELEC)=-16891.183 | | E(HARM)=0.000 E(CDIH)=2.056 E(NCS )=0.000 E(NOE )=52.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.288 E(kin)=34.675 temperature=2.713 | | Etotal =131.814 grad(E)=0.325 E(BOND)=28.400 E(ANGL)=30.082 | | E(DIHE)=7.418 E(IMPR)=19.046 E(VDW )=41.180 E(ELEC)=115.863 | | E(HARM)=0.000 E(CDIH)=1.125 E(NCS )=0.000 E(NOE )=5.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 508932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510072 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8419.082 E(kin)=3482.607 temperature=272.470 | | Etotal =-11901.689 grad(E)=25.184 E(BOND)=1271.888 E(ANGL)=917.273 | | E(DIHE)=1497.087 E(IMPR)=199.621 E(VDW )=1041.362 E(ELEC)=-16893.693 | | E(HARM)=0.000 E(CDIH)=0.530 E(NCS )=0.000 E(NOE )=64.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8426.889 E(kin)=3515.559 temperature=275.048 | | Etotal =-11942.448 grad(E)=25.184 E(BOND)=1289.215 E(ANGL)=903.941 | | E(DIHE)=1502.486 E(IMPR)=189.295 E(VDW )=1095.104 E(ELEC)=-16977.427 | | E(HARM)=0.000 E(CDIH)=1.145 E(NCS )=0.000 E(NOE )=53.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.323 E(kin)=29.096 temperature=2.276 | | Etotal =36.354 grad(E)=0.149 E(BOND)=23.380 E(ANGL)=19.918 | | E(DIHE)=7.143 E(IMPR)=10.206 E(VDW )=42.038 E(ELEC)=50.092 | | E(HARM)=0.000 E(CDIH)=0.671 E(NCS )=0.000 E(NOE )=7.152 | | 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)=-8324.284 E(kin)=3533.602 temperature=276.460 | | Etotal =-11857.887 grad(E)=25.388 E(BOND)=1300.801 E(ANGL)=923.749 | | E(DIHE)=1510.317 E(IMPR)=193.696 E(VDW )=1078.794 E(ELEC)=-16919.931 | | E(HARM)=0.000 E(CDIH)=1.752 E(NCS )=0.000 E(NOE )=52.935 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=141.270 E(kin)=35.307 temperature=2.762 | | Etotal =124.896 grad(E)=0.314 E(BOND)=28.054 E(ANGL)=30.524 | | E(DIHE)=9.184 E(IMPR)=16.919 E(VDW )=43.042 E(ELEC)=106.952 | | E(HARM)=0.000 E(CDIH)=1.085 E(NCS )=0.000 E(NOE )=5.935 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 510735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512030 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8439.195 E(kin)=3523.466 temperature=275.667 | | Etotal =-11962.661 grad(E)=25.168 E(BOND)=1284.165 E(ANGL)=923.780 | | E(DIHE)=1516.634 E(IMPR)=200.763 E(VDW )=1112.852 E(ELEC)=-17060.051 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=56.253 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8407.938 E(kin)=3518.537 temperature=275.281 | | Etotal =-11926.474 grad(E)=25.247 E(BOND)=1292.526 E(ANGL)=915.079 | | E(DIHE)=1514.903 E(IMPR)=195.788 E(VDW )=1118.070 E(ELEC)=-17017.609 | | E(HARM)=0.000 E(CDIH)=1.577 E(NCS )=0.000 E(NOE )=53.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.037 E(kin)=24.667 temperature=1.930 | | Etotal =33.343 grad(E)=0.101 E(BOND)=20.272 E(ANGL)=14.909 | | E(DIHE)=11.421 E(IMPR)=12.453 E(VDW )=37.730 E(ELEC)=67.771 | | E(HARM)=0.000 E(CDIH)=1.305 E(NCS )=0.000 E(NOE )=4.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8345.198 E(kin)=3529.836 temperature=276.165 | | Etotal =-11875.034 grad(E)=25.353 E(BOND)=1298.732 E(ANGL)=921.581 | | E(DIHE)=1511.464 E(IMPR)=194.219 E(VDW )=1088.613 E(ELEC)=-16944.350 | | E(HARM)=0.000 E(CDIH)=1.708 E(NCS )=0.000 E(NOE )=52.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=128.112 E(kin)=33.610 temperature=2.630 | | Etotal =113.399 grad(E)=0.283 E(BOND)=26.568 E(ANGL)=27.721 | | E(DIHE)=9.991 E(IMPR)=15.946 E(VDW )=45.106 E(ELEC)=107.314 | | E(HARM)=0.000 E(CDIH)=1.147 E(NCS )=0.000 E(NOE )=5.528 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 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: 532 atoms have been selected out of 4288 SELRPN: 532 atoms have been selected out of 4288 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: 532 atoms have been selected out of 4288 SELRPN: 532 atoms have been selected out of 4288 SELRPN: 532 atoms have been selected out of 4288 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 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: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 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: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 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 4288 SELRPN: 6 atoms have been selected out of 4288 SELRPN: 6 atoms have been selected out of 4288 SELRPN: 6 atoms have been selected out of 4288 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: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 62 atoms have been selected out of 4288 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 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= 12864 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 velocity [A/ps] : 0.00584 0.01681 -0.02897 ang. mom. [amu A/ps] : 99549.42973 56750.71161 121634.09961 kin. ener. [Kcal/mol] : 0.29625 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 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)=-8708.693 E(kin)=3176.225 temperature=248.500 | | Etotal =-11884.918 grad(E)=25.544 E(BOND)=1268.294 E(ANGL)=950.960 | | E(DIHE)=1516.634 E(IMPR)=267.198 E(VDW )=1112.852 E(ELEC)=-17060.051 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=56.253 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 511662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510774 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9033.920 E(kin)=3223.146 temperature=252.171 | | Etotal =-12257.067 grad(E)=24.698 E(BOND)=1265.649 E(ANGL)=877.482 | | E(DIHE)=1509.360 E(IMPR)=192.075 E(VDW )=1036.965 E(ELEC)=-17195.680 | | E(HARM)=0.000 E(CDIH)=1.076 E(NCS )=0.000 E(NOE )=56.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8919.155 E(kin)=3236.378 temperature=253.206 | | Etotal =-12155.533 grad(E)=24.681 E(BOND)=1276.383 E(ANGL)=868.642 | | E(DIHE)=1518.177 E(IMPR)=197.990 E(VDW )=1072.143 E(ELEC)=-17147.470 | | E(HARM)=0.000 E(CDIH)=1.902 E(NCS )=0.000 E(NOE )=56.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=107.612 E(kin)=36.265 temperature=2.837 | | Etotal =93.469 grad(E)=0.395 E(BOND)=31.089 E(ANGL)=25.814 | | E(DIHE)=5.111 E(IMPR)=14.020 E(VDW )=21.253 E(ELEC)=30.255 | | E(HARM)=0.000 E(CDIH)=1.107 E(NCS )=0.000 E(NOE )=6.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 510762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511014 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9131.118 E(kin)=3210.526 temperature=251.183 | | Etotal =-12341.644 grad(E)=24.537 E(BOND)=1287.588 E(ANGL)=879.836 | | E(DIHE)=1516.512 E(IMPR)=176.689 E(VDW )=1155.618 E(ELEC)=-17406.613 | | E(HARM)=0.000 E(CDIH)=1.560 E(NCS )=0.000 E(NOE )=47.166 | | 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)=-9102.335 E(kin)=3207.363 temperature=250.936 | | Etotal =-12309.697 grad(E)=24.360 E(BOND)=1258.281 E(ANGL)=850.861 | | E(DIHE)=1515.293 E(IMPR)=191.343 E(VDW )=1121.946 E(ELEC)=-17301.551 | | E(HARM)=0.000 E(CDIH)=1.378 E(NCS )=0.000 E(NOE )=52.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.684 E(kin)=28.893 temperature=2.261 | | Etotal =31.364 grad(E)=0.311 E(BOND)=32.788 E(ANGL)=20.441 | | E(DIHE)=2.668 E(IMPR)=8.629 E(VDW )=54.010 E(ELEC)=62.684 | | E(HARM)=0.000 E(CDIH)=0.569 E(NCS )=0.000 E(NOE )=5.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9010.745 E(kin)=3221.870 temperature=252.071 | | Etotal =-12232.615 grad(E)=24.521 E(BOND)=1267.332 E(ANGL)=859.752 | | E(DIHE)=1516.735 E(IMPR)=194.666 E(VDW )=1097.045 E(ELEC)=-17224.510 | | E(HARM)=0.000 E(CDIH)=1.640 E(NCS )=0.000 E(NOE )=54.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.150 E(kin)=35.853 temperature=2.805 | | Etotal =103.932 grad(E)=0.390 E(BOND)=33.207 E(ANGL)=24.923 | | E(DIHE)=4.324 E(IMPR)=12.106 E(VDW )=48.004 E(ELEC)=91.420 | | E(HARM)=0.000 E(CDIH)=0.919 E(NCS )=0.000 E(NOE )=6.368 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 511145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511955 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9203.700 E(kin)=3252.888 temperature=254.497 | | Etotal =-12456.587 grad(E)=24.013 E(BOND)=1271.927 E(ANGL)=839.203 | | E(DIHE)=1508.853 E(IMPR)=166.424 E(VDW )=1196.414 E(ELEC)=-17504.184 | | E(HARM)=0.000 E(CDIH)=1.557 E(NCS )=0.000 E(NOE )=63.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9188.944 E(kin)=3205.003 temperature=250.751 | | Etotal =-12393.947 grad(E)=24.200 E(BOND)=1253.407 E(ANGL)=850.816 | | E(DIHE)=1516.594 E(IMPR)=178.312 E(VDW )=1182.295 E(ELEC)=-17433.000 | | E(HARM)=0.000 E(CDIH)=2.362 E(NCS )=0.000 E(NOE )=55.267 | | 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)=21.040 E(kin)=31.255 temperature=2.445 | | Etotal =33.440 grad(E)=0.356 E(BOND)=24.891 E(ANGL)=21.825 | | E(DIHE)=6.820 E(IMPR)=10.483 E(VDW )=17.762 E(ELEC)=25.600 | | E(HARM)=0.000 E(CDIH)=1.306 E(NCS )=0.000 E(NOE )=5.694 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9070.145 E(kin)=3216.248 temperature=251.631 | | Etotal =-12286.392 grad(E)=24.414 E(BOND)=1262.690 E(ANGL)=856.773 | | E(DIHE)=1516.688 E(IMPR)=189.215 E(VDW )=1125.461 E(ELEC)=-17294.007 | | E(HARM)=0.000 E(CDIH)=1.881 E(NCS )=0.000 E(NOE )=54.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=129.724 E(kin)=35.296 temperature=2.761 | | Etotal =115.577 grad(E)=0.408 E(BOND)=31.381 E(ANGL)=24.303 | | E(DIHE)=5.289 E(IMPR)=13.920 E(VDW )=57.065 E(ELEC)=124.297 | | E(HARM)=0.000 E(CDIH)=1.117 E(NCS )=0.000 E(NOE )=6.157 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 512713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514690 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9269.320 E(kin)=3240.084 temperature=253.496 | | Etotal =-12509.403 grad(E)=23.734 E(BOND)=1269.358 E(ANGL)=795.438 | | E(DIHE)=1518.490 E(IMPR)=182.803 E(VDW )=1270.666 E(ELEC)=-17598.639 | | E(HARM)=0.000 E(CDIH)=1.910 E(NCS )=0.000 E(NOE )=50.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9251.938 E(kin)=3202.863 temperature=250.584 | | Etotal =-12454.801 grad(E)=24.079 E(BOND)=1254.034 E(ANGL)=850.553 | | E(DIHE)=1509.747 E(IMPR)=190.064 E(VDW )=1263.284 E(ELEC)=-17579.690 | | E(HARM)=0.000 E(CDIH)=1.928 E(NCS )=0.000 E(NOE )=55.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.542 E(kin)=26.690 temperature=2.088 | | Etotal =27.248 grad(E)=0.303 E(BOND)=27.594 E(ANGL)=29.713 | | E(DIHE)=2.954 E(IMPR)=8.707 E(VDW )=31.377 E(ELEC)=43.794 | | E(HARM)=0.000 E(CDIH)=0.663 E(NCS )=0.000 E(NOE )=6.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9115.593 E(kin)=3212.902 temperature=251.369 | | Etotal =-12328.494 grad(E)=24.330 E(BOND)=1260.526 E(ANGL)=855.218 | | E(DIHE)=1514.953 E(IMPR)=189.427 E(VDW )=1159.917 E(ELEC)=-17365.427 | | E(HARM)=0.000 E(CDIH)=1.893 E(NCS )=0.000 E(NOE )=54.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=137.345 E(kin)=33.853 temperature=2.649 | | Etotal =124.587 grad(E)=0.411 E(BOND)=30.708 E(ANGL)=25.902 | | E(DIHE)=5.674 E(IMPR)=12.823 E(VDW )=79.057 E(ELEC)=165.437 | | E(HARM)=0.000 E(CDIH)=1.022 E(NCS )=0.000 E(NOE )=6.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 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: 532 atoms have been selected out of 4288 SELRPN: 532 atoms have been selected out of 4288 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: 532 atoms have been selected out of 4288 SELRPN: 532 atoms have been selected out of 4288 SELRPN: 532 atoms have been selected out of 4288 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 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: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 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: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 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 4288 SELRPN: 6 atoms have been selected out of 4288 SELRPN: 6 atoms have been selected out of 4288 SELRPN: 6 atoms have been selected out of 4288 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: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 62 atoms have been selected out of 4288 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 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= 12864 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 velocity [A/ps] : 0.00419 0.04515 0.03738 ang. mom. [amu A/ps] :-148732.78074-230801.77588 198116.12783 kin. ener. [Kcal/mol] : 0.88489 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 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)=-9588.094 E(kin)=2848.638 temperature=222.870 | | Etotal =-12436.732 grad(E)=24.175 E(BOND)=1255.156 E(ANGL)=821.862 | | E(DIHE)=1518.490 E(IMPR)=243.252 E(VDW )=1270.666 E(ELEC)=-17598.639 | | E(HARM)=0.000 E(CDIH)=1.910 E(NCS )=0.000 E(NOE )=50.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 515836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515701 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9874.791 E(kin)=2892.723 temperature=226.319 | | Etotal =-12767.513 grad(E)=23.324 E(BOND)=1194.152 E(ANGL)=776.814 | | E(DIHE)=1512.225 E(IMPR)=166.249 E(VDW )=1229.381 E(ELEC)=-17706.306 | | E(HARM)=0.000 E(CDIH)=1.118 E(NCS )=0.000 E(NOE )=58.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9761.229 E(kin)=2911.798 temperature=227.811 | | Etotal =-12673.027 grad(E)=23.560 E(BOND)=1210.812 E(ANGL)=792.635 | | E(DIHE)=1516.900 E(IMPR)=188.763 E(VDW )=1255.082 E(ELEC)=-17695.974 | | E(HARM)=0.000 E(CDIH)=2.050 E(NCS )=0.000 E(NOE )=56.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=100.980 E(kin)=25.300 temperature=1.979 | | Etotal =90.711 grad(E)=0.238 E(BOND)=32.058 E(ANGL)=20.380 | | E(DIHE)=4.059 E(IMPR)=18.460 E(VDW )=26.023 E(ELEC)=43.445 | | E(HARM)=0.000 E(CDIH)=0.999 E(NCS )=0.000 E(NOE )=2.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 516090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516858 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9906.010 E(kin)=2870.801 temperature=224.604 | | Etotal =-12776.811 grad(E)=23.346 E(BOND)=1220.713 E(ANGL)=792.592 | | E(DIHE)=1523.450 E(IMPR)=161.022 E(VDW )=1278.277 E(ELEC)=-17812.067 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=56.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9895.231 E(kin)=2879.205 temperature=225.261 | | Etotal =-12774.436 grad(E)=23.281 E(BOND)=1194.557 E(ANGL)=782.126 | | E(DIHE)=1517.516 E(IMPR)=170.194 E(VDW )=1245.333 E(ELEC)=-17744.527 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=58.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.927 E(kin)=18.105 temperature=1.416 | | Etotal =23.774 grad(E)=0.152 E(BOND)=25.977 E(ANGL)=14.326 | | E(DIHE)=6.119 E(IMPR)=7.374 E(VDW )=15.235 E(ELEC)=33.443 | | E(HARM)=0.000 E(CDIH)=0.749 E(NCS )=0.000 E(NOE )=7.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9828.230 E(kin)=2895.501 temperature=226.536 | | Etotal =-12723.731 grad(E)=23.421 E(BOND)=1202.684 E(ANGL)=787.380 | | E(DIHE)=1517.208 E(IMPR)=179.478 E(VDW )=1250.207 E(ELEC)=-17720.251 | | E(HARM)=0.000 E(CDIH)=1.935 E(NCS )=0.000 E(NOE )=57.626 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=98.734 E(kin)=27.377 temperature=2.142 | | Etotal =83.473 grad(E)=0.244 E(BOND)=30.287 E(ANGL)=18.382 | | E(DIHE)=5.201 E(IMPR)=16.846 E(VDW )=21.872 E(ELEC)=45.742 | | E(HARM)=0.000 E(CDIH)=0.890 E(NCS )=0.000 E(NOE )=5.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 517464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519077 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9984.572 E(kin)=2892.002 temperature=226.263 | | Etotal =-12876.574 grad(E)=23.083 E(BOND)=1201.470 E(ANGL)=771.250 | | E(DIHE)=1517.022 E(IMPR)=171.319 E(VDW )=1237.065 E(ELEC)=-17828.078 | | E(HARM)=0.000 E(CDIH)=1.073 E(NCS )=0.000 E(NOE )=52.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9946.655 E(kin)=2885.836 temperature=225.780 | | Etotal =-12832.491 grad(E)=23.162 E(BOND)=1196.391 E(ANGL)=765.101 | | E(DIHE)=1517.258 E(IMPR)=170.065 E(VDW )=1254.011 E(ELEC)=-17791.585 | | E(HARM)=0.000 E(CDIH)=1.227 E(NCS )=0.000 E(NOE )=55.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.992 E(kin)=18.086 temperature=1.415 | | Etotal =37.143 grad(E)=0.123 E(BOND)=22.361 E(ANGL)=14.372 | | E(DIHE)=6.646 E(IMPR)=7.500 E(VDW )=28.230 E(ELEC)=22.429 | | E(HARM)=0.000 E(CDIH)=0.666 E(NCS )=0.000 E(NOE )=2.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9867.705 E(kin)=2892.280 temperature=226.284 | | Etotal =-12759.985 grad(E)=23.334 E(BOND)=1200.587 E(ANGL)=779.954 | | E(DIHE)=1517.225 E(IMPR)=176.341 E(VDW )=1251.475 E(ELEC)=-17744.029 | | E(HARM)=0.000 E(CDIH)=1.699 E(NCS )=0.000 E(NOE )=56.764 | | 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 150 steps ----------------------- | E(kin)+E(total)=100.003 E(kin)=25.089 temperature=1.963 | | Etotal =87.941 grad(E)=0.244 E(BOND)=28.054 E(ANGL)=20.110 | | E(DIHE)=5.724 E(IMPR)=15.088 E(VDW )=24.244 E(ELEC)=51.897 | | E(HARM)=0.000 E(CDIH)=0.888 E(NCS )=0.000 E(NOE )=4.844 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 520296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522278 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10079.355 E(kin)=2850.417 temperature=223.009 | | Etotal =-12929.772 grad(E)=22.795 E(BOND)=1184.549 E(ANGL)=772.928 | | E(DIHE)=1517.096 E(IMPR)=180.572 E(VDW )=1319.844 E(ELEC)=-17956.555 | | E(HARM)=0.000 E(CDIH)=1.504 E(NCS )=0.000 E(NOE )=50.289 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10041.025 E(kin)=2886.470 temperature=225.830 | | Etotal =-12927.495 grad(E)=22.992 E(BOND)=1181.444 E(ANGL)=756.408 | | E(DIHE)=1521.718 E(IMPR)=174.517 E(VDW )=1324.302 E(ELEC)=-17941.361 | | E(HARM)=0.000 E(CDIH)=2.166 E(NCS )=0.000 E(NOE )=53.311 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.510 E(kin)=21.445 temperature=1.678 | | Etotal =30.461 grad(E)=0.214 E(BOND)=20.343 E(ANGL)=11.186 | | E(DIHE)=5.909 E(IMPR)=8.627 E(VDW )=39.689 E(ELEC)=55.070 | | E(HARM)=0.000 E(CDIH)=1.268 E(NCS )=0.000 E(NOE )=2.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9911.035 E(kin)=2890.827 temperature=226.171 | | Etotal =-12801.862 grad(E)=23.249 E(BOND)=1195.801 E(ANGL)=774.067 | | E(DIHE)=1518.348 E(IMPR)=175.885 E(VDW )=1269.682 E(ELEC)=-17793.362 | | E(HARM)=0.000 E(CDIH)=1.816 E(NCS )=0.000 E(NOE )=55.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=115.482 E(kin)=24.360 temperature=1.906 | | Etotal =106.270 grad(E)=0.279 E(BOND)=27.612 E(ANGL)=20.942 | | E(DIHE)=6.090 E(IMPR)=13.782 E(VDW )=42.768 E(ELEC)=100.397 | | E(HARM)=0.000 E(CDIH)=1.017 E(NCS )=0.000 E(NOE )=4.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 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: 532 atoms have been selected out of 4288 SELRPN: 532 atoms have been selected out of 4288 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: 532 atoms have been selected out of 4288 SELRPN: 532 atoms have been selected out of 4288 SELRPN: 532 atoms have been selected out of 4288 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 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: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 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: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 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 4288 SELRPN: 6 atoms have been selected out of 4288 SELRPN: 6 atoms have been selected out of 4288 SELRPN: 6 atoms have been selected out of 4288 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: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 62 atoms have been selected out of 4288 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 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= 12864 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 velocity [A/ps] : 0.02996 -0.02577 -0.00059 ang. mom. [amu A/ps] : 15355.79271-272356.44257 176309.22891 kin. ener. [Kcal/mol] : 0.40025 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 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)=-10350.359 E(kin)=2554.779 temperature=199.879 | | Etotal =-12905.138 grad(E)=22.912 E(BOND)=1171.549 E(ANGL)=797.881 | | E(DIHE)=1517.096 E(IMPR)=193.253 E(VDW )=1319.844 E(ELEC)=-17956.555 | | E(HARM)=0.000 E(CDIH)=1.504 E(NCS )=0.000 E(NOE )=50.289 | | 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 522584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522377 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10699.966 E(kin)=2595.765 temperature=203.086 | | Etotal =-13295.730 grad(E)=21.784 E(BOND)=1172.095 E(ANGL)=674.400 | | E(DIHE)=1524.174 E(IMPR)=176.145 E(VDW )=1363.830 E(ELEC)=-18251.961 | | E(HARM)=0.000 E(CDIH)=0.585 E(NCS )=0.000 E(NOE )=45.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10545.523 E(kin)=2599.769 temperature=203.399 | | Etotal =-13145.291 grad(E)=22.319 E(BOND)=1138.437 E(ANGL)=717.795 | | E(DIHE)=1524.395 E(IMPR)=167.054 E(VDW )=1359.978 E(ELEC)=-18106.997 | | E(HARM)=0.000 E(CDIH)=1.345 E(NCS )=0.000 E(NOE )=52.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=105.765 E(kin)=19.740 temperature=1.544 | | Etotal =97.407 grad(E)=0.297 E(BOND)=36.819 E(ANGL)=21.300 | | E(DIHE)=4.508 E(IMPR)=8.064 E(VDW )=15.216 E(ELEC)=86.666 | | E(HARM)=0.000 E(CDIH)=0.983 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 | ------------------------------------------------------------------------------- NBONDS: found 522298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522721 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10765.264 E(kin)=2573.223 temperature=201.322 | | Etotal =-13338.487 grad(E)=21.780 E(BOND)=1167.650 E(ANGL)=713.830 | | E(DIHE)=1521.512 E(IMPR)=160.801 E(VDW )=1373.304 E(ELEC)=-18338.219 | | E(HARM)=0.000 E(CDIH)=1.627 E(NCS )=0.000 E(NOE )=61.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10737.798 E(kin)=2563.876 temperature=200.591 | | Etotal =-13301.674 grad(E)=21.913 E(BOND)=1123.722 E(ANGL)=710.312 | | E(DIHE)=1513.669 E(IMPR)=164.897 E(VDW )=1358.237 E(ELEC)=-18226.074 | | E(HARM)=0.000 E(CDIH)=1.214 E(NCS )=0.000 E(NOE )=52.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.664 E(kin)=19.225 temperature=1.504 | | Etotal =26.919 grad(E)=0.305 E(BOND)=35.696 E(ANGL)=20.942 | | E(DIHE)=4.525 E(IMPR)=6.243 E(VDW )=16.957 E(ELEC)=34.766 | | E(HARM)=0.000 E(CDIH)=0.541 E(NCS )=0.000 E(NOE )=4.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10641.661 E(kin)=2581.822 temperature=201.995 | | Etotal =-13223.483 grad(E)=22.116 E(BOND)=1131.079 E(ANGL)=714.054 | | E(DIHE)=1519.032 E(IMPR)=165.975 E(VDW )=1359.108 E(ELEC)=-18166.535 | | E(HARM)=0.000 E(CDIH)=1.279 E(NCS )=0.000 E(NOE )=52.526 | | 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 100 steps ----------------------- | E(kin)+E(total)=122.592 E(kin)=26.490 temperature=2.073 | | Etotal =105.926 grad(E)=0.363 E(BOND)=37.001 E(ANGL)=21.451 | | E(DIHE)=7.011 E(IMPR)=7.291 E(VDW )=16.133 E(ELEC)=88.908 | | E(HARM)=0.000 E(CDIH)=0.796 E(NCS )=0.000 E(NOE )=5.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 523236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523799 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10830.355 E(kin)=2530.811 temperature=198.004 | | Etotal =-13361.166 grad(E)=21.715 E(BOND)=1148.770 E(ANGL)=676.702 | | E(DIHE)=1510.824 E(IMPR)=164.874 E(VDW )=1422.609 E(ELEC)=-18336.499 | | E(HARM)=0.000 E(CDIH)=0.875 E(NCS )=0.000 E(NOE )=50.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10820.993 E(kin)=2563.482 temperature=200.560 | | Etotal =-13384.475 grad(E)=21.691 E(BOND)=1114.171 E(ANGL)=700.398 | | E(DIHE)=1512.359 E(IMPR)=161.000 E(VDW )=1394.529 E(ELEC)=-18321.370 | | E(HARM)=0.000 E(CDIH)=1.149 E(NCS )=0.000 E(NOE )=53.289 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.000 E(kin)=20.573 temperature=1.610 | | Etotal =14.484 grad(E)=0.153 E(BOND)=34.757 E(ANGL)=16.039 | | E(DIHE)=4.303 E(IMPR)=7.096 E(VDW )=11.638 E(ELEC)=24.777 | | E(HARM)=0.000 E(CDIH)=0.955 E(NCS )=0.000 E(NOE )=4.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10701.438 E(kin)=2575.709 temperature=201.517 | | Etotal =-13277.147 grad(E)=21.974 E(BOND)=1125.443 E(ANGL)=709.502 | | E(DIHE)=1516.808 E(IMPR)=164.317 E(VDW )=1370.915 E(ELEC)=-18218.147 | | E(HARM)=0.000 E(CDIH)=1.236 E(NCS )=0.000 E(NOE )=52.780 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.344 E(kin)=26.147 temperature=2.046 | | Etotal =115.368 grad(E)=0.369 E(BOND)=37.134 E(ANGL)=20.832 | | E(DIHE)=6.988 E(IMPR)=7.598 E(VDW )=22.305 E(ELEC)=103.932 | | E(HARM)=0.000 E(CDIH)=0.855 E(NCS )=0.000 E(NOE )=5.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 524351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524899 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10823.727 E(kin)=2573.244 temperature=201.324 | | Etotal =-13396.972 grad(E)=21.643 E(BOND)=1131.069 E(ANGL)=698.102 | | E(DIHE)=1520.375 E(IMPR)=172.570 E(VDW )=1431.369 E(ELEC)=-18407.071 | | E(HARM)=0.000 E(CDIH)=0.794 E(NCS )=0.000 E(NOE )=55.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10812.521 E(kin)=2556.653 temperature=200.026 | | Etotal =-13369.173 grad(E)=21.673 E(BOND)=1106.526 E(ANGL)=704.723 | | E(DIHE)=1518.104 E(IMPR)=165.526 E(VDW )=1397.607 E(ELEC)=-18318.484 | | E(HARM)=0.000 E(CDIH)=1.532 E(NCS )=0.000 E(NOE )=55.292 | | 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 50 steps ----------------------- | E(kin)+E(total)=8.583 E(kin)=15.175 temperature=1.187 | | Etotal =16.649 grad(E)=0.155 E(BOND)=29.262 E(ANGL)=14.661 | | E(DIHE)=4.420 E(IMPR)=7.966 E(VDW )=17.702 E(ELEC)=39.617 | | E(HARM)=0.000 E(CDIH)=0.809 E(NCS )=0.000 E(NOE )=2.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10729.209 E(kin)=2570.945 temperature=201.144 | | Etotal =-13300.153 grad(E)=21.899 E(BOND)=1120.714 E(ANGL)=708.307 | | E(DIHE)=1517.132 E(IMPR)=164.619 E(VDW )=1377.588 E(ELEC)=-18243.231 | | E(HARM)=0.000 E(CDIH)=1.310 E(NCS )=0.000 E(NOE )=53.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=123.574 E(kin)=25.266 temperature=1.977 | | Etotal =107.887 grad(E)=0.354 E(BOND)=36.268 E(ANGL)=19.583 | | E(DIHE)=6.467 E(IMPR)=7.709 E(VDW )=24.188 E(ELEC)=101.889 | | E(HARM)=0.000 E(CDIH)=0.853 E(NCS )=0.000 E(NOE )=4.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 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: 532 atoms have been selected out of 4288 SELRPN: 532 atoms have been selected out of 4288 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: 532 atoms have been selected out of 4288 SELRPN: 532 atoms have been selected out of 4288 SELRPN: 532 atoms have been selected out of 4288 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 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: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 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: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 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 4288 SELRPN: 6 atoms have been selected out of 4288 SELRPN: 6 atoms have been selected out of 4288 SELRPN: 6 atoms have been selected out of 4288 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: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 62 atoms have been selected out of 4288 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 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= 12864 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 velocity [A/ps] : 0.00030 0.00632 -0.00076 ang. mom. [amu A/ps] : -17326.51416 52986.62582-165506.18154 kin. ener. [Kcal/mol] : 0.01039 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 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)=-11158.359 E(kin)=2219.961 temperature=173.684 | | Etotal =-13378.320 grad(E)=21.721 E(BOND)=1119.768 E(ANGL)=722.613 | | E(DIHE)=1520.375 E(IMPR)=178.011 E(VDW )=1431.369 E(ELEC)=-18407.071 | | E(HARM)=0.000 E(CDIH)=0.794 E(NCS )=0.000 E(NOE )=55.821 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 525850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526497 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11436.550 E(kin)=2261.300 temperature=176.918 | | Etotal =-13697.850 grad(E)=20.679 E(BOND)=1102.880 E(ANGL)=618.358 | | E(DIHE)=1516.827 E(IMPR)=145.870 E(VDW )=1429.433 E(ELEC)=-18571.813 | | E(HARM)=0.000 E(CDIH)=0.418 E(NCS )=0.000 E(NOE )=60.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11330.043 E(kin)=2271.288 temperature=177.700 | | Etotal =-13601.331 grad(E)=21.002 E(BOND)=1068.949 E(ANGL)=652.730 | | E(DIHE)=1516.804 E(IMPR)=154.567 E(VDW )=1389.963 E(ELEC)=-18439.718 | | E(HARM)=0.000 E(CDIH)=1.927 E(NCS )=0.000 E(NOE )=53.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=88.104 E(kin)=23.248 temperature=1.819 | | Etotal =75.330 grad(E)=0.236 E(BOND)=37.992 E(ANGL)=20.128 | | E(DIHE)=3.725 E(IMPR)=8.496 E(VDW )=21.993 E(ELEC)=58.413 | | E(HARM)=0.000 E(CDIH)=0.973 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 | ------------------------------------------------------------------------------- NBONDS: found 527475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528965 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11555.480 E(kin)=2237.778 temperature=175.078 | | Etotal =-13793.259 grad(E)=20.615 E(BOND)=1084.559 E(ANGL)=636.768 | | E(DIHE)=1521.621 E(IMPR)=158.684 E(VDW )=1524.850 E(ELEC)=-18767.057 | | E(HARM)=0.000 E(CDIH)=0.819 E(NCS )=0.000 E(NOE )=46.496 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11519.163 E(kin)=2251.153 temperature=176.124 | | Etotal =-13770.316 grad(E)=20.626 E(BOND)=1057.938 E(ANGL)=646.732 | | E(DIHE)=1518.145 E(IMPR)=148.541 E(VDW )=1450.940 E(ELEC)=-18645.049 | | E(HARM)=0.000 E(CDIH)=1.206 E(NCS )=0.000 E(NOE )=51.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.103 E(kin)=17.027 temperature=1.332 | | Etotal =34.996 grad(E)=0.240 E(BOND)=30.044 E(ANGL)=15.679 | | E(DIHE)=2.778 E(IMPR)=6.930 E(VDW )=34.400 E(ELEC)=63.080 | | E(HARM)=0.000 E(CDIH)=0.873 E(NCS )=0.000 E(NOE )=4.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11424.603 E(kin)=2261.220 temperature=176.912 | | Etotal =-13685.824 grad(E)=20.814 E(BOND)=1063.443 E(ANGL)=649.731 | | E(DIHE)=1517.474 E(IMPR)=151.554 E(VDW )=1420.452 E(ELEC)=-18542.383 | | E(HARM)=0.000 E(CDIH)=1.567 E(NCS )=0.000 E(NOE )=52.339 | | 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 100 steps ----------------------- | E(kin)+E(total)=116.734 E(kin)=22.728 temperature=1.778 | | Etotal =102.901 grad(E)=0.303 E(BOND)=34.689 E(ANGL)=18.289 | | E(DIHE)=3.353 E(IMPR)=8.318 E(VDW )=41.989 E(ELEC)=119.314 | | E(HARM)=0.000 E(CDIH)=0.992 E(NCS )=0.000 E(NOE )=3.822 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 529631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530378 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11573.274 E(kin)=2237.755 temperature=175.076 | | Etotal =-13811.028 grad(E)=20.261 E(BOND)=1105.882 E(ANGL)=616.325 | | E(DIHE)=1527.007 E(IMPR)=147.328 E(VDW )=1494.706 E(ELEC)=-18754.963 | | E(HARM)=0.000 E(CDIH)=1.133 E(NCS )=0.000 E(NOE )=51.553 | | 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)=-11554.478 E(kin)=2238.537 temperature=175.137 | | Etotal =-13793.016 grad(E)=20.560 E(BOND)=1057.477 E(ANGL)=637.138 | | E(DIHE)=1523.583 E(IMPR)=153.269 E(VDW )=1530.949 E(ELEC)=-18747.504 | | E(HARM)=0.000 E(CDIH)=1.266 E(NCS )=0.000 E(NOE )=50.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.741 E(kin)=18.739 temperature=1.466 | | Etotal =21.762 grad(E)=0.316 E(BOND)=29.685 E(ANGL)=14.594 | | E(DIHE)=5.112 E(IMPR)=5.685 E(VDW )=17.449 E(ELEC)=26.427 | | E(HARM)=0.000 E(CDIH)=0.536 E(NCS )=0.000 E(NOE )=2.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11467.895 E(kin)=2253.659 temperature=176.320 | | Etotal =-13721.554 grad(E)=20.730 E(BOND)=1061.454 E(ANGL)=645.533 | | E(DIHE)=1519.511 E(IMPR)=152.125 E(VDW )=1457.284 E(ELEC)=-18610.757 | | E(HARM)=0.000 E(CDIH)=1.467 E(NCS )=0.000 E(NOE )=51.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=113.422 E(kin)=23.995 temperature=1.877 | | Etotal =98.845 grad(E)=0.330 E(BOND)=33.225 E(ANGL)=18.144 | | E(DIHE)=4.950 E(IMPR)=7.586 E(VDW )=63.167 E(ELEC)=138.106 | | E(HARM)=0.000 E(CDIH)=0.879 E(NCS )=0.000 E(NOE )=3.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 531341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533043 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11559.660 E(kin)=2257.710 temperature=176.637 | | Etotal =-13817.370 grad(E)=20.265 E(BOND)=1095.345 E(ANGL)=630.540 | | E(DIHE)=1512.236 E(IMPR)=158.852 E(VDW )=1489.083 E(ELEC)=-18752.398 | | E(HARM)=0.000 E(CDIH)=1.350 E(NCS )=0.000 E(NOE )=47.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11549.803 E(kin)=2235.692 temperature=174.915 | | Etotal =-13785.496 grad(E)=20.520 E(BOND)=1058.856 E(ANGL)=630.460 | | E(DIHE)=1522.819 E(IMPR)=144.851 E(VDW )=1498.302 E(ELEC)=-18693.732 | | E(HARM)=0.000 E(CDIH)=1.323 E(NCS )=0.000 E(NOE )=51.626 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.199 E(kin)=15.985 temperature=1.251 | | Etotal =18.933 grad(E)=0.260 E(BOND)=33.655 E(ANGL)=14.145 | | E(DIHE)=4.147 E(IMPR)=5.954 E(VDW )=8.131 E(ELEC)=33.791 | | E(HARM)=0.000 E(CDIH)=0.712 E(NCS )=0.000 E(NOE )=2.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11488.372 E(kin)=2249.168 temperature=175.969 | | Etotal =-13737.540 grad(E)=20.677 E(BOND)=1060.805 E(ANGL)=641.765 | | E(DIHE)=1520.338 E(IMPR)=150.307 E(VDW )=1467.539 E(ELEC)=-18631.501 | | E(HARM)=0.000 E(CDIH)=1.431 E(NCS )=0.000 E(NOE )=51.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=104.611 E(kin)=23.584 temperature=1.845 | | Etotal =90.465 grad(E)=0.327 E(BOND)=33.352 E(ANGL)=18.426 | | E(DIHE)=4.973 E(IMPR)=7.870 E(VDW )=57.659 E(ELEC)=126.021 | | E(HARM)=0.000 E(CDIH)=0.843 E(NCS )=0.000 E(NOE )=3.393 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 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: 532 atoms have been selected out of 4288 SELRPN: 532 atoms have been selected out of 4288 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: 532 atoms have been selected out of 4288 SELRPN: 532 atoms have been selected out of 4288 SELRPN: 532 atoms have been selected out of 4288 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 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: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 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: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 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 4288 SELRPN: 6 atoms have been selected out of 4288 SELRPN: 6 atoms have been selected out of 4288 SELRPN: 6 atoms have been selected out of 4288 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: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 62 atoms have been selected out of 4288 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 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= 12864 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 velocity [A/ps] : 0.00469 -0.02573 0.00691 ang. mom. [amu A/ps] : -69168.39199-169403.86711 12410.51896 kin. ener. [Kcal/mol] : 0.18744 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 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)=-11869.217 E(kin)=1927.371 temperature=150.792 | | Etotal =-13796.588 grad(E)=20.368 E(BOND)=1088.880 E(ANGL)=652.377 | | E(DIHE)=1512.236 E(IMPR)=164.263 E(VDW )=1489.083 E(ELEC)=-18752.398 | | E(HARM)=0.000 E(CDIH)=1.350 E(NCS )=0.000 E(NOE )=47.622 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 533238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533117 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12224.560 E(kin)=1928.438 temperature=150.876 | | Etotal =-14152.999 grad(E)=19.092 E(BOND)=1032.009 E(ANGL)=556.694 | | E(DIHE)=1515.892 E(IMPR)=140.451 E(VDW )=1515.899 E(ELEC)=-18967.594 | | E(HARM)=0.000 E(CDIH)=1.431 E(NCS )=0.000 E(NOE )=52.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12072.977 E(kin)=1960.323 temperature=153.371 | | Etotal =-14033.300 grad(E)=19.484 E(BOND)=1008.305 E(ANGL)=595.065 | | E(DIHE)=1513.052 E(IMPR)=137.662 E(VDW )=1504.826 E(ELEC)=-18845.947 | | E(HARM)=0.000 E(CDIH)=1.481 E(NCS )=0.000 E(NOE )=52.256 | | 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)=111.005 E(kin)=21.449 temperature=1.678 | | Etotal =100.686 grad(E)=0.349 E(BOND)=29.335 E(ANGL)=29.072 | | E(DIHE)=3.594 E(IMPR)=6.515 E(VDW )=15.800 E(ELEC)=76.351 | | E(HARM)=0.000 E(CDIH)=0.804 E(NCS )=0.000 E(NOE )=3.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 532852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532935 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12293.325 E(kin)=1916.019 temperature=149.904 | | Etotal =-14209.345 grad(E)=19.288 E(BOND)=1016.376 E(ANGL)=568.715 | | E(DIHE)=1509.745 E(IMPR)=143.660 E(VDW )=1510.778 E(ELEC)=-19013.146 | | E(HARM)=0.000 E(CDIH)=0.913 E(NCS )=0.000 E(NOE )=53.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12274.688 E(kin)=1926.106 temperature=150.694 | | Etotal =-14200.794 grad(E)=18.967 E(BOND)=986.791 E(ANGL)=569.230 | | E(DIHE)=1511.695 E(IMPR)=136.721 E(VDW )=1511.263 E(ELEC)=-18971.294 | | E(HARM)=0.000 E(CDIH)=1.553 E(NCS )=0.000 E(NOE )=53.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.338 E(kin)=16.059 temperature=1.256 | | Etotal =19.842 grad(E)=0.234 E(BOND)=26.555 E(ANGL)=11.752 | | E(DIHE)=4.982 E(IMPR)=6.593 E(VDW )=13.772 E(ELEC)=29.456 | | E(HARM)=0.000 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=4.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12173.833 E(kin)=1943.214 temperature=152.032 | | Etotal =-14117.047 grad(E)=19.225 E(BOND)=997.548 E(ANGL)=582.148 | | E(DIHE)=1512.373 E(IMPR)=137.191 E(VDW )=1508.044 E(ELEC)=-18908.621 | | E(HARM)=0.000 E(CDIH)=1.517 E(NCS )=0.000 E(NOE )=52.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=128.607 E(kin)=25.528 temperature=1.997 | | Etotal =110.812 grad(E)=0.394 E(BOND)=29.976 E(ANGL)=25.661 | | E(DIHE)=4.397 E(IMPR)=6.571 E(VDW )=15.166 E(ELEC)=85.302 | | E(HARM)=0.000 E(CDIH)=0.728 E(NCS )=0.000 E(NOE )=4.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 533261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533391 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12327.345 E(kin)=1907.850 temperature=149.265 | | Etotal =-14235.194 grad(E)=18.826 E(BOND)=985.930 E(ANGL)=568.150 | | E(DIHE)=1510.144 E(IMPR)=132.055 E(VDW )=1496.540 E(ELEC)=-18984.478 | | E(HARM)=0.000 E(CDIH)=1.150 E(NCS )=0.000 E(NOE )=55.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12325.008 E(kin)=1920.845 temperature=150.282 | | Etotal =-14245.853 grad(E)=18.833 E(BOND)=981.212 E(ANGL)=562.649 | | E(DIHE)=1506.212 E(IMPR)=130.712 E(VDW )=1525.501 E(ELEC)=-19005.340 | | E(HARM)=0.000 E(CDIH)=0.945 E(NCS )=0.000 E(NOE )=52.255 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.682 E(kin)=16.794 temperature=1.314 | | Etotal =15.134 grad(E)=0.242 E(BOND)=24.922 E(ANGL)=11.198 | | E(DIHE)=3.870 E(IMPR)=6.797 E(VDW )=16.100 E(ELEC)=26.244 | | E(HARM)=0.000 E(CDIH)=0.409 E(NCS )=0.000 E(NOE )=3.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12224.224 E(kin)=1935.758 temperature=151.449 | | Etotal =-14159.982 grad(E)=19.095 E(BOND)=992.103 E(ANGL)=575.648 | | E(DIHE)=1510.319 E(IMPR)=135.032 E(VDW )=1513.863 E(ELEC)=-18940.860 | | E(HARM)=0.000 E(CDIH)=1.326 E(NCS )=0.000 E(NOE )=52.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=126.984 E(kin)=25.292 temperature=1.979 | | Etotal =109.313 grad(E)=0.396 E(BOND)=29.417 E(ANGL)=23.776 | | E(DIHE)=5.130 E(IMPR)=7.315 E(VDW )=17.535 E(ELEC)=84.613 | | E(HARM)=0.000 E(CDIH)=0.694 E(NCS )=0.000 E(NOE )=4.105 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 533646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533723 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12300.521 E(kin)=1936.114 temperature=151.477 | | Etotal =-14236.636 grad(E)=18.963 E(BOND)=1018.840 E(ANGL)=553.841 | | E(DIHE)=1513.862 E(IMPR)=138.566 E(VDW )=1521.735 E(ELEC)=-19041.824 | | E(HARM)=0.000 E(CDIH)=0.467 E(NCS )=0.000 E(NOE )=57.877 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12289.853 E(kin)=1914.688 temperature=149.800 | | Etotal =-14204.542 grad(E)=18.944 E(BOND)=984.209 E(ANGL)=566.443 | | E(DIHE)=1512.125 E(IMPR)=133.275 E(VDW )=1515.324 E(ELEC)=-18972.365 | | E(HARM)=0.000 E(CDIH)=0.951 E(NCS )=0.000 E(NOE )=55.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.031 E(kin)=15.754 temperature=1.233 | | Etotal =16.623 grad(E)=0.118 E(BOND)=26.151 E(ANGL)=8.677 | | E(DIHE)=6.261 E(IMPR)=6.010 E(VDW )=12.243 E(ELEC)=29.405 | | E(HARM)=0.000 E(CDIH)=0.435 E(NCS )=0.000 E(NOE )=3.580 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12240.632 E(kin)=1930.490 temperature=151.037 | | Etotal =-14171.122 grad(E)=19.057 E(BOND)=990.129 E(ANGL)=573.347 | | E(DIHE)=1510.771 E(IMPR)=134.593 E(VDW )=1514.228 E(ELEC)=-18948.736 | | E(HARM)=0.000 E(CDIH)=1.233 E(NCS )=0.000 E(NOE )=53.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=113.832 E(kin)=25.001 temperature=1.956 | | Etotal =96.971 grad(E)=0.354 E(BOND)=28.839 E(ANGL)=21.417 | | E(DIHE)=5.491 E(IMPR)=7.053 E(VDW )=16.385 E(ELEC)=75.972 | | E(HARM)=0.000 E(CDIH)=0.659 E(NCS )=0.000 E(NOE )=4.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 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: 532 atoms have been selected out of 4288 SELRPN: 532 atoms have been selected out of 4288 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: 532 atoms have been selected out of 4288 SELRPN: 532 atoms have been selected out of 4288 SELRPN: 532 atoms have been selected out of 4288 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 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: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 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: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 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 4288 SELRPN: 6 atoms have been selected out of 4288 SELRPN: 6 atoms have been selected out of 4288 SELRPN: 6 atoms have been selected out of 4288 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: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 62 atoms have been selected out of 4288 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 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= 12864 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 velocity [A/ps] : 0.00504 0.00639 0.02446 ang. mom. [amu A/ps] : 1012.23262 2083.36618 51943.28814 kin. ener. [Kcal/mol] : 0.17030 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 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)=-12637.053 E(kin)=1577.685 temperature=123.434 | | Etotal =-14214.738 grad(E)=19.088 E(BOND)=1018.840 E(ANGL)=572.859 | | E(DIHE)=1513.862 E(IMPR)=141.446 E(VDW )=1521.735 E(ELEC)=-19041.824 | | E(HARM)=0.000 E(CDIH)=0.467 E(NCS )=0.000 E(NOE )=57.877 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 533790 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12960.236 E(kin)=1633.870 temperature=127.830 | | Etotal =-14594.106 grad(E)=17.690 E(BOND)=933.495 E(ANGL)=497.668 | | E(DIHE)=1504.311 E(IMPR)=124.874 E(VDW )=1564.027 E(ELEC)=-19274.614 | | E(HARM)=0.000 E(CDIH)=1.632 E(NCS )=0.000 E(NOE )=54.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12819.115 E(kin)=1638.239 temperature=128.172 | | Etotal =-14457.354 grad(E)=18.071 E(BOND)=935.159 E(ANGL)=529.226 | | E(DIHE)=1511.670 E(IMPR)=123.247 E(VDW )=1533.839 E(ELEC)=-19147.540 | | E(HARM)=0.000 E(CDIH)=0.964 E(NCS )=0.000 E(NOE )=56.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.494 E(kin)=21.598 temperature=1.690 | | Etotal =97.466 grad(E)=0.320 E(BOND)=26.119 E(ANGL)=16.430 | | E(DIHE)=5.449 E(IMPR)=3.979 E(VDW )=14.077 E(ELEC)=73.584 | | E(HARM)=0.000 E(CDIH)=0.566 E(NCS )=0.000 E(NOE )=2.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 534030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534299 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13022.811 E(kin)=1597.518 temperature=124.986 | | Etotal =-14620.329 grad(E)=17.729 E(BOND)=937.990 E(ANGL)=515.601 | | E(DIHE)=1505.286 E(IMPR)=118.541 E(VDW )=1627.648 E(ELEC)=-19376.521 | | E(HARM)=0.000 E(CDIH)=0.898 E(NCS )=0.000 E(NOE )=50.227 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13008.254 E(kin)=1604.685 temperature=125.546 | | Etotal =-14612.939 grad(E)=17.568 E(BOND)=920.036 E(ANGL)=509.064 | | E(DIHE)=1501.830 E(IMPR)=119.384 E(VDW )=1597.049 E(ELEC)=-19316.515 | | E(HARM)=0.000 E(CDIH)=1.040 E(NCS )=0.000 E(NOE )=55.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.182 E(kin)=18.427 temperature=1.442 | | Etotal =19.514 grad(E)=0.237 E(BOND)=17.143 E(ANGL)=11.852 | | E(DIHE)=3.039 E(IMPR)=4.974 E(VDW )=24.622 E(ELEC)=37.534 | | E(HARM)=0.000 E(CDIH)=0.464 E(NCS )=0.000 E(NOE )=1.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12913.685 E(kin)=1621.462 temperature=126.859 | | Etotal =-14535.147 grad(E)=17.819 E(BOND)=927.598 E(ANGL)=519.145 | | E(DIHE)=1506.750 E(IMPR)=121.315 E(VDW )=1565.444 E(ELEC)=-19232.028 | | E(HARM)=0.000 E(CDIH)=1.002 E(NCS )=0.000 E(NOE )=55.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.556 E(kin)=26.162 temperature=2.047 | | Etotal =104.842 grad(E)=0.378 E(BOND)=23.350 E(ANGL)=17.517 | | E(DIHE)=6.608 E(IMPR)=4.901 E(VDW )=37.431 E(ELEC)=102.712 | | E(HARM)=0.000 E(CDIH)=0.519 E(NCS )=0.000 E(NOE )=2.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 534714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535197 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13067.571 E(kin)=1602.395 temperature=125.367 | | Etotal =-14669.965 grad(E)=17.366 E(BOND)=922.550 E(ANGL)=480.665 | | E(DIHE)=1517.660 E(IMPR)=121.300 E(VDW )=1602.461 E(ELEC)=-19372.201 | | E(HARM)=0.000 E(CDIH)=0.206 E(NCS )=0.000 E(NOE )=57.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13054.439 E(kin)=1603.021 temperature=125.416 | | Etotal =-14657.459 grad(E)=17.456 E(BOND)=911.820 E(ANGL)=502.748 | | E(DIHE)=1513.217 E(IMPR)=121.407 E(VDW )=1606.901 E(ELEC)=-19366.316 | | E(HARM)=0.000 E(CDIH)=0.908 E(NCS )=0.000 E(NOE )=51.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.668 E(kin)=14.472 temperature=1.132 | | Etotal =22.520 grad(E)=0.179 E(BOND)=18.501 E(ANGL)=10.997 | | E(DIHE)=4.360 E(IMPR)=3.563 E(VDW )=10.255 E(ELEC)=19.139 | | E(HARM)=0.000 E(CDIH)=0.423 E(NCS )=0.000 E(NOE )=4.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12960.603 E(kin)=1615.315 temperature=126.378 | | Etotal =-14575.918 grad(E)=17.698 E(BOND)=922.339 E(ANGL)=513.679 | | E(DIHE)=1508.905 E(IMPR)=121.346 E(VDW )=1579.263 E(ELEC)=-19276.790 | | E(HARM)=0.000 E(CDIH)=0.971 E(NCS )=0.000 E(NOE )=54.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=119.307 E(kin)=24.529 temperature=1.919 | | Etotal =104.027 grad(E)=0.368 E(BOND)=23.085 E(ANGL)=17.453 | | E(DIHE)=6.689 E(IMPR)=4.499 E(VDW )=36.757 E(ELEC)=105.654 | | E(HARM)=0.000 E(CDIH)=0.491 E(NCS )=0.000 E(NOE )=3.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 535818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536427 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13085.209 E(kin)=1607.867 temperature=125.795 | | Etotal =-14693.076 grad(E)=17.288 E(BOND)=930.854 E(ANGL)=491.748 | | E(DIHE)=1513.627 E(IMPR)=122.300 E(VDW )=1528.293 E(ELEC)=-19341.613 | | E(HARM)=0.000 E(CDIH)=1.251 E(NCS )=0.000 E(NOE )=60.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13077.151 E(kin)=1600.131 temperature=125.190 | | Etotal =-14677.282 grad(E)=17.391 E(BOND)=907.954 E(ANGL)=496.920 | | E(DIHE)=1511.274 E(IMPR)=117.317 E(VDW )=1538.827 E(ELEC)=-19303.733 | | E(HARM)=0.000 E(CDIH)=1.100 E(NCS )=0.000 E(NOE )=53.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.225 E(kin)=9.260 temperature=0.724 | | Etotal =9.989 grad(E)=0.155 E(BOND)=17.175 E(ANGL)=8.012 | | E(DIHE)=3.970 E(IMPR)=4.815 E(VDW )=27.808 E(ELEC)=33.188 | | E(HARM)=0.000 E(CDIH)=0.653 E(NCS )=0.000 E(NOE )=6.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12989.740 E(kin)=1611.519 temperature=126.081 | | Etotal =-14601.259 grad(E)=17.621 E(BOND)=918.743 E(ANGL)=509.489 | | E(DIHE)=1509.498 E(IMPR)=120.339 E(VDW )=1569.154 E(ELEC)=-19283.526 | | E(HARM)=0.000 E(CDIH)=1.003 E(NCS )=0.000 E(NOE )=54.042 | | 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 200 steps ----------------------- | E(kin)+E(total)=115.009 E(kin)=22.714 temperature=1.777 | | Etotal =100.337 grad(E)=0.354 E(BOND)=22.632 E(ANGL)=17.239 | | E(DIHE)=6.209 E(IMPR)=4.901 E(VDW )=38.900 E(ELEC)=93.720 | | E(HARM)=0.000 E(CDIH)=0.539 E(NCS )=0.000 E(NOE )=4.604 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 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: 532 atoms have been selected out of 4288 SELRPN: 532 atoms have been selected out of 4288 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: 532 atoms have been selected out of 4288 SELRPN: 532 atoms have been selected out of 4288 SELRPN: 532 atoms have been selected out of 4288 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 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: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 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: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 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 4288 SELRPN: 6 atoms have been selected out of 4288 SELRPN: 6 atoms have been selected out of 4288 SELRPN: 6 atoms have been selected out of 4288 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: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 62 atoms have been selected out of 4288 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 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= 12864 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 velocity [A/ps] : -0.01203 0.00055 0.01350 ang. mom. [amu A/ps] : -60500.84221 -15949.36634 -19148.81145 kin. ener. [Kcal/mol] : 0.08387 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 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)=-13431.857 E(kin)=1245.813 temperature=97.469 | | Etotal =-14677.669 grad(E)=17.379 E(BOND)=930.854 E(ANGL)=507.155 | | E(DIHE)=1513.627 E(IMPR)=122.300 E(VDW )=1528.293 E(ELEC)=-19341.613 | | E(HARM)=0.000 E(CDIH)=1.251 E(NCS )=0.000 E(NOE )=60.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 536888 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13700.457 E(kin)=1291.011 temperature=101.005 | | Etotal =-14991.469 grad(E)=15.885 E(BOND)=864.559 E(ANGL)=448.827 | | E(DIHE)=1513.120 E(IMPR)=107.089 E(VDW )=1556.774 E(ELEC)=-19539.764 | | E(HARM)=0.000 E(CDIH)=0.489 E(NCS )=0.000 E(NOE )=57.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13578.356 E(kin)=1311.540 temperature=102.611 | | Etotal =-14889.896 grad(E)=16.088 E(BOND)=851.243 E(ANGL)=455.120 | | E(DIHE)=1512.941 E(IMPR)=109.883 E(VDW )=1496.315 E(ELEC)=-19370.801 | | E(HARM)=0.000 E(CDIH)=1.169 E(NCS )=0.000 E(NOE )=54.234 | | 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)=87.340 E(kin)=16.459 temperature=1.288 | | Etotal =82.982 grad(E)=0.375 E(BOND)=25.428 E(ANGL)=18.907 | | E(DIHE)=2.806 E(IMPR)=4.969 E(VDW )=35.375 E(ELEC)=84.058 | | E(HARM)=0.000 E(CDIH)=0.530 E(NCS )=0.000 E(NOE )=4.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 537340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13763.315 E(kin)=1297.185 temperature=101.488 | | Etotal =-15060.500 grad(E)=15.533 E(BOND)=864.676 E(ANGL)=437.925 | | E(DIHE)=1508.253 E(IMPR)=108.363 E(VDW )=1703.216 E(ELEC)=-19731.635 | | E(HARM)=0.000 E(CDIH)=0.589 E(NCS )=0.000 E(NOE )=48.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13732.700 E(kin)=1285.938 temperature=100.608 | | Etotal =-15018.637 grad(E)=15.650 E(BOND)=841.676 E(ANGL)=441.038 | | E(DIHE)=1510.265 E(IMPR)=112.404 E(VDW )=1635.386 E(ELEC)=-19612.982 | | E(HARM)=0.000 E(CDIH)=0.835 E(NCS )=0.000 E(NOE )=52.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.115 E(kin)=11.797 temperature=0.923 | | Etotal =18.306 grad(E)=0.195 E(BOND)=23.105 E(ANGL)=9.953 | | E(DIHE)=3.547 E(IMPR)=4.438 E(VDW )=47.208 E(ELEC)=63.096 | | E(HARM)=0.000 E(CDIH)=0.355 E(NCS )=0.000 E(NOE )=4.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13655.528 E(kin)=1298.739 temperature=101.610 | | Etotal =-14954.266 grad(E)=15.869 E(BOND)=846.459 E(ANGL)=448.079 | | E(DIHE)=1511.603 E(IMPR)=111.144 E(VDW )=1565.851 E(ELEC)=-19491.892 | | E(HARM)=0.000 E(CDIH)=1.002 E(NCS )=0.000 E(NOE )=53.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=99.276 E(kin)=19.207 temperature=1.503 | | Etotal =88.058 grad(E)=0.371 E(BOND)=24.761 E(ANGL)=16.669 | | E(DIHE)=3.466 E(IMPR)=4.877 E(VDW )=81.087 E(ELEC)=142.078 | | E(HARM)=0.000 E(CDIH)=0.481 E(NCS )=0.000 E(NOE )=4.694 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 538539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539053 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13807.178 E(kin)=1276.208 temperature=99.847 | | Etotal =-15083.386 grad(E)=15.273 E(BOND)=851.330 E(ANGL)=428.735 | | E(DIHE)=1506.609 E(IMPR)=114.734 E(VDW )=1711.595 E(ELEC)=-19752.440 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=55.288 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13794.728 E(kin)=1282.760 temperature=100.360 | | Etotal =-15077.487 grad(E)=15.486 E(BOND)=845.075 E(ANGL)=431.326 | | E(DIHE)=1505.828 E(IMPR)=108.580 E(VDW )=1729.437 E(ELEC)=-19755.369 | | E(HARM)=0.000 E(CDIH)=0.948 E(NCS )=0.000 E(NOE )=56.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.831 E(kin)=9.075 temperature=0.710 | | Etotal =11.193 grad(E)=0.130 E(BOND)=21.926 E(ANGL)=9.595 | | E(DIHE)=2.712 E(IMPR)=3.955 E(VDW )=14.744 E(ELEC)=24.556 | | E(HARM)=0.000 E(CDIH)=0.375 E(NCS )=0.000 E(NOE )=5.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13701.928 E(kin)=1293.412 temperature=101.193 | | Etotal =-14995.340 grad(E)=15.741 E(BOND)=845.998 E(ANGL)=442.495 | | E(DIHE)=1509.678 E(IMPR)=110.289 E(VDW )=1620.379 E(ELEC)=-19579.717 | | E(HARM)=0.000 E(CDIH)=0.984 E(NCS )=0.000 E(NOE )=54.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=104.513 E(kin)=18.170 temperature=1.422 | | Etotal =92.657 grad(E)=0.360 E(BOND)=23.862 E(ANGL)=16.682 | | E(DIHE)=4.228 E(IMPR)=4.747 E(VDW )=101.993 E(ELEC)=170.544 | | E(HARM)=0.000 E(CDIH)=0.450 E(NCS )=0.000 E(NOE )=5.298 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 539814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540585 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13772.950 E(kin)=1272.198 temperature=99.533 | | Etotal =-15045.147 grad(E)=15.590 E(BOND)=875.998 E(ANGL)=432.529 | | E(DIHE)=1513.729 E(IMPR)=106.560 E(VDW )=1615.320 E(ELEC)=-19648.127 | | E(HARM)=0.000 E(CDIH)=1.470 E(NCS )=0.000 E(NOE )=57.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13783.473 E(kin)=1274.155 temperature=99.687 | | Etotal =-15057.628 grad(E)=15.534 E(BOND)=839.118 E(ANGL)=431.782 | | E(DIHE)=1509.316 E(IMPR)=108.940 E(VDW )=1648.325 E(ELEC)=-19652.706 | | E(HARM)=0.000 E(CDIH)=1.043 E(NCS )=0.000 E(NOE )=56.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.375 E(kin)=7.570 temperature=0.592 | | Etotal =8.298 grad(E)=0.080 E(BOND)=23.624 E(ANGL)=8.084 | | E(DIHE)=4.425 E(IMPR)=3.766 E(VDW )=23.589 E(ELEC)=35.947 | | E(HARM)=0.000 E(CDIH)=0.418 E(NCS )=0.000 E(NOE )=3.575 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13722.314 E(kin)=1288.598 temperature=100.817 | | Etotal =-15010.912 grad(E)=15.689 E(BOND)=844.278 E(ANGL)=439.817 | | E(DIHE)=1509.588 E(IMPR)=109.952 E(VDW )=1627.366 E(ELEC)=-19597.964 | | E(HARM)=0.000 E(CDIH)=0.999 E(NCS )=0.000 E(NOE )=55.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=97.245 E(kin)=18.206 temperature=1.424 | | Etotal =84.756 grad(E)=0.327 E(BOND)=23.988 E(ANGL)=15.703 | | E(DIHE)=4.281 E(IMPR)=4.559 E(VDW )=89.931 E(ELEC)=152.105 | | E(HARM)=0.000 E(CDIH)=0.443 E(NCS )=0.000 E(NOE )=5.000 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 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: 532 atoms have been selected out of 4288 SELRPN: 532 atoms have been selected out of 4288 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: 532 atoms have been selected out of 4288 SELRPN: 532 atoms have been selected out of 4288 SELRPN: 532 atoms have been selected out of 4288 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 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: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 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: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 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 4288 SELRPN: 6 atoms have been selected out of 4288 SELRPN: 6 atoms have been selected out of 4288 SELRPN: 6 atoms have been selected out of 4288 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: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 62 atoms have been selected out of 4288 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 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= 12864 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 velocity [A/ps] : -0.00151 0.01003 0.01461 ang. mom. [amu A/ps] : -2458.36106 66847.54089 37079.40460 kin. ener. [Kcal/mol] : 0.08108 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 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)=-14072.448 E(kin)=972.699 temperature=76.101 | | Etotal =-15045.147 grad(E)=15.590 E(BOND)=875.998 E(ANGL)=432.529 | | E(DIHE)=1513.729 E(IMPR)=106.560 E(VDW )=1615.320 E(ELEC)=-19648.127 | | E(HARM)=0.000 E(CDIH)=1.470 E(NCS )=0.000 E(NOE )=57.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 540255 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14428.432 E(kin)=972.009 temperature=76.047 | | Etotal =-15400.441 grad(E)=13.537 E(BOND)=801.742 E(ANGL)=380.342 | | E(DIHE)=1501.421 E(IMPR)=96.662 E(VDW )=1636.149 E(ELEC)=-19872.537 | | E(HARM)=0.000 E(CDIH)=0.877 E(NCS )=0.000 E(NOE )=54.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14295.338 E(kin)=1001.763 temperature=78.375 | | Etotal =-15297.101 grad(E)=13.982 E(BOND)=784.707 E(ANGL)=391.012 | | E(DIHE)=1507.585 E(IMPR)=97.729 E(VDW )=1601.933 E(ELEC)=-19737.114 | | E(HARM)=0.000 E(CDIH)=0.909 E(NCS )=0.000 E(NOE )=56.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.969 E(kin)=24.141 temperature=1.889 | | Etotal =89.026 grad(E)=0.439 E(BOND)=29.360 E(ANGL)=14.735 | | E(DIHE)=2.774 E(IMPR)=3.086 E(VDW )=11.480 E(ELEC)=70.102 | | E(HARM)=0.000 E(CDIH)=0.359 E(NCS )=0.000 E(NOE )=2.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 540130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540388 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14493.099 E(kin)=960.157 temperature=75.120 | | Etotal =-15453.256 grad(E)=13.235 E(BOND)=807.702 E(ANGL)=368.165 | | E(DIHE)=1511.964 E(IMPR)=91.408 E(VDW )=1723.167 E(ELEC)=-20005.882 | | E(HARM)=0.000 E(CDIH)=0.470 E(NCS )=0.000 E(NOE )=49.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14467.160 E(kin)=966.133 temperature=75.588 | | Etotal =-15433.293 grad(E)=13.405 E(BOND)=772.411 E(ANGL)=374.011 | | E(DIHE)=1505.821 E(IMPR)=98.047 E(VDW )=1717.093 E(ELEC)=-19955.758 | | E(HARM)=0.000 E(CDIH)=0.761 E(NCS )=0.000 E(NOE )=54.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.467 E(kin)=11.245 temperature=0.880 | | Etotal =18.033 grad(E)=0.179 E(BOND)=25.886 E(ANGL)=10.073 | | E(DIHE)=4.416 E(IMPR)=4.153 E(VDW )=36.926 E(ELEC)=54.629 | | E(HARM)=0.000 E(CDIH)=0.402 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14381.249 E(kin)=983.948 temperature=76.982 | | Etotal =-15365.197 grad(E)=13.693 E(BOND)=778.559 E(ANGL)=382.512 | | E(DIHE)=1506.703 E(IMPR)=97.888 E(VDW )=1659.513 E(ELEC)=-19846.436 | | E(HARM)=0.000 E(CDIH)=0.835 E(NCS )=0.000 E(NOE )=55.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=115.128 E(kin)=25.923 temperature=2.028 | | Etotal =93.608 grad(E)=0.442 E(BOND)=28.352 E(ANGL)=15.217 | | E(DIHE)=3.791 E(IMPR)=3.662 E(VDW )=63.743 E(ELEC)=126.097 | | E(HARM)=0.000 E(CDIH)=0.388 E(NCS )=0.000 E(NOE )=2.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 540712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541087 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14480.460 E(kin)=966.114 temperature=75.586 | | Etotal =-15446.574 grad(E)=13.249 E(BOND)=788.733 E(ANGL)=360.479 | | E(DIHE)=1512.856 E(IMPR)=95.537 E(VDW )=1723.891 E(ELEC)=-19984.234 | | E(HARM)=0.000 E(CDIH)=1.109 E(NCS )=0.000 E(NOE )=55.055 | | 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)=-14490.302 E(kin)=957.277 temperature=74.895 | | Etotal =-15447.579 grad(E)=13.327 E(BOND)=768.888 E(ANGL)=373.554 | | E(DIHE)=1512.060 E(IMPR)=94.940 E(VDW )=1725.055 E(ELEC)=-19975.677 | | E(HARM)=0.000 E(CDIH)=0.643 E(NCS )=0.000 E(NOE )=52.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.813 E(kin)=8.385 temperature=0.656 | | Etotal =9.083 grad(E)=0.115 E(BOND)=24.453 E(ANGL)=6.193 | | E(DIHE)=2.303 E(IMPR)=2.726 E(VDW )=9.756 E(ELEC)=24.828 | | E(HARM)=0.000 E(CDIH)=0.355 E(NCS )=0.000 E(NOE )=2.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14417.600 E(kin)=975.058 temperature=76.286 | | Etotal =-15392.658 grad(E)=13.571 E(BOND)=775.335 E(ANGL)=379.526 | | E(DIHE)=1508.489 E(IMPR)=96.905 E(VDW )=1681.360 E(ELEC)=-19889.516 | | E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=54.472 | | 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 150 steps ----------------------- | E(kin)+E(total)=107.163 E(kin)=25.090 temperature=1.963 | | Etotal =85.891 grad(E)=0.406 E(BOND)=27.496 E(ANGL)=13.601 | | E(DIHE)=4.210 E(IMPR)=3.654 E(VDW )=60.787 E(ELEC)=120.490 | | E(HARM)=0.000 E(CDIH)=0.388 E(NCS )=0.000 E(NOE )=2.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 541910 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14470.612 E(kin)=957.024 temperature=74.875 | | Etotal =-15427.636 grad(E)=13.583 E(BOND)=801.513 E(ANGL)=374.043 | | E(DIHE)=1508.639 E(IMPR)=103.811 E(VDW )=1702.954 E(ELEC)=-19971.435 | | E(HARM)=0.000 E(CDIH)=1.169 E(NCS )=0.000 E(NOE )=51.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14473.556 E(kin)=957.433 temperature=74.907 | | Etotal =-15430.988 grad(E)=13.391 E(BOND)=771.340 E(ANGL)=372.678 | | E(DIHE)=1507.594 E(IMPR)=94.386 E(VDW )=1706.070 E(ELEC)=-19938.593 | | E(HARM)=0.000 E(CDIH)=0.972 E(NCS )=0.000 E(NOE )=54.566 | | 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)=3.129 E(kin)=5.023 temperature=0.393 | | Etotal =5.145 grad(E)=0.113 E(BOND)=25.371 E(ANGL)=8.722 | | E(DIHE)=4.027 E(IMPR)=4.059 E(VDW )=13.785 E(ELEC)=26.790 | | E(HARM)=0.000 E(CDIH)=0.392 E(NCS )=0.000 E(NOE )=2.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14431.589 E(kin)=970.651 temperature=75.941 | | Etotal =-15402.240 grad(E)=13.526 E(BOND)=774.336 E(ANGL)=377.814 | | E(DIHE)=1508.265 E(IMPR)=96.275 E(VDW )=1687.538 E(ELEC)=-19901.786 | | E(HARM)=0.000 E(CDIH)=0.821 E(NCS )=0.000 E(NOE )=54.495 | | 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 200 steps ----------------------- | E(kin)+E(total)=95.930 E(kin)=23.167 temperature=1.813 | | Etotal =76.257 grad(E)=0.364 E(BOND)=27.035 E(ANGL)=12.905 | | E(DIHE)=4.183 E(IMPR)=3.914 E(VDW )=54.160 E(ELEC)=107.328 | | E(HARM)=0.000 E(CDIH)=0.399 E(NCS )=0.000 E(NOE )=2.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 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: 532 atoms have been selected out of 4288 SELRPN: 532 atoms have been selected out of 4288 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: 532 atoms have been selected out of 4288 SELRPN: 532 atoms have been selected out of 4288 SELRPN: 532 atoms have been selected out of 4288 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 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: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 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: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 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 4288 SELRPN: 6 atoms have been selected out of 4288 SELRPN: 6 atoms have been selected out of 4288 SELRPN: 6 atoms have been selected out of 4288 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: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 62 atoms have been selected out of 4288 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 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= 12864 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 velocity [A/ps] : 0.00048 0.00873 -0.01017 ang. mom. [amu A/ps] : -42630.56946 19903.47993 11572.37579 kin. ener. [Kcal/mol] : 0.04612 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 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)=-14783.222 E(kin)=644.414 temperature=50.417 | | Etotal =-15427.636 grad(E)=13.583 E(BOND)=801.513 E(ANGL)=374.043 | | E(DIHE)=1508.639 E(IMPR)=103.811 E(VDW )=1702.954 E(ELEC)=-19971.435 | | E(HARM)=0.000 E(CDIH)=1.169 E(NCS )=0.000 E(NOE )=51.670 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 542462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15142.268 E(kin)=656.883 temperature=51.393 | | Etotal =-15799.151 grad(E)=11.012 E(BOND)=724.154 E(ANGL)=308.273 | | E(DIHE)=1501.931 E(IMPR)=83.537 E(VDW )=1741.387 E(ELEC)=-20211.830 | | E(HARM)=0.000 E(CDIH)=0.571 E(NCS )=0.000 E(NOE )=52.827 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15005.174 E(kin)=682.847 temperature=53.424 | | Etotal =-15688.021 grad(E)=11.694 E(BOND)=715.405 E(ANGL)=332.163 | | E(DIHE)=1503.098 E(IMPR)=86.120 E(VDW )=1704.514 E(ELEC)=-20082.890 | | E(HARM)=0.000 E(CDIH)=0.851 E(NCS )=0.000 E(NOE )=52.719 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.377 E(kin)=23.018 temperature=1.801 | | Etotal =93.448 grad(E)=0.518 E(BOND)=24.412 E(ANGL)=16.749 | | E(DIHE)=1.658 E(IMPR)=4.050 E(VDW )=19.771 E(ELEC)=82.400 | | E(HARM)=0.000 E(CDIH)=0.512 E(NCS )=0.000 E(NOE )=1.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 542956 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15194.034 E(kin)=646.570 temperature=50.586 | | Etotal =-15840.604 grad(E)=10.785 E(BOND)=730.068 E(ANGL)=305.935 | | E(DIHE)=1503.258 E(IMPR)=78.330 E(VDW )=1787.620 E(ELEC)=-20299.275 | | E(HARM)=0.000 E(CDIH)=0.454 E(NCS )=0.000 E(NOE )=53.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15171.440 E(kin)=645.148 temperature=50.475 | | Etotal =-15816.588 grad(E)=11.021 E(BOND)=701.714 E(ANGL)=315.358 | | E(DIHE)=1502.478 E(IMPR)=82.404 E(VDW )=1776.499 E(ELEC)=-20247.821 | | E(HARM)=0.000 E(CDIH)=0.613 E(NCS )=0.000 E(NOE )=52.166 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.950 E(kin)=8.895 temperature=0.696 | | Etotal =15.668 grad(E)=0.225 E(BOND)=18.692 E(ANGL)=6.678 | | E(DIHE)=1.645 E(IMPR)=2.999 E(VDW )=15.640 E(ELEC)=32.184 | | E(HARM)=0.000 E(CDIH)=0.198 E(NCS )=0.000 E(NOE )=2.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15088.307 E(kin)=663.998 temperature=51.949 | | Etotal =-15752.305 grad(E)=11.358 E(BOND)=708.559 E(ANGL)=323.761 | | E(DIHE)=1502.788 E(IMPR)=84.262 E(VDW )=1740.506 E(ELEC)=-20165.356 | | E(HARM)=0.000 E(CDIH)=0.732 E(NCS )=0.000 E(NOE )=52.443 | | 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 100 steps ----------------------- | E(kin)+E(total)=114.455 E(kin)=25.686 temperature=2.010 | | Etotal =92.852 grad(E)=0.522 E(BOND)=22.793 E(ANGL)=15.270 | | E(DIHE)=1.680 E(IMPR)=4.019 E(VDW )=40.165 E(ELEC)=103.505 | | E(HARM)=0.000 E(CDIH)=0.406 E(NCS )=0.000 E(NOE )=2.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 543548 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15183.273 E(kin)=638.729 temperature=49.973 | | Etotal =-15822.003 grad(E)=10.840 E(BOND)=721.340 E(ANGL)=312.298 | | E(DIHE)=1500.958 E(IMPR)=85.832 E(VDW )=1790.965 E(ELEC)=-20287.546 | | E(HARM)=0.000 E(CDIH)=0.987 E(NCS )=0.000 E(NOE )=53.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15192.375 E(kin)=637.574 temperature=49.882 | | Etotal =-15829.949 grad(E)=10.931 E(BOND)=699.572 E(ANGL)=314.506 | | E(DIHE)=1499.426 E(IMPR)=82.985 E(VDW )=1797.324 E(ELEC)=-20276.081 | | E(HARM)=0.000 E(CDIH)=0.662 E(NCS )=0.000 E(NOE )=51.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.244 E(kin)=7.771 temperature=0.608 | | Etotal =9.031 grad(E)=0.149 E(BOND)=20.199 E(ANGL)=5.905 | | E(DIHE)=1.866 E(IMPR)=2.190 E(VDW )=14.091 E(ELEC)=25.367 | | E(HARM)=0.000 E(CDIH)=0.265 E(NCS )=0.000 E(NOE )=2.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15122.996 E(kin)=655.190 temperature=51.260 | | Etotal =-15778.186 grad(E)=11.216 E(BOND)=705.564 E(ANGL)=320.676 | | E(DIHE)=1501.667 E(IMPR)=83.836 E(VDW )=1759.446 E(ELEC)=-20202.264 | | E(HARM)=0.000 E(CDIH)=0.709 E(NCS )=0.000 E(NOE )=52.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=105.574 E(kin)=24.802 temperature=1.940 | | Etotal =84.347 grad(E)=0.479 E(BOND)=22.367 E(ANGL)=13.642 | | E(DIHE)=2.357 E(IMPR)=3.568 E(VDW )=43.117 E(ELEC)=100.405 | | E(HARM)=0.000 E(CDIH)=0.367 E(NCS )=0.000 E(NOE )=2.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 545043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545854 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15169.688 E(kin)=638.085 temperature=49.922 | | Etotal =-15807.773 grad(E)=11.239 E(BOND)=723.401 E(ANGL)=319.166 | | E(DIHE)=1503.374 E(IMPR)=81.061 E(VDW )=1776.905 E(ELEC)=-20266.772 | | E(HARM)=0.000 E(CDIH)=1.195 E(NCS )=0.000 E(NOE )=53.897 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15170.163 E(kin)=637.669 temperature=49.890 | | Etotal =-15807.832 grad(E)=11.029 E(BOND)=702.799 E(ANGL)=318.349 | | E(DIHE)=1503.233 E(IMPR)=79.669 E(VDW )=1781.447 E(ELEC)=-20245.422 | | E(HARM)=0.000 E(CDIH)=0.948 E(NCS )=0.000 E(NOE )=51.147 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.908 E(kin)=6.051 temperature=0.473 | | Etotal =6.031 grad(E)=0.109 E(BOND)=19.224 E(ANGL)=5.280 | | E(DIHE)=1.814 E(IMPR)=2.892 E(VDW )=12.086 E(ELEC)=22.593 | | E(HARM)=0.000 E(CDIH)=0.419 E(NCS )=0.000 E(NOE )=2.861 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15134.788 E(kin)=650.810 temperature=50.918 | | Etotal =-15785.598 grad(E)=11.169 E(BOND)=704.872 E(ANGL)=320.094 | | E(DIHE)=1502.059 E(IMPR)=82.794 E(VDW )=1764.946 E(ELEC)=-20213.054 | | E(HARM)=0.000 E(CDIH)=0.768 E(NCS )=0.000 E(NOE )=51.922 | | 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)=93.716 E(kin)=22.980 temperature=1.798 | | Etotal =74.228 grad(E)=0.426 E(BOND)=21.657 E(ANGL)=12.147 | | E(DIHE)=2.334 E(IMPR)=3.859 E(VDW )=39.007 E(ELEC)=89.653 | | E(HARM)=0.000 E(CDIH)=0.394 E(NCS )=0.000 E(NOE )=2.632 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 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: 532 atoms have been selected out of 4288 SELRPN: 532 atoms have been selected out of 4288 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: 532 atoms have been selected out of 4288 SELRPN: 532 atoms have been selected out of 4288 SELRPN: 532 atoms have been selected out of 4288 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 SELRPN: 4288 atoms have been selected out of 4288 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: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 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: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 SELRPN: 2 atoms have been selected out of 4288 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 4288 SELRPN: 6 atoms have been selected out of 4288 SELRPN: 6 atoms have been selected out of 4288 SELRPN: 6 atoms have been selected out of 4288 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: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 SELRPN: 1 atoms have been selected out of 4288 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 62 atoms have been selected out of 4288 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 SELRPN: 67 atoms have been selected out of 4288 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4288 atoms have been selected out of 4288 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= 12864 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 velocity [A/ps] : 0.00578 -0.00660 -0.00020 ang. mom. [amu A/ps] : 11284.73234 -19856.50101 18660.55244 kin. ener. [Kcal/mol] : 0.01972 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 35.66121 -14.90497 -8.11107 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)=-15497.005 E(kin)=310.769 temperature=24.314 | | Etotal =-15807.773 grad(E)=11.239 E(BOND)=723.401 E(ANGL)=319.166 | | E(DIHE)=1503.374 E(IMPR)=81.061 E(VDW )=1776.905 E(ELEC)=-20266.772 | | E(HARM)=0.000 E(CDIH)=1.195 E(NCS )=0.000 E(NOE )=53.897 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15817.937 E(kin)=336.695 temperature=26.342 | | Etotal =-16154.632 grad(E)=7.798 E(BOND)=649.768 E(ANGL)=258.330 | | E(DIHE)=1502.060 E(IMPR)=70.808 E(VDW )=1804.746 E(ELEC)=-20488.831 | | E(HARM)=0.000 E(CDIH)=0.599 E(NCS )=0.000 E(NOE )=47.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15702.132 E(kin)=358.992 temperature=28.087 | | Etotal =-16061.124 grad(E)=8.521 E(BOND)=640.513 E(ANGL)=268.992 | | E(DIHE)=1503.681 E(IMPR)=70.525 E(VDW )=1764.071 E(ELEC)=-20360.265 | | E(HARM)=0.000 E(CDIH)=0.718 E(NCS )=0.000 E(NOE )=50.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=98.615 E(kin)=24.056 temperature=1.882 | | Etotal =81.170 grad(E)=0.727 E(BOND)=20.157 E(ANGL)=13.268 | | E(DIHE)=1.722 E(IMPR)=2.117 E(VDW )=17.113 E(ELEC)=70.581 | | E(HARM)=0.000 E(CDIH)=0.194 E(NCS )=0.000 E(NOE )=2.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 545872 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15870.410 E(kin)=323.447 temperature=25.306 | | Etotal =-16193.857 grad(E)=7.411 E(BOND)=654.725 E(ANGL)=243.618 | | E(DIHE)=1498.732 E(IMPR)=69.676 E(VDW )=1865.160 E(ELEC)=-20576.510 | | E(HARM)=0.000 E(CDIH)=0.439 E(NCS )=0.000 E(NOE )=50.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15848.547 E(kin)=325.572 temperature=25.472 | | Etotal =-16174.119 grad(E)=7.715 E(BOND)=630.967 E(ANGL)=254.553 | | E(DIHE)=1498.013 E(IMPR)=69.264 E(VDW )=1849.958 E(ELEC)=-20528.332 | | E(HARM)=0.000 E(CDIH)=0.629 E(NCS )=0.000 E(NOE )=50.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.650 E(kin)=7.785 temperature=0.609 | | Etotal =14.334 grad(E)=0.305 E(BOND)=16.845 E(ANGL)=6.739 | | E(DIHE)=1.407 E(IMPR)=1.799 E(VDW )=18.049 E(ELEC)=30.858 | | E(HARM)=0.000 E(CDIH)=0.142 E(NCS )=0.000 E(NOE )=1.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15775.339 E(kin)=342.282 temperature=26.779 | | Etotal =-16117.621 grad(E)=8.118 E(BOND)=635.740 E(ANGL)=261.773 | | E(DIHE)=1500.847 E(IMPR)=69.895 E(VDW )=1807.015 E(ELEC)=-20444.299 | | E(HARM)=0.000 E(CDIH)=0.673 E(NCS )=0.000 E(NOE )=50.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=101.563 E(kin)=24.472 temperature=1.915 | | Etotal =81.173 grad(E)=0.688 E(BOND)=19.178 E(ANGL)=12.761 | | E(DIHE)=3.241 E(IMPR)=2.063 E(VDW )=46.405 E(ELEC)=100.143 | | E(HARM)=0.000 E(CDIH)=0.176 E(NCS )=0.000 E(NOE )=1.935 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 546279 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15864.012 E(kin)=323.903 temperature=25.341 | | Etotal =-16187.915 grad(E)=7.530 E(BOND)=644.095 E(ANGL)=250.158 | | E(DIHE)=1498.400 E(IMPR)=67.372 E(VDW )=1846.930 E(ELEC)=-20548.947 | | E(HARM)=0.000 E(CDIH)=0.772 E(NCS )=0.000 E(NOE )=53.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15870.802 E(kin)=318.850 temperature=24.946 | | Etotal =-16189.652 grad(E)=7.592 E(BOND)=629.146 E(ANGL)=252.385 | | E(DIHE)=1499.196 E(IMPR)=69.181 E(VDW )=1855.403 E(ELEC)=-20546.978 | | E(HARM)=0.000 E(CDIH)=0.662 E(NCS )=0.000 E(NOE )=51.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.640 E(kin)=4.683 temperature=0.366 | | Etotal =5.607 grad(E)=0.141 E(BOND)=15.732 E(ANGL)=3.049 | | E(DIHE)=0.948 E(IMPR)=2.172 E(VDW )=7.295 E(ELEC)=16.973 | | E(HARM)=0.000 E(CDIH)=0.191 E(NCS )=0.000 E(NOE )=2.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15807.160 E(kin)=334.471 temperature=26.168 | | Etotal =-16141.631 grad(E)=7.943 E(BOND)=633.542 E(ANGL)=258.643 | | E(DIHE)=1500.297 E(IMPR)=69.657 E(VDW )=1823.144 E(ELEC)=-20478.525 | | E(HARM)=0.000 E(CDIH)=0.669 E(NCS )=0.000 E(NOE )=50.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=94.362 E(kin)=22.991 temperature=1.799 | | Etotal =74.539 grad(E)=0.619 E(BOND)=18.367 E(ANGL)=11.456 | | E(DIHE)=2.812 E(IMPR)=2.127 E(VDW )=44.426 E(ELEC)=95.523 | | E(HARM)=0.000 E(CDIH)=0.181 E(NCS )=0.000 E(NOE )=2.133 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 546532 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15835.426 E(kin)=312.670 temperature=24.462 | | Etotal =-16148.096 grad(E)=8.078 E(BOND)=645.830 E(ANGL)=255.777 | | E(DIHE)=1505.072 E(IMPR)=74.256 E(VDW )=1808.627 E(ELEC)=-20487.782 | | E(HARM)=0.000 E(CDIH)=0.737 E(NCS )=0.000 E(NOE )=49.388 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15851.643 E(kin)=315.985 temperature=24.722 | | Etotal =-16167.628 grad(E)=7.704 E(BOND)=629.527 E(ANGL)=254.994 | | E(DIHE)=1501.798 E(IMPR)=70.915 E(VDW )=1817.299 E(ELEC)=-20492.412 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=49.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.793 E(kin)=2.863 temperature=0.224 | | Etotal =9.714 grad(E)=0.126 E(BOND)=15.647 E(ANGL)=3.990 | | E(DIHE)=1.454 E(IMPR)=1.507 E(VDW )=15.103 E(ELEC)=24.155 | | E(HARM)=0.000 E(CDIH)=0.172 E(NCS )=0.000 E(NOE )=1.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15818.281 E(kin)=329.850 temperature=25.807 | | Etotal =-16148.131 grad(E)=7.883 E(BOND)=632.538 E(ANGL)=257.731 | | E(DIHE)=1500.672 E(IMPR)=69.971 E(VDW )=1821.683 E(ELEC)=-20481.997 | | E(HARM)=0.000 E(CDIH)=0.638 E(NCS )=0.000 E(NOE )=50.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=84.074 E(kin)=21.507 temperature=1.683 | | Etotal =65.707 grad(E)=0.550 E(BOND)=17.812 E(ANGL)=10.243 | | E(DIHE)=2.623 E(IMPR)=2.063 E(VDW )=39.290 E(ELEC)=83.818 | | E(HARM)=0.000 E(CDIH)=0.187 E(NCS )=0.000 E(NOE )=2.066 | | E(COUP)=0.000 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] : 35.66121 -14.90497 -8.11107 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= 12864 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16148.096 grad(E)=8.078 E(BOND)=645.830 E(ANGL)=255.777 | | E(DIHE)=1505.072 E(IMPR)=74.256 E(VDW )=1808.627 E(ELEC)=-20487.782 | | E(HARM)=0.000 E(CDIH)=0.737 E(NCS )=0.000 E(NOE )=49.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16156.005 grad(E)=7.744 E(BOND)=642.212 E(ANGL)=252.163 | | E(DIHE)=1504.991 E(IMPR)=73.655 E(VDW )=1808.508 E(ELEC)=-20487.653 | | E(HARM)=0.000 E(CDIH)=0.735 E(NCS )=0.000 E(NOE )=49.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16212.078 grad(E)=5.059 E(BOND)=614.929 E(ANGL)=227.366 | | E(DIHE)=1504.319 E(IMPR)=70.152 E(VDW )=1807.552 E(ELEC)=-20486.490 | | E(HARM)=0.000 E(CDIH)=0.746 E(NCS )=0.000 E(NOE )=49.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-16245.239 grad(E)=4.384 E(BOND)=591.307 E(ANGL)=216.469 | | E(DIHE)=1503.485 E(IMPR)=71.531 E(VDW )=1806.493 E(ELEC)=-20484.665 | | E(HARM)=0.000 E(CDIH)=0.835 E(NCS )=0.000 E(NOE )=49.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-16260.575 grad(E)=6.397 E(BOND)=571.294 E(ANGL)=213.794 | | E(DIHE)=1503.008 E(IMPR)=79.599 E(VDW )=1804.156 E(ELEC)=-20482.244 | | E(HARM)=0.000 E(CDIH)=0.708 E(NCS )=0.000 E(NOE )=49.111 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-16264.782 grad(E)=4.145 E(BOND)=576.044 E(ANGL)=214.254 | | E(DIHE)=1503.134 E(IMPR)=70.026 E(VDW )=1804.861 E(ELEC)=-20483.012 | | E(HARM)=0.000 E(CDIH)=0.741 E(NCS )=0.000 E(NOE )=49.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-16288.044 grad(E)=2.108 E(BOND)=563.350 E(ANGL)=209.874 | | E(DIHE)=1502.567 E(IMPR)=65.410 E(VDW )=1802.588 E(ELEC)=-20481.465 | | E(HARM)=0.000 E(CDIH)=0.658 E(NCS )=0.000 E(NOE )=48.973 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-16290.917 grad(E)=2.393 E(BOND)=561.326 E(ANGL)=209.271 | | E(DIHE)=1502.320 E(IMPR)=65.786 E(VDW )=1801.557 E(ELEC)=-20480.701 | | E(HARM)=0.000 E(CDIH)=0.639 E(NCS )=0.000 E(NOE )=48.884 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-16300.064 grad(E)=2.376 E(BOND)=556.547 E(ANGL)=208.259 | | E(DIHE)=1502.042 E(IMPR)=65.165 E(VDW )=1799.866 E(ELEC)=-20481.531 | | E(HARM)=0.000 E(CDIH)=0.718 E(NCS )=0.000 E(NOE )=48.870 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-16300.087 grad(E)=2.498 E(BOND)=556.383 E(ANGL)=208.260 | | E(DIHE)=1502.033 E(IMPR)=65.437 E(VDW )=1799.781 E(ELEC)=-20481.574 | | E(HARM)=0.000 E(CDIH)=0.724 E(NCS )=0.000 E(NOE )=48.869 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-16311.340 grad(E)=2.163 E(BOND)=551.516 E(ANGL)=207.610 | | E(DIHE)=1502.072 E(IMPR)=63.691 E(VDW )=1797.431 E(ELEC)=-20483.447 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=48.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-16311.950 grad(E)=2.701 E(BOND)=550.871 E(ANGL)=207.779 | | E(DIHE)=1502.092 E(IMPR)=64.649 E(VDW )=1796.789 E(ELEC)=-20483.994 | | E(HARM)=0.000 E(CDIH)=0.883 E(NCS )=0.000 E(NOE )=48.981 | | 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= 13 ------ stepsize= 0.0003 ----------------------- | Etotal =-16325.353 grad(E)=1.932 E(BOND)=547.685 E(ANGL)=206.980 | | E(DIHE)=1501.862 E(IMPR)=61.830 E(VDW )=1793.619 E(ELEC)=-20487.201 | | E(HARM)=0.000 E(CDIH)=0.702 E(NCS )=0.000 E(NOE )=49.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-16325.585 grad(E)=2.185 E(BOND)=547.723 E(ANGL)=207.165 | | E(DIHE)=1501.857 E(IMPR)=62.264 E(VDW )=1793.196 E(ELEC)=-20487.677 | | E(HARM)=0.000 E(CDIH)=0.681 E(NCS )=0.000 E(NOE )=49.206 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-16336.451 grad(E)=2.184 E(BOND)=546.742 E(ANGL)=205.973 | | E(DIHE)=1501.771 E(IMPR)=61.667 E(VDW )=1790.579 E(ELEC)=-20493.086 | | E(HARM)=0.000 E(CDIH)=0.567 E(NCS )=0.000 E(NOE )=49.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-16336.996 grad(E)=2.725 E(BOND)=547.203 E(ANGL)=206.050 | | E(DIHE)=1501.797 E(IMPR)=62.679 E(VDW )=1789.930 E(ELEC)=-20494.587 | | E(HARM)=0.000 E(CDIH)=0.551 E(NCS )=0.000 E(NOE )=49.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-16348.117 grad(E)=3.185 E(BOND)=549.667 E(ANGL)=205.112 | | E(DIHE)=1501.784 E(IMPR)=63.520 E(VDW )=1786.546 E(ELEC)=-20504.918 | | E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=49.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-16348.124 grad(E)=3.105 E(BOND)=549.556 E(ANGL)=205.100 | | E(DIHE)=1501.783 E(IMPR)=63.314 E(VDW )=1786.620 E(ELEC)=-20504.662 | | E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=49.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-16361.172 grad(E)=2.019 E(BOND)=553.491 E(ANGL)=205.330 | | E(DIHE)=1501.136 E(IMPR)=61.671 E(VDW )=1783.794 E(ELEC)=-20517.069 | | E(HARM)=0.000 E(CDIH)=0.613 E(NCS )=0.000 E(NOE )=49.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-16361.570 grad(E)=2.351 E(BOND)=554.904 E(ANGL)=205.759 | | E(DIHE)=1501.041 E(IMPR)=62.486 E(VDW )=1783.320 E(ELEC)=-20519.637 | | E(HARM)=0.000 E(CDIH)=0.635 E(NCS )=0.000 E(NOE )=49.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-16371.908 grad(E)=1.409 E(BOND)=557.784 E(ANGL)=204.861 | | E(DIHE)=1500.966 E(IMPR)=60.743 E(VDW )=1782.236 E(ELEC)=-20529.075 | | E(HARM)=0.000 E(CDIH)=0.561 E(NCS )=0.000 E(NOE )=50.016 | | 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= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-16373.273 grad(E)=1.758 E(BOND)=560.943 E(ANGL)=205.015 | | E(DIHE)=1500.997 E(IMPR)=61.252 E(VDW )=1781.865 E(ELEC)=-20533.954 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=50.073 | | 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= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-16379.072 grad(E)=1.888 E(BOND)=562.388 E(ANGL)=203.487 | | E(DIHE)=1501.069 E(IMPR)=61.321 E(VDW )=1781.223 E(ELEC)=-20539.017 | | E(HARM)=0.000 E(CDIH)=0.472 E(NCS )=0.000 E(NOE )=49.984 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-16379.148 grad(E)=1.686 E(BOND)=562.038 E(ANGL)=203.524 | | E(DIHE)=1501.058 E(IMPR)=60.996 E(VDW )=1781.270 E(ELEC)=-20538.502 | | E(HARM)=0.000 E(CDIH)=0.477 E(NCS )=0.000 E(NOE )=49.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-16383.943 grad(E)=2.173 E(BOND)=561.125 E(ANGL)=202.581 | | E(DIHE)=1501.281 E(IMPR)=61.422 E(VDW )=1780.816 E(ELEC)=-20541.392 | | E(HARM)=0.000 E(CDIH)=0.478 E(NCS )=0.000 E(NOE )=49.747 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-16384.005 grad(E)=1.945 E(BOND)=561.109 E(ANGL)=202.616 | | E(DIHE)=1501.256 E(IMPR)=61.018 E(VDW )=1780.848 E(ELEC)=-20541.100 | | E(HARM)=0.000 E(CDIH)=0.477 E(NCS )=0.000 E(NOE )=49.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-16390.651 grad(E)=1.441 E(BOND)=559.112 E(ANGL)=202.218 | | E(DIHE)=1501.002 E(IMPR)=60.344 E(VDW )=1780.821 E(ELEC)=-20544.094 | | E(HARM)=0.000 E(CDIH)=0.495 E(NCS )=0.000 E(NOE )=49.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-16391.691 grad(E)=1.977 E(BOND)=558.701 E(ANGL)=202.506 | | E(DIHE)=1500.871 E(IMPR)=61.343 E(VDW )=1780.926 E(ELEC)=-20545.831 | | E(HARM)=0.000 E(CDIH)=0.512 E(NCS )=0.000 E(NOE )=49.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-16397.694 grad(E)=2.405 E(BOND)=555.991 E(ANGL)=203.563 | | E(DIHE)=1500.538 E(IMPR)=62.358 E(VDW )=1781.596 E(ELEC)=-20550.966 | | E(HARM)=0.000 E(CDIH)=0.447 E(NCS )=0.000 E(NOE )=48.778 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-16397.997 grad(E)=1.940 E(BOND)=556.159 E(ANGL)=203.188 | | E(DIHE)=1500.592 E(IMPR)=61.364 E(VDW )=1781.424 E(ELEC)=-20550.045 | | E(HARM)=0.000 E(CDIH)=0.457 E(NCS )=0.000 E(NOE )=48.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-16400.745 grad(E)=2.500 E(BOND)=554.264 E(ANGL)=203.891 | | E(DIHE)=1500.436 E(IMPR)=62.989 E(VDW )=1782.339 E(ELEC)=-20553.601 | | E(HARM)=0.000 E(CDIH)=0.416 E(NCS )=0.000 E(NOE )=48.520 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-16401.923 grad(E)=1.462 E(BOND)=554.486 E(ANGL)=203.410 | | E(DIHE)=1500.482 E(IMPR)=61.019 E(VDW )=1781.964 E(ELEC)=-20552.346 | | E(HARM)=0.000 E(CDIH)=0.427 E(NCS )=0.000 E(NOE )=48.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-16405.061 grad(E)=0.974 E(BOND)=553.139 E(ANGL)=202.936 | | E(DIHE)=1500.334 E(IMPR)=60.675 E(VDW )=1782.476 E(ELEC)=-20553.623 | | E(HARM)=0.000 E(CDIH)=0.441 E(NCS )=0.000 E(NOE )=48.562 | | 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= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-16405.702 grad(E)=1.300 E(BOND)=552.622 E(ANGL)=202.867 | | E(DIHE)=1500.239 E(IMPR)=61.242 E(VDW )=1782.873 E(ELEC)=-20554.515 | | E(HARM)=0.000 E(CDIH)=0.456 E(NCS )=0.000 E(NOE )=48.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-16410.073 grad(E)=1.065 E(BOND)=551.644 E(ANGL)=202.547 | | E(DIHE)=1500.073 E(IMPR)=60.908 E(VDW )=1783.755 E(ELEC)=-20558.016 | | E(HARM)=0.000 E(CDIH)=0.470 E(NCS )=0.000 E(NOE )=48.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0002 ----------------------- | Etotal =-16411.257 grad(E)=1.631 E(BOND)=551.626 E(ANGL)=202.807 | | E(DIHE)=1499.956 E(IMPR)=61.670 E(VDW )=1784.614 E(ELEC)=-20561.003 | | E(HARM)=0.000 E(CDIH)=0.486 E(NCS )=0.000 E(NOE )=48.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-16416.332 grad(E)=1.712 E(BOND)=553.683 E(ANGL)=203.433 | | E(DIHE)=1499.912 E(IMPR)=61.464 E(VDW )=1787.184 E(ELEC)=-20571.149 | | E(HARM)=0.000 E(CDIH)=0.403 E(NCS )=0.000 E(NOE )=48.740 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-16416.370 grad(E)=1.570 E(BOND)=553.414 E(ANGL)=203.317 | | E(DIHE)=1499.912 E(IMPR)=61.237 E(VDW )=1786.961 E(ELEC)=-20570.344 | | E(HARM)=0.000 E(CDIH)=0.407 E(NCS )=0.000 E(NOE )=48.725 | | 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= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-16420.602 grad(E)=1.840 E(BOND)=555.976 E(ANGL)=203.412 | | E(DIHE)=1500.163 E(IMPR)=61.247 E(VDW )=1789.652 E(ELEC)=-20580.289 | | E(HARM)=0.000 E(CDIH)=0.386 E(NCS )=0.000 E(NOE )=48.851 | | 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= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-16420.646 grad(E)=1.666 E(BOND)=555.635 E(ANGL)=203.330 | | E(DIHE)=1500.138 E(IMPR)=61.018 E(VDW )=1789.391 E(ELEC)=-20579.383 | | E(HARM)=0.000 E(CDIH)=0.387 E(NCS )=0.000 E(NOE )=48.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-16424.186 grad(E)=1.604 E(BOND)=557.783 E(ANGL)=202.662 | | E(DIHE)=1500.496 E(IMPR)=60.787 E(VDW )=1792.142 E(ELEC)=-20587.416 | | E(HARM)=0.000 E(CDIH)=0.422 E(NCS )=0.000 E(NOE )=48.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-16424.294 grad(E)=1.346 E(BOND)=557.339 E(ANGL)=202.669 | | E(DIHE)=1500.437 E(IMPR)=60.447 E(VDW )=1791.719 E(ELEC)=-20586.241 | | E(HARM)=0.000 E(CDIH)=0.416 E(NCS )=0.000 E(NOE )=48.921 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-16427.374 grad(E)=1.090 E(BOND)=557.328 E(ANGL)=201.562 | | E(DIHE)=1500.403 E(IMPR)=60.201 E(VDW )=1793.380 E(ELEC)=-20589.641 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=48.938 | | E(COUP)=0.000 E(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 =-16427.694 grad(E)=1.452 E(BOND)=557.632 E(ANGL)=201.252 | | E(DIHE)=1500.393 E(IMPR)=60.593 E(VDW )=1794.146 E(ELEC)=-20591.139 | | E(HARM)=0.000 E(CDIH)=0.480 E(NCS )=0.000 E(NOE )=48.948 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-16429.809 grad(E)=1.762 E(BOND)=558.726 E(ANGL)=200.708 | | E(DIHE)=1500.116 E(IMPR)=60.812 E(VDW )=1796.757 E(ELEC)=-20596.370 | | E(HARM)=0.000 E(CDIH)=0.442 E(NCS )=0.000 E(NOE )=48.999 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= -0.0001 ----------------------- | Etotal =-16430.162 grad(E)=1.214 E(BOND)=558.247 E(ANGL)=200.755 | | E(DIHE)=1500.188 E(IMPR)=60.133 E(VDW )=1796.020 E(ELEC)=-20594.939 | | E(HARM)=0.000 E(CDIH)=0.451 E(NCS )=0.000 E(NOE )=48.983 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-16432.655 grad(E)=0.813 E(BOND)=558.627 E(ANGL)=200.814 | | E(DIHE)=1500.041 E(IMPR)=59.622 E(VDW )=1797.372 E(ELEC)=-20598.569 | | E(HARM)=0.000 E(CDIH)=0.386 E(NCS )=0.000 E(NOE )=49.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-16433.283 grad(E)=1.094 E(BOND)=559.393 E(ANGL)=201.165 | | E(DIHE)=1499.930 E(IMPR)=59.755 E(VDW )=1798.516 E(ELEC)=-20601.517 | | E(HARM)=0.000 E(CDIH)=0.363 E(NCS )=0.000 E(NOE )=49.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-16435.983 grad(E)=1.323 E(BOND)=558.686 E(ANGL)=201.314 | | E(DIHE)=1499.838 E(IMPR)=60.074 E(VDW )=1800.607 E(ELEC)=-20606.237 | | E(HARM)=0.000 E(CDIH)=0.404 E(NCS )=0.000 E(NOE )=49.331 | | 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= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-16435.995 grad(E)=1.415 E(BOND)=558.679 E(ANGL)=201.355 | | E(DIHE)=1499.834 E(IMPR)=60.195 E(VDW )=1800.762 E(ELEC)=-20606.575 | | E(HARM)=0.000 E(CDIH)=0.407 E(NCS )=0.000 E(NOE )=49.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-16438.372 grad(E)=1.425 E(BOND)=557.266 E(ANGL)=201.035 | | E(DIHE)=1499.641 E(IMPR)=60.638 E(VDW )=1803.068 E(ELEC)=-20610.120 | | E(HARM)=0.000 E(CDIH)=0.485 E(NCS )=0.000 E(NOE )=49.613 | | 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= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-16438.409 grad(E)=1.259 E(BOND)=557.361 E(ANGL)=201.030 | | E(DIHE)=1499.661 E(IMPR)=60.406 E(VDW )=1802.807 E(ELEC)=-20609.731 | | E(HARM)=0.000 E(CDIH)=0.475 E(NCS )=0.000 E(NOE )=49.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-16440.827 grad(E)=0.813 E(BOND)=555.813 E(ANGL)=200.133 | | E(DIHE)=1499.629 E(IMPR)=60.184 E(VDW )=1804.479 E(ELEC)=-20611.285 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=49.759 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-16441.019 grad(E)=1.012 E(BOND)=555.428 E(ANGL)=199.925 | | E(DIHE)=1499.628 E(IMPR)=60.452 E(VDW )=1805.121 E(ELEC)=-20611.860 | | E(HARM)=0.000 E(CDIH)=0.458 E(NCS )=0.000 E(NOE )=49.828 | | 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= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-16443.128 grad(E)=0.747 E(BOND)=554.599 E(ANGL)=199.431 | | E(DIHE)=1499.754 E(IMPR)=59.912 E(VDW )=1806.736 E(ELEC)=-20613.937 | | E(HARM)=0.000 E(CDIH)=0.402 E(NCS )=0.000 E(NOE )=49.976 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-16443.266 grad(E)=0.936 E(BOND)=554.506 E(ANGL)=199.380 | | E(DIHE)=1499.804 E(IMPR)=59.965 E(VDW )=1807.284 E(ELEC)=-20614.620 | | E(HARM)=0.000 E(CDIH)=0.389 E(NCS )=0.000 E(NOE )=50.027 | | 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= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-16445.172 grad(E)=1.089 E(BOND)=554.981 E(ANGL)=199.590 | | E(DIHE)=1500.043 E(IMPR)=59.825 E(VDW )=1809.246 E(ELEC)=-20619.436 | | E(HARM)=0.000 E(CDIH)=0.407 E(NCS )=0.000 E(NOE )=50.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-16445.172 grad(E)=1.081 E(BOND)=554.972 E(ANGL)=199.586 | | E(DIHE)=1500.041 E(IMPR)=59.819 E(VDW )=1809.231 E(ELEC)=-20619.398 | | E(HARM)=0.000 E(CDIH)=0.406 E(NCS )=0.000 E(NOE )=50.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-16446.802 grad(E)=1.206 E(BOND)=556.119 E(ANGL)=199.830 | | E(DIHE)=1499.949 E(IMPR)=59.779 E(VDW )=1811.385 E(ELEC)=-20624.576 | | E(HARM)=0.000 E(CDIH)=0.447 E(NCS )=0.000 E(NOE )=50.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-16446.837 grad(E)=1.044 E(BOND)=555.926 E(ANGL)=199.769 | | E(DIHE)=1499.960 E(IMPR)=59.631 E(VDW )=1811.107 E(ELEC)=-20623.922 | | E(HARM)=0.000 E(CDIH)=0.441 E(NCS )=0.000 E(NOE )=50.252 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-16448.909 grad(E)=0.823 E(BOND)=556.449 E(ANGL)=199.340 | | E(DIHE)=1499.806 E(IMPR)=59.266 E(VDW )=1813.032 E(ELEC)=-20627.511 | | E(HARM)=0.000 E(CDIH)=0.433 E(NCS )=0.000 E(NOE )=50.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-16449.166 grad(E)=1.117 E(BOND)=556.931 E(ANGL)=199.275 | | E(DIHE)=1499.737 E(IMPR)=59.442 E(VDW )=1814.017 E(ELEC)=-20629.295 | | E(HARM)=0.000 E(CDIH)=0.433 E(NCS )=0.000 E(NOE )=50.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-16450.124 grad(E)=1.750 E(BOND)=557.841 E(ANGL)=198.932 | | E(DIHE)=1499.388 E(IMPR)=60.050 E(VDW )=1817.187 E(ELEC)=-20634.272 | | E(HARM)=0.000 E(CDIH)=0.433 E(NCS )=0.000 E(NOE )=50.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-16450.632 grad(E)=1.021 E(BOND)=557.365 E(ANGL)=198.962 | | E(DIHE)=1499.513 E(IMPR)=59.228 E(VDW )=1815.992 E(ELEC)=-20632.430 | | E(HARM)=0.000 E(CDIH)=0.431 E(NCS )=0.000 E(NOE )=50.307 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-16452.187 grad(E)=0.704 E(BOND)=557.561 E(ANGL)=198.722 | | E(DIHE)=1499.345 E(IMPR)=59.052 E(VDW )=1817.705 E(ELEC)=-20635.330 | | E(HARM)=0.000 E(CDIH)=0.434 E(NCS )=0.000 E(NOE )=50.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-16452.309 grad(E)=0.886 E(BOND)=557.761 E(ANGL)=198.708 | | E(DIHE)=1499.288 E(IMPR)=59.213 E(VDW )=1818.350 E(ELEC)=-20636.397 | | E(HARM)=0.000 E(CDIH)=0.436 E(NCS )=0.000 E(NOE )=50.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-16453.978 grad(E)=0.660 E(BOND)=558.192 E(ANGL)=198.832 | | E(DIHE)=1499.202 E(IMPR)=59.166 E(VDW )=1820.129 E(ELEC)=-20640.285 | | E(HARM)=0.000 E(CDIH)=0.432 E(NCS )=0.000 E(NOE )=50.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-16454.171 grad(E)=0.878 E(BOND)=558.570 E(ANGL)=199.001 | | E(DIHE)=1499.169 E(IMPR)=59.423 E(VDW )=1820.994 E(ELEC)=-20642.129 | | E(HARM)=0.000 E(CDIH)=0.434 E(NCS )=0.000 E(NOE )=50.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0004 ----------------------- | Etotal =-16456.073 grad(E)=0.829 E(BOND)=558.922 E(ANGL)=199.250 | | E(DIHE)=1499.062 E(IMPR)=59.400 E(VDW )=1823.529 E(ELEC)=-20646.990 | | E(HARM)=0.000 E(CDIH)=0.395 E(NCS )=0.000 E(NOE )=50.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-16456.076 grad(E)=0.863 E(BOND)=558.963 E(ANGL)=199.278 | | E(DIHE)=1499.058 E(IMPR)=59.428 E(VDW )=1823.638 E(ELEC)=-20647.195 | | E(HARM)=0.000 E(CDIH)=0.394 E(NCS )=0.000 E(NOE )=50.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0004 ----------------------- | Etotal =-16456.857 grad(E)=1.631 E(BOND)=558.227 E(ANGL)=198.715 | | E(DIHE)=1499.050 E(IMPR)=60.535 E(VDW )=1826.057 E(ELEC)=-20650.162 | | E(HARM)=0.000 E(CDIH)=0.427 E(NCS )=0.000 E(NOE )=50.295 | | 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= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-16457.244 grad(E)=0.986 E(BOND)=558.378 E(ANGL)=198.840 | | E(DIHE)=1499.049 E(IMPR)=59.683 E(VDW )=1825.158 E(ELEC)=-20649.082 | | E(HARM)=0.000 E(CDIH)=0.413 E(NCS )=0.000 E(NOE )=50.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-16458.606 grad(E)=0.723 E(BOND)=557.455 E(ANGL)=198.366 | | E(DIHE)=1499.142 E(IMPR)=59.766 E(VDW )=1826.638 E(ELEC)=-20650.692 | | E(HARM)=0.000 E(CDIH)=0.453 E(NCS )=0.000 E(NOE )=50.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-16458.646 grad(E)=0.845 E(BOND)=557.328 E(ANGL)=198.313 | | E(DIHE)=1499.162 E(IMPR)=59.904 E(VDW )=1826.942 E(ELEC)=-20651.014 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=50.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-16459.851 grad(E)=0.758 E(BOND)=556.541 E(ANGL)=198.539 | | E(DIHE)=1499.106 E(IMPR)=60.095 E(VDW )=1828.236 E(ELEC)=-20653.062 | | E(HARM)=0.000 E(CDIH)=0.461 E(NCS )=0.000 E(NOE )=50.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-16459.888 grad(E)=0.898 E(BOND)=556.425 E(ANGL)=198.615 | | E(DIHE)=1499.097 E(IMPR)=60.262 E(VDW )=1828.509 E(ELEC)=-20653.484 | | E(HARM)=0.000 E(CDIH)=0.461 E(NCS )=0.000 E(NOE )=50.227 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-16461.057 grad(E)=0.834 E(BOND)=556.195 E(ANGL)=199.282 | | E(DIHE)=1499.118 E(IMPR)=60.120 E(VDW )=1830.212 E(ELEC)=-20656.617 | | E(HARM)=0.000 E(CDIH)=0.421 E(NCS )=0.000 E(NOE )=50.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-16461.061 grad(E)=0.786 E(BOND)=556.191 E(ANGL)=199.235 | | E(DIHE)=1499.116 E(IMPR)=60.089 E(VDW )=1830.116 E(ELEC)=-20656.444 | | E(HARM)=0.000 E(CDIH)=0.423 E(NCS )=0.000 E(NOE )=50.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-16462.152 grad(E)=0.655 E(BOND)=556.344 E(ANGL)=199.353 | | E(DIHE)=1499.099 E(IMPR)=59.841 E(VDW )=1831.517 E(ELEC)=-20658.892 | | E(HARM)=0.000 E(CDIH)=0.404 E(NCS )=0.000 E(NOE )=50.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-16462.203 grad(E)=0.805 E(BOND)=556.443 E(ANGL)=199.419 | | E(DIHE)=1499.096 E(IMPR)=59.913 E(VDW )=1831.901 E(ELEC)=-20659.550 | | E(HARM)=0.000 E(CDIH)=0.401 E(NCS )=0.000 E(NOE )=50.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-16463.453 grad(E)=0.754 E(BOND)=556.781 E(ANGL)=199.158 | | E(DIHE)=1499.026 E(IMPR)=59.570 E(VDW )=1833.770 E(ELEC)=-20662.297 | | E(HARM)=0.000 E(CDIH)=0.423 E(NCS )=0.000 E(NOE )=50.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-16463.464 grad(E)=0.829 E(BOND)=556.849 E(ANGL)=199.152 | | E(DIHE)=1499.020 E(IMPR)=59.594 E(VDW )=1833.970 E(ELEC)=-20662.584 | | E(HARM)=0.000 E(CDIH)=0.426 E(NCS )=0.000 E(NOE )=50.109 | | 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= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-16464.441 grad(E)=1.153 E(BOND)=557.423 E(ANGL)=198.811 | | E(DIHE)=1498.897 E(IMPR)=59.679 E(VDW )=1836.232 E(ELEC)=-20665.982 | | E(HARM)=0.000 E(CDIH)=0.445 E(NCS )=0.000 E(NOE )=50.054 | | 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= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-16464.494 grad(E)=0.928 E(BOND)=557.275 E(ANGL)=198.842 | | E(DIHE)=1498.918 E(IMPR)=59.515 E(VDW )=1835.810 E(ELEC)=-20665.358 | | E(HARM)=0.000 E(CDIH)=0.441 E(NCS )=0.000 E(NOE )=50.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-16465.737 grad(E)=0.596 E(BOND)=557.919 E(ANGL)=198.631 | | E(DIHE)=1498.875 E(IMPR)=59.247 E(VDW )=1837.794 E(ELEC)=-20668.682 | | E(HARM)=0.000 E(CDIH)=0.445 E(NCS )=0.000 E(NOE )=50.036 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-16465.793 grad(E)=0.711 E(BOND)=558.164 E(ANGL)=198.622 | | E(DIHE)=1498.864 E(IMPR)=59.309 E(VDW )=1838.322 E(ELEC)=-20669.551 | | E(HARM)=0.000 E(CDIH)=0.447 E(NCS )=0.000 E(NOE )=50.031 | | E(COUP)=0.000 E(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 =-16466.883 grad(E)=0.501 E(BOND)=558.801 E(ANGL)=198.727 | | E(DIHE)=1498.864 E(IMPR)=59.177 E(VDW )=1839.816 E(ELEC)=-20672.695 | | E(HARM)=0.000 E(CDIH)=0.424 E(NCS )=0.000 E(NOE )=50.004 | | 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= 88 ------ stepsize= 0.0002 ----------------------- | Etotal =-16467.126 grad(E)=0.696 E(BOND)=559.466 E(ANGL)=198.934 | | E(DIHE)=1498.868 E(IMPR)=59.290 E(VDW )=1840.946 E(ELEC)=-20675.030 | | E(HARM)=0.000 E(CDIH)=0.414 E(NCS )=0.000 E(NOE )=49.986 | | 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= 89 ------ stepsize= 0.0004 ----------------------- | Etotal =-16468.222 grad(E)=0.919 E(BOND)=559.633 E(ANGL)=199.027 | | E(DIHE)=1498.664 E(IMPR)=59.450 E(VDW )=1843.483 E(ELEC)=-20678.854 | | E(HARM)=0.000 E(CDIH)=0.438 E(NCS )=0.000 E(NOE )=49.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-16468.244 grad(E)=0.799 E(BOND)=559.565 E(ANGL)=198.987 | | E(DIHE)=1498.688 E(IMPR)=59.355 E(VDW )=1843.162 E(ELEC)=-20678.379 | | E(HARM)=0.000 E(CDIH)=0.434 E(NCS )=0.000 E(NOE )=49.942 | | 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= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-16468.918 grad(E)=1.122 E(BOND)=559.191 E(ANGL)=198.897 | | E(DIHE)=1498.540 E(IMPR)=59.522 E(VDW )=1845.287 E(ELEC)=-20680.685 | | E(HARM)=0.000 E(CDIH)=0.450 E(NCS )=0.000 E(NOE )=49.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-16469.044 grad(E)=0.770 E(BOND)=559.245 E(ANGL)=198.884 | | E(DIHE)=1498.581 E(IMPR)=59.259 E(VDW )=1844.676 E(ELEC)=-20680.031 | | E(HARM)=0.000 E(CDIH)=0.445 E(NCS )=0.000 E(NOE )=49.898 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-16470.014 grad(E)=0.587 E(BOND)=558.806 E(ANGL)=198.686 | | E(DIHE)=1498.552 E(IMPR)=59.140 E(VDW )=1846.054 E(ELEC)=-20681.527 | | E(HARM)=0.000 E(CDIH)=0.429 E(NCS )=0.000 E(NOE )=49.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-16470.114 grad(E)=0.774 E(BOND)=558.698 E(ANGL)=198.656 | | E(DIHE)=1498.542 E(IMPR)=59.256 E(VDW )=1846.669 E(ELEC)=-20682.182 | | E(HARM)=0.000 E(CDIH)=0.423 E(NCS )=0.000 E(NOE )=49.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-16471.040 grad(E)=0.895 E(BOND)=558.714 E(ANGL)=198.826 | | E(DIHE)=1498.520 E(IMPR)=59.341 E(VDW )=1848.668 E(ELEC)=-20685.286 | | E(HARM)=0.000 E(CDIH)=0.412 E(NCS )=0.000 E(NOE )=49.766 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-16471.057 grad(E)=0.784 E(BOND)=558.687 E(ANGL)=198.788 | | E(DIHE)=1498.521 E(IMPR)=59.255 E(VDW )=1848.430 E(ELEC)=-20684.922 | | E(HARM)=0.000 E(CDIH)=0.413 E(NCS )=0.000 E(NOE )=49.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-16471.981 grad(E)=0.706 E(BOND)=558.873 E(ANGL)=199.123 | | E(DIHE)=1498.652 E(IMPR)=59.112 E(VDW )=1850.126 E(ELEC)=-20688.022 | | E(HARM)=0.000 E(CDIH)=0.428 E(NCS )=0.000 E(NOE )=49.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-16471.982 grad(E)=0.692 E(BOND)=558.865 E(ANGL)=199.113 | | E(DIHE)=1498.650 E(IMPR)=59.104 E(VDW )=1850.092 E(ELEC)=-20687.961 | | E(HARM)=0.000 E(CDIH)=0.428 E(NCS )=0.000 E(NOE )=49.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-16472.935 grad(E)=0.462 E(BOND)=558.694 E(ANGL)=199.021 | | E(DIHE)=1498.673 E(IMPR)=59.103 E(VDW )=1851.434 E(ELEC)=-20689.983 | | E(HARM)=0.000 E(CDIH)=0.440 E(NCS )=0.000 E(NOE )=49.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-16473.047 grad(E)=0.597 E(BOND)=558.729 E(ANGL)=199.044 | | E(DIHE)=1498.691 E(IMPR)=59.239 E(VDW )=1852.088 E(ELEC)=-20690.950 | | E(HARM)=0.000 E(CDIH)=0.448 E(NCS )=0.000 E(NOE )=49.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-16474.043 grad(E)=0.515 E(BOND)=558.093 E(ANGL)=198.455 | | E(DIHE)=1498.699 E(IMPR)=59.332 E(VDW )=1853.799 E(ELEC)=-20692.462 | | E(HARM)=0.000 E(CDIH)=0.403 E(NCS )=0.000 E(NOE )=49.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-16474.113 grad(E)=0.661 E(BOND)=557.977 E(ANGL)=198.324 | | E(DIHE)=1498.707 E(IMPR)=59.443 E(VDW )=1854.393 E(ELEC)=-20692.977 | | E(HARM)=0.000 E(CDIH)=0.390 E(NCS )=0.000 E(NOE )=49.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0004 ----------------------- | Etotal =-16474.672 grad(E)=1.212 E(BOND)=558.312 E(ANGL)=198.162 | | E(DIHE)=1498.588 E(IMPR)=59.981 E(VDW )=1856.772 E(ELEC)=-20696.538 | | E(HARM)=0.000 E(CDIH)=0.411 E(NCS )=0.000 E(NOE )=49.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-16474.835 grad(E)=0.794 E(BOND)=558.139 E(ANGL)=198.177 | | E(DIHE)=1498.623 E(IMPR)=59.581 E(VDW )=1856.000 E(ELEC)=-20695.395 | | E(HARM)=0.000 E(CDIH)=0.404 E(NCS )=0.000 E(NOE )=49.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-16475.671 grad(E)=0.577 E(BOND)=558.863 E(ANGL)=198.256 | | E(DIHE)=1498.572 E(IMPR)=59.507 E(VDW )=1857.596 E(ELEC)=-20698.554 | | E(HARM)=0.000 E(CDIH)=0.439 E(NCS )=0.000 E(NOE )=49.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-16475.692 grad(E)=0.667 E(BOND)=559.035 E(ANGL)=198.293 | | E(DIHE)=1498.564 E(IMPR)=59.559 E(VDW )=1857.895 E(ELEC)=-20699.138 | | E(HARM)=0.000 E(CDIH)=0.446 E(NCS )=0.000 E(NOE )=49.655 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-16476.469 grad(E)=0.554 E(BOND)=559.688 E(ANGL)=198.381 | | E(DIHE)=1498.539 E(IMPR)=59.454 E(VDW )=1859.244 E(ELEC)=-20701.880 | | E(HARM)=0.000 E(CDIH)=0.439 E(NCS )=0.000 E(NOE )=49.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-16476.536 grad(E)=0.725 E(BOND)=559.994 E(ANGL)=198.449 | | E(DIHE)=1498.535 E(IMPR)=59.553 E(VDW )=1859.778 E(ELEC)=-20702.952 | | E(HARM)=0.000 E(CDIH)=0.437 E(NCS )=0.000 E(NOE )=49.671 | | 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= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-16477.421 grad(E)=0.692 E(BOND)=560.452 E(ANGL)=198.171 | | E(DIHE)=1498.448 E(IMPR)=59.569 E(VDW )=1861.680 E(ELEC)=-20705.861 | | E(HARM)=0.000 E(CDIH)=0.398 E(NCS )=0.000 E(NOE )=49.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-16477.423 grad(E)=0.727 E(BOND)=560.486 E(ANGL)=198.164 | | E(DIHE)=1498.444 E(IMPR)=59.593 E(VDW )=1861.779 E(ELEC)=-20706.009 | | E(HARM)=0.000 E(CDIH)=0.396 E(NCS )=0.000 E(NOE )=49.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-16478.230 grad(E)=0.692 E(BOND)=560.457 E(ANGL)=197.617 | | E(DIHE)=1498.521 E(IMPR)=59.481 E(VDW )=1863.782 E(ELEC)=-20708.298 | | E(HARM)=0.000 E(CDIH)=0.391 E(NCS )=0.000 E(NOE )=49.819 | | 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= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-16478.237 grad(E)=0.633 E(BOND)=560.444 E(ANGL)=197.651 | | E(DIHE)=1498.513 E(IMPR)=59.448 E(VDW )=1863.615 E(ELEC)=-20708.110 | | E(HARM)=0.000 E(CDIH)=0.391 E(NCS )=0.000 E(NOE )=49.811 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-16479.060 grad(E)=0.480 E(BOND)=560.295 E(ANGL)=197.320 | | E(DIHE)=1498.546 E(IMPR)=59.536 E(VDW )=1865.030 E(ELEC)=-20710.068 | | E(HARM)=0.000 E(CDIH)=0.415 E(NCS )=0.000 E(NOE )=49.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-16479.158 grad(E)=0.644 E(BOND)=560.323 E(ANGL)=197.227 | | E(DIHE)=1498.565 E(IMPR)=59.692 E(VDW )=1865.719 E(ELEC)=-20711.006 | | E(HARM)=0.000 E(CDIH)=0.429 E(NCS )=0.000 E(NOE )=49.892 | | 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= 115 ------ stepsize= 0.0004 ----------------------- | Etotal =-16479.533 grad(E)=1.202 E(BOND)=560.384 E(ANGL)=197.639 | | E(DIHE)=1498.300 E(IMPR)=60.370 E(VDW )=1867.881 E(ELEC)=-20714.445 | | E(HARM)=0.000 E(CDIH)=0.406 E(NCS )=0.000 E(NOE )=49.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-16479.736 grad(E)=0.719 E(BOND)=560.306 E(ANGL)=197.445 | | E(DIHE)=1498.397 E(IMPR)=59.885 E(VDW )=1867.071 E(ELEC)=-20713.169 | | E(HARM)=0.000 E(CDIH)=0.414 E(NCS )=0.000 E(NOE )=49.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-16480.499 grad(E)=0.472 E(BOND)=560.257 E(ANGL)=197.839 | | E(DIHE)=1498.205 E(IMPR)=59.741 E(VDW )=1868.390 E(ELEC)=-20715.235 | | E(HARM)=0.000 E(CDIH)=0.378 E(NCS )=0.000 E(NOE )=49.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-16480.586 grad(E)=0.609 E(BOND)=560.316 E(ANGL)=198.077 | | E(DIHE)=1498.118 E(IMPR)=59.794 E(VDW )=1869.016 E(ELEC)=-20716.203 | | E(HARM)=0.000 E(CDIH)=0.364 E(NCS )=0.000 E(NOE )=49.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-16481.415 grad(E)=0.465 E(BOND)=559.821 E(ANGL)=197.877 | | E(DIHE)=1498.080 E(IMPR)=59.603 E(VDW )=1870.438 E(ELEC)=-20717.574 | | E(HARM)=0.000 E(CDIH)=0.375 E(NCS )=0.000 E(NOE )=49.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0002 ----------------------- | Etotal =-16481.557 grad(E)=0.647 E(BOND)=559.618 E(ANGL)=197.826 | | E(DIHE)=1498.060 E(IMPR)=59.658 E(VDW )=1871.326 E(ELEC)=-20718.414 | | E(HARM)=0.000 E(CDIH)=0.383 E(NCS )=0.000 E(NOE )=49.986 | | 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= 121 ------ stepsize= 0.0004 ----------------------- | Etotal =-16482.268 grad(E)=0.794 E(BOND)=559.034 E(ANGL)=197.361 | | E(DIHE)=1498.229 E(IMPR)=59.577 E(VDW )=1873.668 E(ELEC)=-20720.596 | | E(HARM)=0.000 E(CDIH)=0.421 E(NCS )=0.000 E(NOE )=50.037 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-16482.323 grad(E)=0.612 E(BOND)=559.103 E(ANGL)=197.426 | | E(DIHE)=1498.190 E(IMPR)=59.490 E(VDW )=1873.170 E(ELEC)=-20720.139 | | E(HARM)=0.000 E(CDIH)=0.412 E(NCS )=0.000 E(NOE )=50.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-16482.925 grad(E)=0.782 E(BOND)=559.183 E(ANGL)=197.668 | | E(DIHE)=1498.027 E(IMPR)=59.495 E(VDW )=1874.663 E(ELEC)=-20722.374 | | E(HARM)=0.000 E(CDIH)=0.394 E(NCS )=0.000 E(NOE )=50.020 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-16482.934 grad(E)=0.695 E(BOND)=559.159 E(ANGL)=197.632 | | E(DIHE)=1498.044 E(IMPR)=59.449 E(VDW )=1874.501 E(ELEC)=-20722.134 | | E(HARM)=0.000 E(CDIH)=0.395 E(NCS )=0.000 E(NOE )=50.020 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-16483.542 grad(E)=0.602 E(BOND)=559.692 E(ANGL)=198.110 | | E(DIHE)=1497.937 E(IMPR)=59.161 E(VDW )=1875.789 E(ELEC)=-20724.585 | | E(HARM)=0.000 E(CDIH)=0.372 E(NCS )=0.000 E(NOE )=49.982 | | 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= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-16483.542 grad(E)=0.599 E(BOND)=559.689 E(ANGL)=198.108 | | E(DIHE)=1497.937 E(IMPR)=59.160 E(VDW )=1875.784 E(ELEC)=-20724.576 | | E(HARM)=0.000 E(CDIH)=0.373 E(NCS )=0.000 E(NOE )=49.983 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-16484.189 grad(E)=0.442 E(BOND)=560.227 E(ANGL)=198.171 | | E(DIHE)=1497.870 E(IMPR)=58.960 E(VDW )=1876.762 E(ELEC)=-20726.478 | | E(HARM)=0.000 E(CDIH)=0.377 E(NCS )=0.000 E(NOE )=49.921 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-16484.331 grad(E)=0.624 E(BOND)=560.718 E(ANGL)=198.274 | | E(DIHE)=1497.822 E(IMPR)=58.979 E(VDW )=1877.488 E(ELEC)=-20727.872 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=49.877 | | 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= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-16484.864 grad(E)=0.851 E(BOND)=561.521 E(ANGL)=198.029 | | E(DIHE)=1497.694 E(IMPR)=59.125 E(VDW )=1879.064 E(ELEC)=-20730.450 | | E(HARM)=0.000 E(CDIH)=0.397 E(NCS )=0.000 E(NOE )=49.756 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-16484.926 grad(E)=0.626 E(BOND)=561.285 E(ANGL)=198.063 | | E(DIHE)=1497.724 E(IMPR)=58.970 E(VDW )=1878.675 E(ELEC)=-20729.822 | | E(HARM)=0.000 E(CDIH)=0.393 E(NCS )=0.000 E(NOE )=49.785 | | 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= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-16485.570 grad(E)=0.489 E(BOND)=561.567 E(ANGL)=197.955 | | E(DIHE)=1497.695 E(IMPR)=58.878 E(VDW )=1879.738 E(ELEC)=-20731.486 | | E(HARM)=0.000 E(CDIH)=0.385 E(NCS )=0.000 E(NOE )=49.699 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-16485.574 grad(E)=0.528 E(BOND)=561.604 E(ANGL)=197.954 | | E(DIHE)=1497.693 E(IMPR)=58.898 E(VDW )=1879.832 E(ELEC)=-20731.632 | | E(HARM)=0.000 E(CDIH)=0.385 E(NCS )=0.000 E(NOE )=49.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-16486.209 grad(E)=0.404 E(BOND)=561.698 E(ANGL)=198.091 | | E(DIHE)=1497.659 E(IMPR)=58.857 E(VDW )=1880.625 E(ELEC)=-20733.162 | | E(HARM)=0.000 E(CDIH)=0.368 E(NCS )=0.000 E(NOE )=49.655 | | 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= 134 ------ stepsize= 0.0002 ----------------------- | Etotal =-16486.317 grad(E)=0.560 E(BOND)=561.854 E(ANGL)=198.234 | | E(DIHE)=1497.640 E(IMPR)=58.943 E(VDW )=1881.121 E(ELEC)=-20734.101 | | E(HARM)=0.000 E(CDIH)=0.360 E(NCS )=0.000 E(NOE )=49.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0004 ----------------------- | Etotal =-16486.696 grad(E)=1.011 E(BOND)=562.088 E(ANGL)=198.469 | | E(DIHE)=1497.617 E(IMPR)=59.338 E(VDW )=1882.264 E(ELEC)=-20736.511 | | E(HARM)=0.000 E(CDIH)=0.400 E(NCS )=0.000 E(NOE )=49.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-16486.815 grad(E)=0.654 E(BOND)=561.966 E(ANGL)=198.361 | | E(DIHE)=1497.623 E(IMPR)=59.049 E(VDW )=1881.885 E(ELEC)=-20735.722 | | E(HARM)=0.000 E(CDIH)=0.386 E(NCS )=0.000 E(NOE )=49.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-16487.358 grad(E)=0.505 E(BOND)=561.878 E(ANGL)=198.286 | | E(DIHE)=1497.685 E(IMPR)=59.087 E(VDW )=1882.634 E(ELEC)=-20737.029 | | E(HARM)=0.000 E(CDIH)=0.422 E(NCS )=0.000 E(NOE )=49.679 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-16487.362 grad(E)=0.547 E(BOND)=561.881 E(ANGL)=198.287 | | E(DIHE)=1497.691 E(IMPR)=59.117 E(VDW )=1882.706 E(ELEC)=-20737.153 | | E(HARM)=0.000 E(CDIH)=0.426 E(NCS )=0.000 E(NOE )=49.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-16487.901 grad(E)=0.389 E(BOND)=561.434 E(ANGL)=198.067 | | E(DIHE)=1497.727 E(IMPR)=59.073 E(VDW )=1883.287 E(ELEC)=-20737.647 | | E(HARM)=0.000 E(CDIH)=0.413 E(NCS )=0.000 E(NOE )=49.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-16487.988 grad(E)=0.525 E(BOND)=561.228 E(ANGL)=197.976 | | E(DIHE)=1497.751 E(IMPR)=59.167 E(VDW )=1883.639 E(ELEC)=-20737.939 | | E(HARM)=0.000 E(CDIH)=0.407 E(NCS )=0.000 E(NOE )=49.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-16488.576 grad(E)=0.603 E(BOND)=560.637 E(ANGL)=197.910 | | E(DIHE)=1497.703 E(IMPR)=59.101 E(VDW )=1884.483 E(ELEC)=-20738.684 | | E(HARM)=0.000 E(CDIH)=0.379 E(NCS )=0.000 E(NOE )=49.897 | | 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= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-16488.576 grad(E)=0.620 E(BOND)=560.624 E(ANGL)=197.911 | | E(DIHE)=1497.701 E(IMPR)=59.107 E(VDW )=1884.508 E(ELEC)=-20738.705 | | E(HARM)=0.000 E(CDIH)=0.378 E(NCS )=0.000 E(NOE )=49.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-16488.915 grad(E)=0.813 E(BOND)=560.436 E(ANGL)=198.097 | | E(DIHE)=1497.542 E(IMPR)=59.169 E(VDW )=1885.436 E(ELEC)=-20740.013 | | E(HARM)=0.000 E(CDIH)=0.397 E(NCS )=0.000 E(NOE )=50.022 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-16488.989 grad(E)=0.549 E(BOND)=560.462 E(ANGL)=198.023 | | E(DIHE)=1497.588 E(IMPR)=59.030 E(VDW )=1885.157 E(ELEC)=-20739.626 | | E(HARM)=0.000 E(CDIH)=0.391 E(NCS )=0.000 E(NOE )=49.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-16489.474 grad(E)=0.375 E(BOND)=560.517 E(ANGL)=198.072 | | E(DIHE)=1497.553 E(IMPR)=58.933 E(VDW )=1885.676 E(ELEC)=-20740.690 | | E(HARM)=0.000 E(CDIH)=0.424 E(NCS )=0.000 E(NOE )=50.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-16489.599 grad(E)=0.510 E(BOND)=560.651 E(ANGL)=198.163 | | E(DIHE)=1497.528 E(IMPR)=58.973 E(VDW )=1886.109 E(ELEC)=-20741.563 | | E(HARM)=0.000 E(CDIH)=0.453 E(NCS )=0.000 E(NOE )=50.087 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-16490.105 grad(E)=0.540 E(BOND)=560.643 E(ANGL)=198.114 | | E(DIHE)=1497.549 E(IMPR)=58.933 E(VDW )=1886.913 E(ELEC)=-20742.832 | | E(HARM)=0.000 E(CDIH)=0.431 E(NCS )=0.000 E(NOE )=50.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-16490.105 grad(E)=0.539 E(BOND)=560.643 E(ANGL)=198.114 | | E(DIHE)=1497.549 E(IMPR)=58.933 E(VDW )=1886.911 E(ELEC)=-20742.829 | | E(HARM)=0.000 E(CDIH)=0.431 E(NCS )=0.000 E(NOE )=50.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-16490.569 grad(E)=0.597 E(BOND)=560.608 E(ANGL)=197.892 | | E(DIHE)=1497.392 E(IMPR)=59.125 E(VDW )=1887.723 E(ELEC)=-20743.857 | | E(HARM)=0.000 E(CDIH)=0.388 E(NCS )=0.000 E(NOE )=50.160 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-16490.572 grad(E)=0.551 E(BOND)=560.602 E(ANGL)=197.904 | | E(DIHE)=1497.404 E(IMPR)=59.087 E(VDW )=1887.660 E(ELEC)=-20743.779 | | E(HARM)=0.000 E(CDIH)=0.391 E(NCS )=0.000 E(NOE )=50.159 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-16491.076 grad(E)=0.452 E(BOND)=560.844 E(ANGL)=197.690 | | E(DIHE)=1497.323 E(IMPR)=59.120 E(VDW )=1888.399 E(ELEC)=-20744.990 | | E(HARM)=0.000 E(CDIH)=0.391 E(NCS )=0.000 E(NOE )=50.147 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-16491.079 grad(E)=0.486 E(BOND)=560.874 E(ANGL)=197.678 | | E(DIHE)=1497.317 E(IMPR)=59.144 E(VDW )=1888.462 E(ELEC)=-20745.092 | | E(HARM)=0.000 E(CDIH)=0.391 E(NCS )=0.000 E(NOE )=50.147 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-16491.562 grad(E)=0.439 E(BOND)=561.401 E(ANGL)=197.622 | | E(DIHE)=1497.278 E(IMPR)=59.225 E(VDW )=1889.050 E(ELEC)=-20746.695 | | E(HARM)=0.000 E(CDIH)=0.434 E(NCS )=0.000 E(NOE )=50.122 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-16491.591 grad(E)=0.548 E(BOND)=561.597 E(ANGL)=197.628 | | E(DIHE)=1497.267 E(IMPR)=59.305 E(VDW )=1889.233 E(ELEC)=-20747.184 | | E(HARM)=0.000 E(CDIH)=0.448 E(NCS )=0.000 E(NOE )=50.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-16491.892 grad(E)=0.819 E(BOND)=562.138 E(ANGL)=197.700 | | E(DIHE)=1497.293 E(IMPR)=59.473 E(VDW )=1889.919 E(ELEC)=-20748.966 | | E(HARM)=0.000 E(CDIH)=0.458 E(NCS )=0.000 E(NOE )=50.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-16491.953 grad(E)=0.563 E(BOND)=561.957 E(ANGL)=197.664 | | E(DIHE)=1497.284 E(IMPR)=59.319 E(VDW )=1889.718 E(ELEC)=-20748.449 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=50.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-16492.419 grad(E)=0.371 E(BOND)=561.950 E(ANGL)=197.762 | | E(DIHE)=1497.233 E(IMPR)=59.144 E(VDW )=1890.166 E(ELEC)=-20749.189 | | E(HARM)=0.000 E(CDIH)=0.428 E(NCS )=0.000 E(NOE )=50.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-16492.460 grad(E)=0.455 E(BOND)=561.990 E(ANGL)=197.828 | | E(DIHE)=1497.213 E(IMPR)=59.141 E(VDW )=1890.347 E(ELEC)=-20749.479 | | E(HARM)=0.000 E(CDIH)=0.419 E(NCS )=0.000 E(NOE )=50.081 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-16492.889 grad(E)=0.360 E(BOND)=561.537 E(ANGL)=197.632 | | E(DIHE)=1497.142 E(IMPR)=59.039 E(VDW )=1890.704 E(ELEC)=-20749.428 | | E(HARM)=0.000 E(CDIH)=0.426 E(NCS )=0.000 E(NOE )=50.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-16492.935 grad(E)=0.470 E(BOND)=561.375 E(ANGL)=197.572 | | E(DIHE)=1497.112 E(IMPR)=59.061 E(VDW )=1890.869 E(ELEC)=-20749.402 | | E(HARM)=0.000 E(CDIH)=0.430 E(NCS )=0.000 E(NOE )=50.049 | | 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= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-16493.329 grad(E)=0.585 E(BOND)=561.220 E(ANGL)=197.272 | | E(DIHE)=1497.053 E(IMPR)=59.034 E(VDW )=1891.309 E(ELEC)=-20749.684 | | E(HARM)=0.000 E(CDIH)=0.450 E(NCS )=0.000 E(NOE )=50.016 | | 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= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-16493.341 grad(E)=0.498 E(BOND)=561.225 E(ANGL)=197.305 | | E(DIHE)=1497.061 E(IMPR)=59.000 E(VDW )=1891.244 E(ELEC)=-20749.644 | | E(HARM)=0.000 E(CDIH)=0.447 E(NCS )=0.000 E(NOE )=50.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-16493.645 grad(E)=0.616 E(BOND)=561.362 E(ANGL)=197.245 | | E(DIHE)=1496.996 E(IMPR)=59.078 E(VDW )=1891.668 E(ELEC)=-20750.432 | | E(HARM)=0.000 E(CDIH)=0.429 E(NCS )=0.000 E(NOE )=50.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-16493.666 grad(E)=0.490 E(BOND)=561.318 E(ANGL)=197.246 | | E(DIHE)=1497.009 E(IMPR)=59.012 E(VDW )=1891.582 E(ELEC)=-20750.275 | | E(HARM)=0.000 E(CDIH)=0.433 E(NCS )=0.000 E(NOE )=50.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-16494.047 grad(E)=0.402 E(BOND)=561.329 E(ANGL)=197.321 | | E(DIHE)=1496.981 E(IMPR)=58.945 E(VDW )=1891.889 E(ELEC)=-20750.925 | | E(HARM)=0.000 E(CDIH)=0.403 E(NCS )=0.000 E(NOE )=50.010 | | 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= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-16494.058 grad(E)=0.474 E(BOND)=561.348 E(ANGL)=197.347 | | E(DIHE)=1496.976 E(IMPR)=58.968 E(VDW )=1891.955 E(ELEC)=-20751.060 | | E(HARM)=0.000 E(CDIH)=0.397 E(NCS )=0.000 E(NOE )=50.010 | | 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= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-16494.416 grad(E)=0.473 E(BOND)=561.047 E(ANGL)=197.377 | | E(DIHE)=1496.940 E(IMPR)=58.839 E(VDW )=1892.258 E(ELEC)=-20751.303 | | E(HARM)=0.000 E(CDIH)=0.402 E(NCS )=0.000 E(NOE )=50.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-16494.416 grad(E)=0.488 E(BOND)=561.039 E(ANGL)=197.380 | | E(DIHE)=1496.938 E(IMPR)=58.841 E(VDW )=1892.269 E(ELEC)=-20751.312 | | E(HARM)=0.000 E(CDIH)=0.403 E(NCS )=0.000 E(NOE )=50.025 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-16494.735 grad(E)=0.489 E(BOND)=560.741 E(ANGL)=197.226 | | E(DIHE)=1496.856 E(IMPR)=58.826 E(VDW )=1892.579 E(ELEC)=-20751.436 | | E(HARM)=0.000 E(CDIH)=0.435 E(NCS )=0.000 E(NOE )=50.039 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-16494.739 grad(E)=0.440 E(BOND)=560.763 E(ANGL)=197.236 | | E(DIHE)=1496.864 E(IMPR)=58.806 E(VDW )=1892.548 E(ELEC)=-20751.424 | | E(HARM)=0.000 E(CDIH)=0.432 E(NCS )=0.000 E(NOE )=50.037 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-16495.085 grad(E)=0.340 E(BOND)=560.784 E(ANGL)=197.154 | | E(DIHE)=1496.813 E(IMPR)=58.731 E(VDW )=1892.740 E(ELEC)=-20751.787 | | E(HARM)=0.000 E(CDIH)=0.438 E(NCS )=0.000 E(NOE )=50.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-16495.133 grad(E)=0.454 E(BOND)=560.836 E(ANGL)=197.134 | | E(DIHE)=1496.786 E(IMPR)=58.758 E(VDW )=1892.846 E(ELEC)=-20751.981 | | E(HARM)=0.000 E(CDIH)=0.442 E(NCS )=0.000 E(NOE )=50.046 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-16495.418 grad(E)=0.646 E(BOND)=561.380 E(ANGL)=197.371 | | E(DIHE)=1496.808 E(IMPR)=58.806 E(VDW )=1893.028 E(ELEC)=-20753.277 | | E(HARM)=0.000 E(CDIH)=0.408 E(NCS )=0.000 E(NOE )=50.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-16495.442 grad(E)=0.503 E(BOND)=561.245 E(ANGL)=197.307 | | E(DIHE)=1496.803 E(IMPR)=58.744 E(VDW )=1892.987 E(ELEC)=-20752.998 | | E(HARM)=0.000 E(CDIH)=0.415 E(NCS )=0.000 E(NOE )=50.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-16495.765 grad(E)=0.419 E(BOND)=561.731 E(ANGL)=197.558 | | E(DIHE)=1496.795 E(IMPR)=58.694 E(VDW )=1893.089 E(ELEC)=-20754.086 | | E(HARM)=0.000 E(CDIH)=0.397 E(NCS )=0.000 E(NOE )=50.058 | | 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= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-16495.766 grad(E)=0.438 E(BOND)=561.757 E(ANGL)=197.572 | | E(DIHE)=1496.795 E(IMPR)=58.700 E(VDW )=1893.094 E(ELEC)=-20754.138 | | E(HARM)=0.000 E(CDIH)=0.396 E(NCS )=0.000 E(NOE )=50.058 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-16496.085 grad(E)=0.311 E(BOND)=561.919 E(ANGL)=197.525 | | E(DIHE)=1496.766 E(IMPR)=58.643 E(VDW )=1893.149 E(ELEC)=-20754.562 | | E(HARM)=0.000 E(CDIH)=0.416 E(NCS )=0.000 E(NOE )=50.058 | | 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= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-16496.140 grad(E)=0.405 E(BOND)=562.061 E(ANGL)=197.521 | | E(DIHE)=1496.751 E(IMPR)=58.675 E(VDW )=1893.185 E(ELEC)=-20754.821 | | E(HARM)=0.000 E(CDIH)=0.429 E(NCS )=0.000 E(NOE )=50.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-16496.521 grad(E)=0.345 E(BOND)=561.946 E(ANGL)=197.198 | | E(DIHE)=1496.748 E(IMPR)=58.623 E(VDW )=1893.231 E(ELEC)=-20754.782 | | E(HARM)=0.000 E(CDIH)=0.447 E(NCS )=0.000 E(NOE )=50.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-16496.534 grad(E)=0.405 E(BOND)=561.944 E(ANGL)=197.143 | | E(DIHE)=1496.748 E(IMPR)=58.640 E(VDW )=1893.242 E(ELEC)=-20754.772 | | E(HARM)=0.000 E(CDIH)=0.452 E(NCS )=0.000 E(NOE )=50.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0004 ----------------------- | Etotal =-16496.822 grad(E)=0.626 E(BOND)=561.958 E(ANGL)=197.081 | | E(DIHE)=1496.646 E(IMPR)=58.740 E(VDW )=1893.331 E(ELEC)=-20755.023 | | E(HARM)=0.000 E(CDIH)=0.403 E(NCS )=0.000 E(NOE )=50.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-16496.844 grad(E)=0.490 E(BOND)=561.933 E(ANGL)=197.083 | | E(DIHE)=1496.667 E(IMPR)=58.672 E(VDW )=1893.311 E(ELEC)=-20754.971 | | E(HARM)=0.000 E(CDIH)=0.413 E(NCS )=0.000 E(NOE )=50.048 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-16497.125 grad(E)=0.443 E(BOND)=562.004 E(ANGL)=197.229 | | E(DIHE)=1496.500 E(IMPR)=58.730 E(VDW )=1893.368 E(ELEC)=-20755.351 | | E(HARM)=0.000 E(CDIH)=0.389 E(NCS )=0.000 E(NOE )=50.006 | | 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= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-16497.128 grad(E)=0.405 E(BOND)=561.992 E(ANGL)=197.213 | | E(DIHE)=1496.514 E(IMPR)=58.709 E(VDW )=1893.363 E(ELEC)=-20755.319 | | E(HARM)=0.000 E(CDIH)=0.391 E(NCS )=0.000 E(NOE )=50.010 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-16497.388 grad(E)=0.332 E(BOND)=561.896 E(ANGL)=197.266 | | E(DIHE)=1496.450 E(IMPR)=58.723 E(VDW )=1893.357 E(ELEC)=-20755.468 | | E(HARM)=0.000 E(CDIH)=0.410 E(NCS )=0.000 E(NOE )=49.979 | | 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= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-16497.428 grad(E)=0.457 E(BOND)=561.872 E(ANGL)=197.315 | | E(DIHE)=1496.414 E(IMPR)=58.785 E(VDW )=1893.355 E(ELEC)=-20755.552 | | E(HARM)=0.000 E(CDIH)=0.421 E(NCS )=0.000 E(NOE )=49.961 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-16497.675 grad(E)=0.478 E(BOND)=561.638 E(ANGL)=197.277 | | E(DIHE)=1496.340 E(IMPR)=58.865 E(VDW )=1893.313 E(ELEC)=-20755.468 | | E(HARM)=0.000 E(CDIH)=0.447 E(NCS )=0.000 E(NOE )=49.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-16497.683 grad(E)=0.403 E(BOND)=561.664 E(ANGL)=197.277 | | E(DIHE)=1496.351 E(IMPR)=58.824 E(VDW )=1893.319 E(ELEC)=-20755.482 | | E(HARM)=0.000 E(CDIH)=0.443 E(NCS )=0.000 E(NOE )=49.921 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-16497.960 grad(E)=0.290 E(BOND)=561.390 E(ANGL)=197.139 | | E(DIHE)=1496.404 E(IMPR)=58.788 E(VDW )=1893.277 E(ELEC)=-20755.273 | | E(HARM)=0.000 E(CDIH)=0.427 E(NCS )=0.000 E(NOE )=49.888 | | 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= 190 ------ stepsize= 0.0002 ----------------------- | Etotal =-16498.031 grad(E)=0.391 E(BOND)=561.218 E(ANGL)=197.059 | | E(DIHE)=1496.450 E(IMPR)=58.819 E(VDW )=1893.247 E(ELEC)=-20755.099 | | E(HARM)=0.000 E(CDIH)=0.414 E(NCS )=0.000 E(NOE )=49.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0004 ----------------------- | Etotal =-16498.325 grad(E)=0.443 E(BOND)=561.111 E(ANGL)=197.184 | | E(DIHE)=1496.414 E(IMPR)=58.808 E(VDW )=1893.170 E(ELEC)=-20755.197 | | E(HARM)=0.000 E(CDIH)=0.403 E(NCS )=0.000 E(NOE )=49.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-16498.328 grad(E)=0.403 E(BOND)=561.113 E(ANGL)=197.168 | | E(DIHE)=1496.417 E(IMPR)=58.794 E(VDW )=1893.176 E(ELEC)=-20755.188 | | E(HARM)=0.000 E(CDIH)=0.404 E(NCS )=0.000 E(NOE )=49.788 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-16498.601 grad(E)=0.494 E(BOND)=561.340 E(ANGL)=197.380 | | E(DIHE)=1496.481 E(IMPR)=58.784 E(VDW )=1893.116 E(ELEC)=-20755.847 | | E(HARM)=0.000 E(CDIH)=0.420 E(NCS )=0.000 E(NOE )=49.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-16498.603 grad(E)=0.456 E(BOND)=561.317 E(ANGL)=197.359 | | E(DIHE)=1496.476 E(IMPR)=58.773 E(VDW )=1893.120 E(ELEC)=-20755.796 | | E(HARM)=0.000 E(CDIH)=0.418 E(NCS )=0.000 E(NOE )=49.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-16498.816 grad(E)=0.451 E(BOND)=561.611 E(ANGL)=197.510 | | E(DIHE)=1496.506 E(IMPR)=58.786 E(VDW )=1893.035 E(ELEC)=-20756.390 | | E(HARM)=0.000 E(CDIH)=0.428 E(NCS )=0.000 E(NOE )=49.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-16498.827 grad(E)=0.368 E(BOND)=561.547 E(ANGL)=197.476 | | E(DIHE)=1496.500 E(IMPR)=58.754 E(VDW )=1893.050 E(ELEC)=-20756.283 | | E(HARM)=0.000 E(CDIH)=0.426 E(NCS )=0.000 E(NOE )=49.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-16499.062 grad(E)=0.267 E(BOND)=561.560 E(ANGL)=197.411 | | E(DIHE)=1496.435 E(IMPR)=58.756 E(VDW )=1892.953 E(ELEC)=-20756.291 | | E(HARM)=0.000 E(CDIH)=0.409 E(NCS )=0.000 E(NOE )=49.707 | | 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= 198 ------ stepsize= 0.0002 ----------------------- | Etotal =-16499.155 grad(E)=0.372 E(BOND)=561.638 E(ANGL)=197.378 | | E(DIHE)=1496.364 E(IMPR)=58.817 E(VDW )=1892.845 E(ELEC)=-20756.298 | | E(HARM)=0.000 E(CDIH)=0.391 E(NCS )=0.000 E(NOE )=49.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0004 ----------------------- | Etotal =-16499.407 grad(E)=0.504 E(BOND)=561.715 E(ANGL)=197.368 | | E(DIHE)=1496.207 E(IMPR)=58.884 E(VDW )=1892.551 E(ELEC)=-20756.242 | | E(HARM)=0.000 E(CDIH)=0.404 E(NCS )=0.000 E(NOE )=49.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-16499.420 grad(E)=0.410 E(BOND)=561.686 E(ANGL)=197.361 | | E(DIHE)=1496.235 E(IMPR)=58.837 E(VDW )=1892.604 E(ELEC)=-20756.253 | | E(HARM)=0.000 E(CDIH)=0.401 E(NCS )=0.000 E(NOE )=49.708 | | 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 | ------------------------------------------------------------------------------- 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. = 0.035, #(violat.> 0.5)= 0 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.035, #(viol.> 0.5)= 0 of 793 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.035, #(violat.> 0.5)= 0 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.035, #(viol.> 0.5)= 0 of 793 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.035, #(violat.> 0.4)= 0 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.035, #(viol.> 0.4)= 0 of 793 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 695 ========== set-i-atoms 34 HIS HE1 set-j-atoms 40 HIS HB1 40 HIS HB2 R= 4.628 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.328 E(NOE)= 5.381 NOEPRI: RMS diff. = 0.035, #(violat.> 0.3)= 1 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.035, #(viol.> 0.3)= 1 of 793 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 84 ========== set-i-atoms 57 ALA HA set-j-atoms 58 GLU HN R= 2.943 NOE= 0.00 (- 0.00/+ 2.74) Delta= -0.203 E(NOE)= 2.052 ========== spectrum 1 restraint 144 ========== set-i-atoms 21 CYS HB2 set-j-atoms 34 HIS HE1 R= 4.022 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.292 E(NOE)= 4.250 ========== spectrum 1 restraint 283 ========== set-i-atoms 53 SER HN set-j-atoms 54 GLN HN R= 4.271 NOE= 0.00 (- 0.00/+ 4.07) Delta= -0.201 E(NOE)= 2.025 ========== spectrum 1 restraint 518 ========== set-i-atoms 31 LEU HG set-j-atoms 35 PHE HZ R= 3.765 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.285 E(NOE)= 4.057 ========== spectrum 1 restraint 695 ========== set-i-atoms 34 HIS HE1 set-j-atoms 40 HIS HB1 40 HIS HB2 R= 4.628 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.328 E(NOE)= 5.381 NOEPRI: RMS diff. = 0.035, #(violat.> 0.2)= 5 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.035, #(viol.> 0.2)= 5 of 793 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 5.00000 (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 5 ========== set-i-atoms 29 THR HA set-j-atoms 29 THR HB R= 2.986 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.126 E(NOE)= 0.796 ========== spectrum 1 restraint 33 ========== set-i-atoms 7 ASP HN set-j-atoms 7 ASP HB2 R= 3.326 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.116 E(NOE)= 0.673 ========== spectrum 1 restraint 37 ========== set-i-atoms 3 ASN HN set-j-atoms 3 ASN HB1 R= 3.363 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.193 E(NOE)= 1.867 ========== spectrum 1 restraint 42 ========== set-i-atoms 33 THR HA set-j-atoms 33 THR HB R= 2.994 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.164 E(NOE)= 1.338 ========== spectrum 1 restraint 64 ========== set-i-atoms 30 ASN HN set-j-atoms 30 ASN HB1 R= 3.447 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.177 E(NOE)= 1.572 ========== spectrum 1 restraint 74 ========== set-i-atoms 47 LEU HA set-j-atoms 47 LEU HB1 R= 2.962 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.162 E(NOE)= 1.318 ========== spectrum 1 restraint 82 ========== set-i-atoms 40 HIS HA set-j-atoms 43 ARG HN R= 3.282 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.142 E(NOE)= 1.005 ========== spectrum 1 restraint 84 ========== set-i-atoms 57 ALA HA set-j-atoms 58 GLU HN R= 2.943 NOE= 0.00 (- 0.00/+ 2.74) Delta= -0.203 E(NOE)= 2.052 ========== spectrum 1 restraint 93 ========== set-i-atoms 17 ARG HB1 set-j-atoms 18 CYS HN R= 3.633 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.113 E(NOE)= 0.638 ========== spectrum 1 restraint 109 ========== set-i-atoms 19 LEU HB1 set-j-atoms 19 LEU HG R= 2.966 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.136 E(NOE)= 0.918 ========== spectrum 1 restraint 132 ========== set-i-atoms 7 ASP HB1 set-j-atoms 10 LEU HB1 R= 5.654 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.154 E(NOE)= 1.185 ========== spectrum 1 restraint 144 ========== set-i-atoms 21 CYS HB2 set-j-atoms 34 HIS HE1 R= 4.022 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.292 E(NOE)= 4.250 ========== spectrum 1 restraint 152 ========== set-i-atoms 31 LEU HG set-j-atoms 32 LYS HN R= 4.527 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.177 E(NOE)= 1.570 ========== spectrum 1 restraint 185 ========== set-i-atoms 18 CYS HB1 set-j-atoms 31 LEU HG R= 5.480 NOE= 0.00 (- 0.00/+ 5.34) Delta= -0.140 E(NOE)= 0.985 ========== spectrum 1 restraint 283 ========== set-i-atoms 53 SER HN set-j-atoms 54 GLN HN R= 4.271 NOE= 0.00 (- 0.00/+ 4.07) Delta= -0.201 E(NOE)= 2.025 ========== spectrum 1 restraint 294 ========== set-i-atoms 5 GLU HN set-j-atoms 5 GLU HA R= 2.815 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.105 E(NOE)= 0.548 ========== spectrum 1 restraint 318 ========== set-i-atoms 26 ILE HN set-j-atoms 26 ILE HB R= 3.536 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.116 E(NOE)= 0.671 ========== spectrum 1 restraint 369 ========== set-i-atoms 17 ARG HN set-j-atoms 17 ARG HB2 R= 3.831 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.101 E(NOE)= 0.513 ========== spectrum 1 restraint 386 ========== set-i-atoms 24 TYR HN set-j-atoms 24 TYR HB1 R= 3.502 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.172 E(NOE)= 1.476 ========== spectrum 1 restraint 401 ========== set-i-atoms 5 GLU HB1 set-j-atoms 6 PHE HN R= 4.054 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.164 E(NOE)= 1.349 ========== spectrum 1 restraint 402 ========== set-i-atoms 5 GLU HB2 set-j-atoms 6 PHE HN R= 4.075 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.185 E(NOE)= 1.718 ========== spectrum 1 restraint 427 ========== set-i-atoms 46 GLN HN set-j-atoms 46 GLN HG1 R= 4.221 NOE= 0.00 (- 0.00/+ 4.07) Delta= -0.151 E(NOE)= 1.144 ========== spectrum 1 restraint 434 ========== set-i-atoms 44 LEU HN set-j-atoms 44 LEU HG R= 3.950 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.120 E(NOE)= 0.723 ========== spectrum 1 restraint 508 ========== set-i-atoms 40 HIS HD2 set-j-atoms 41 LYS HG2 R= 3.838 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.168 E(NOE)= 1.413 ========== spectrum 1 restraint 518 ========== set-i-atoms 31 LEU HG set-j-atoms 35 PHE HZ R= 3.765 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.285 E(NOE)= 4.057 ========== spectrum 1 restraint 530 ========== set-i-atoms 40 HIS HD2 set-j-atoms 44 LEU HD21 44 LEU HD22 44 LEU HD23 R= 4.824 NOE= 0.00 (- 0.00/+ 4.70) Delta= -0.124 E(NOE)= 0.768 ========== spectrum 1 restraint 695 ========== set-i-atoms 34 HIS HE1 set-j-atoms 40 HIS HB1 40 HIS HB2 R= 4.628 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.328 E(NOE)= 5.381 ========== spectrum 1 restraint 742 ========== set-i-atoms 42 LYS HG1 42 LYS HG2 set-j-atoms 44 LEU HN R= 4.831 NOE= 0.00 (- 0.00/+ 4.67) Delta= -0.161 E(NOE)= 1.292 NOEPRI: RMS diff. = 0.035, #(violat.> 0.1)= 28 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.035, #(viol.> 0.1)= 28 of 793 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 28.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.354070E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 46 overall scale = 200.0000 Number of dihedral angle restraints= 46 Number of violations greater than 5.000: 0 RMS deviation= 0.378 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.378451 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 5 CA | 5 CB ) 1.472 1.530 -0.058 0.852 250.000 ( 5 C | 6 N ) 1.254 1.329 -0.075 1.411 250.000 ( 21 CB | 21 SG ) 1.731 1.808 -0.077 1.464 250.000 ( 40 CG | 40 CD2 ) 1.292 1.354 -0.062 0.962 250.000 ( 40 CA | 40 C ) 1.467 1.525 -0.058 0.855 250.000 ( 53 N | 53 CA ) 1.393 1.458 -0.065 1.067 250.000 ( 53 C | 54 N ) 1.271 1.329 -0.058 0.847 250.000 ( 68 ZN1 | 34 NE2 ) 1.948 2.000 -0.052 0.688 250.000 ( 68 ZN1 | 40 NE2 ) 1.937 2.000 -0.063 0.980 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 9 RMS deviation= 0.020 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.201435E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 9.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 3 CA | 3 CB | 3 HB1 ) 103.829 109.283 -5.455 0.453 50.000 ( 5 CA | 5 CB | 5 HB1 ) 103.747 109.283 -5.537 0.467 50.000 ( 5 CA | 5 CB | 5 HB2 ) 102.972 109.283 -6.311 0.607 50.000 ( 5 C | 6 N | 6 CA ) 126.680 121.654 5.026 1.923 250.000 ( 5 C | 6 N | 6 HN ) 109.090 119.249 -10.159 1.572 50.000 ( 7 HN | 7 N | 7 CA ) 112.957 119.237 -6.280 0.601 50.000 ( 7 CA | 7 CB | 7 HB1 ) 114.583 109.283 5.300 0.428 50.000 ( 7 CA | 7 CB | 7 HB2 ) 104.147 109.283 -5.136 0.402 50.000 ( 10 CA | 10 CB | 10 HB2 ) 104.084 109.283 -5.199 0.412 50.000 ( 17 CA | 17 CB | 17 HB2 ) 103.503 109.283 -5.780 0.509 50.000 ( 21 CA | 21 CB | 21 HB2 ) 119.049 109.283 9.766 1.453 50.000 ( 21 HB2 | 21 CB | 21 SG ) 99.851 107.919 -8.068 0.991 50.000 ( 24 HN | 24 N | 24 CA ) 113.695 119.237 -5.542 0.468 50.000 ( 29 CB | 29 OG1 | 29 HG1 ) 102.980 109.500 -6.520 0.647 50.000 ( 34 ND1 | 34 CE1 | 34 HE1 ) 133.634 125.838 7.796 0.926 50.000 ( 34 HE1 | 34 CE1 | 34 NE2 ) 117.111 125.838 -8.727 1.160 50.000 ( 35 CA | 35 CB | 35 HB1 ) 103.312 109.283 -5.971 0.543 50.000 ( 36 HH21| 36 NH2 | 36 HH22) 114.880 120.002 -5.122 0.400 50.000 ( 40 HB2 | 40 CB | 40 CG ) 99.007 108.120 -9.113 1.265 50.000 ( 40 CG | 40 CD2 | 40 HD2 ) 120.702 126.403 -5.701 0.495 50.000 ( 41 CB | 41 CG | 41 HG2 ) 113.958 108.724 5.234 0.417 50.000 ( 41 HG1 | 41 CG | 41 HG2 ) 103.411 109.407 -5.996 0.548 50.000 ( 42 CB | 42 CG | 42 HG1 ) 102.639 108.724 -6.085 0.564 50.000 ( 46 HN | 46 N | 46 CA ) 113.580 119.237 -5.657 0.487 50.000 ( 46 CB | 46 CG | 46 HG1 ) 103.255 108.724 -5.468 0.455 50.000 ( 47 CA | 47 CB | 47 HB1 ) 101.979 109.283 -7.304 0.813 50.000 ( 53 N | 53 CA | 53 C ) 105.472 111.140 -5.667 2.446 250.000 ( 54 HN | 54 N | 54 CA ) 126.114 119.237 6.877 0.720 50.000 ( 53 C | 54 N | 54 HN ) 114.022 119.249 -5.227 0.416 50.000 ( 55 N | 55 CA | 55 HA ) 102.913 108.051 -5.138 0.402 50.000 ( 58 HN | 58 N | 58 CA ) 125.195 119.237 5.959 0.541 50.000 ( 57 C | 58 N | 58 HN ) 113.165 119.249 -6.084 0.564 50.000 ( 18 SG | 68 ZN1 | 40 NE2 ) 117.268 111.000 6.268 2.991 250.000 ( 21 SG | 68 ZN1 | 40 NE2 ) 100.587 111.000 -10.413 8.258 250.000 ( 34 NE2 | 68 ZN1 | 40 NE2 ) 104.963 111.800 -6.837 3.559 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 35 RMS deviation= 1.272 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.27224 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 35.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 14 CA | 14 C | 15 N | 15 CA ) -173.639 180.000 -6.361 1.232 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) 173.614 180.000 6.386 1.242 100.000 0 ( 36 CA | 36 C | 37 N | 37 CA ) 173.434 180.000 6.566 1.313 100.000 0 ( 40 CG | 40 CB | 40 ND1 | 40 CD2 ) -11.134 -0.024 11.111 11.281 300.000 0 ( 40 CD2 | 40 NE2 | 40 CG | 40 HD2 ) -5.522 0.005 5.527 2.792 300.000 0 ( 41 CA | 41 C | 42 N | 42 CA ) 171.142 180.000 8.858 2.390 100.000 0 ( 54 CA | 54 C | 55 N | 55 CA ) -173.443 180.000 -6.557 1.310 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 174.415 180.000 5.585 0.950 100.000 0 ( 61 CA | 61 C | 62 N | 62 CA ) -174.016 180.000 -5.984 1.091 100.000 0 ( 40 CG | 40 CD2 | 40 NE2 | 68 ZN1 ) 173.168 180.000 6.832 4.265 300.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 10 RMS deviation= 1.394 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.39364 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 10.0000 (real) X-PLOR> X-PLOR> if ($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: 1042 atoms have been selected out of 4288 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1042 atoms have been selected out of 4288 CONS>end X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 5815 exclusions, 2702 interactions(1-4) and 3113 GB exclusions NBONDS: found 76965 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-1927.985 grad(E)=2.593 E(BOND)=39.351 E(ANGL)=155.362 | | E(DIHE)=299.247 E(IMPR)=58.837 E(VDW )=-169.185 E(ELEC)=-2361.706 | | E(HARM)=0.000 E(CDIH)=0.401 E(NCS )=0.000 E(NOE )=49.708 | | 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 | ------------------------------------------------------------------------------- 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: 1042 atoms have been selected out of 4288 ASSFIL: file /u/lytle/bc019267/9valid/c108a/refined_input/refined_5.pdb opened. CWRITE: using atom subset. X-PLOR>!write coordinates sele= (all) output =$pdb.out.file.1 end X-PLOR> X-PLOR>stop CSTACK: size= 40000 used= 4288 current= 0 HEAP: maximum use= 2177588 current use= 822672 X-PLOR: total CPU time= 728.6100 s X-PLOR: entry time at 23:04:48 23-Mar-05 X-PLOR: exit time at 23:16:57 23-Mar-05