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 23:04:43 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_4.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_4.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_4.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_4.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_4.pdb" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 6898.32 COOR>REMARK E-NOE_restraints: 15.0114 COOR>REMARK E-CDIH_restraints: 0.75138 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.94576E-02 COOR>REMARK RMS-CDIH_restraints: 0.517796 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 2 8 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 23:01:33 created by user: COOR>ATOM 1 HA ASP 1 1.671 0.760 -1.896 1.00 0.00 COOR>ATOM 2 CB ASP 1 3.557 0.277 -0.996 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: waterrefine4.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 45.803000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -10.116000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 5.152000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -26.871000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 9.219000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -23.523000 X-PLOR>evaluate ($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= 1159(MAXA= 36000) NBOND= 1135(MAXB= 36000) NTHETA= 1948(MAXT= 36000) NGRP= 109(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= 1807(MAXA= 36000) NBOND= 1567(MAXB= 36000) NTHETA= 2164(MAXT= 36000) NGRP= 325(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= 1216(MAXA= 36000) NBOND= 1173(MAXB= 36000) NTHETA= 1967(MAXT= 36000) NGRP= 128(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= 1864(MAXA= 36000) NBOND= 1605(MAXB= 36000) NTHETA= 2183(MAXT= 36000) NGRP= 344(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= 1216(MAXA= 36000) NBOND= 1173(MAXB= 36000) NTHETA= 1967(MAXT= 36000) NGRP= 128(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= 1864(MAXA= 36000) NBOND= 1605(MAXB= 36000) NTHETA= 2183(MAXT= 36000) NGRP= 344(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= 1327(MAXA= 36000) NBOND= 1247(MAXB= 36000) NTHETA= 2004(MAXT= 36000) NGRP= 165(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= 1975(MAXA= 36000) NBOND= 1679(MAXB= 36000) NTHETA= 2220(MAXT= 36000) NGRP= 381(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= 1426(MAXA= 36000) NBOND= 1313(MAXB= 36000) NTHETA= 2037(MAXT= 36000) NGRP= 198(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= 2074(MAXA= 36000) NBOND= 1745(MAXB= 36000) NTHETA= 2253(MAXT= 36000) NGRP= 414(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= 1468(MAXA= 36000) NBOND= 1341(MAXB= 36000) NTHETA= 2051(MAXT= 36000) NGRP= 212(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= 2116(MAXA= 36000) NBOND= 1773(MAXB= 36000) NTHETA= 2267(MAXT= 36000) NGRP= 428(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= 1471(MAXA= 36000) NBOND= 1343(MAXB= 36000) NTHETA= 2052(MAXT= 36000) NGRP= 213(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1549(MAXA= 36000) NBOND= 1395(MAXB= 36000) NTHETA= 2078(MAXT= 36000) NGRP= 239(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= 2197(MAXA= 36000) NBOND= 1827(MAXB= 36000) NTHETA= 2294(MAXT= 36000) NGRP= 455(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= 1744(MAXA= 36000) NBOND= 1525(MAXB= 36000) NTHETA= 2143(MAXT= 36000) NGRP= 304(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= 2392(MAXA= 36000) NBOND= 1957(MAXB= 36000) NTHETA= 2359(MAXT= 36000) NGRP= 520(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= 1789(MAXA= 36000) NBOND= 1555(MAXB= 36000) NTHETA= 2158(MAXT= 36000) NGRP= 319(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1879(MAXA= 36000) NBOND= 1615(MAXB= 36000) NTHETA= 2188(MAXT= 36000) NGRP= 349(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= 2527(MAXA= 36000) NBOND= 2047(MAXB= 36000) NTHETA= 2404(MAXT= 36000) NGRP= 565(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= 2152(MAXA= 36000) NBOND= 1797(MAXB= 36000) NTHETA= 2279(MAXT= 36000) NGRP= 440(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= 2800(MAXA= 36000) NBOND= 2229(MAXB= 36000) NTHETA= 2495(MAXT= 36000) NGRP= 656(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= 2281(MAXA= 36000) NBOND= 1883(MAXB= 36000) NTHETA= 2322(MAXT= 36000) NGRP= 483(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= 2929(MAXA= 36000) NBOND= 2315(MAXB= 36000) NTHETA= 2538(MAXT= 36000) NGRP= 699(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= 2281(MAXA= 36000) NBOND= 1883(MAXB= 36000) NTHETA= 2322(MAXT= 36000) NGRP= 483(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= 2929(MAXA= 36000) NBOND= 2315(MAXB= 36000) NTHETA= 2538(MAXT= 36000) NGRP= 699(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= 2518(MAXA= 36000) NBOND= 2041(MAXB= 36000) NTHETA= 2401(MAXT= 36000) NGRP= 562(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= 3166(MAXA= 36000) NBOND= 2473(MAXB= 36000) NTHETA= 2617(MAXT= 36000) NGRP= 778(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= 2518(MAXA= 36000) NBOND= 2041(MAXB= 36000) NTHETA= 2401(MAXT= 36000) NGRP= 562(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= 3166(MAXA= 36000) NBOND= 2473(MAXB= 36000) NTHETA= 2617(MAXT= 36000) NGRP= 778(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= 2701(MAXA= 36000) NBOND= 2163(MAXB= 36000) NTHETA= 2462(MAXT= 36000) NGRP= 623(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= 3349(MAXA= 36000) NBOND= 2595(MAXB= 36000) NTHETA= 2678(MAXT= 36000) NGRP= 839(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= 2815(MAXA= 36000) NBOND= 2239(MAXB= 36000) NTHETA= 2500(MAXT= 36000) NGRP= 661(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= 3463(MAXA= 36000) NBOND= 2671(MAXB= 36000) NTHETA= 2716(MAXT= 36000) NGRP= 877(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= 2851(MAXA= 36000) NBOND= 2263(MAXB= 36000) NTHETA= 2512(MAXT= 36000) NGRP= 673(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= 3499(MAXA= 36000) NBOND= 2695(MAXB= 36000) NTHETA= 2728(MAXT= 36000) NGRP= 889(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= 3049(MAXA= 36000) NBOND= 2395(MAXB= 36000) NTHETA= 2578(MAXT= 36000) NGRP= 739(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= 3697(MAXA= 36000) NBOND= 2827(MAXB= 36000) NTHETA= 2794(MAXT= 36000) NGRP= 955(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= 3196(MAXA= 36000) NBOND= 2493(MAXB= 36000) NTHETA= 2627(MAXT= 36000) NGRP= 788(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= 3844(MAXA= 36000) NBOND= 2925(MAXB= 36000) NTHETA= 2843(MAXT= 36000) NGRP= 1004(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= 3223(MAXA= 36000) NBOND= 2511(MAXB= 36000) NTHETA= 2636(MAXT= 36000) NGRP= 797(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= 3871(MAXA= 36000) NBOND= 2943(MAXB= 36000) NTHETA= 2852(MAXT= 36000) NGRP= 1013(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= 3475(MAXA= 36000) NBOND= 2679(MAXB= 36000) NTHETA= 2720(MAXT= 36000) NGRP= 881(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= 4123(MAXA= 36000) NBOND= 3111(MAXB= 36000) NTHETA= 2936(MAXT= 36000) NGRP= 1097(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= 3475(MAXA= 36000) NBOND= 2679(MAXB= 36000) NTHETA= 2720(MAXT= 36000) NGRP= 881(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= 4123(MAXA= 36000) NBOND= 3111(MAXB= 36000) NTHETA= 2936(MAXT= 36000) NGRP= 1097(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= 3580(MAXA= 36000) NBOND= 2749(MAXB= 36000) NTHETA= 2755(MAXT= 36000) NGRP= 916(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3619(MAXA= 36000) NBOND= 2775(MAXB= 36000) NTHETA= 2768(MAXT= 36000) NGRP= 929(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= 4267(MAXA= 36000) NBOND= 3207(MAXB= 36000) NTHETA= 2984(MAXT= 36000) NGRP= 1145(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= 3631(MAXA= 36000) NBOND= 2783(MAXB= 36000) NTHETA= 2772(MAXT= 36000) NGRP= 933(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= 4279(MAXA= 36000) NBOND= 3215(MAXB= 36000) NTHETA= 2988(MAXT= 36000) NGRP= 1149(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= 3883(MAXA= 36000) NBOND= 2951(MAXB= 36000) NTHETA= 2856(MAXT= 36000) NGRP= 1017(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= 4531(MAXA= 36000) NBOND= 3383(MAXB= 36000) NTHETA= 3072(MAXT= 36000) NGRP= 1233(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= 4018(MAXA= 36000) NBOND= 3041(MAXB= 36000) NTHETA= 2901(MAXT= 36000) NGRP= 1062(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= 4666(MAXA= 36000) NBOND= 3473(MAXB= 36000) NTHETA= 3117(MAXT= 36000) NGRP= 1278(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= 4018(MAXA= 36000) NBOND= 3041(MAXB= 36000) NTHETA= 2901(MAXT= 36000) NGRP= 1062(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= 4666(MAXA= 36000) NBOND= 3473(MAXB= 36000) NTHETA= 3117(MAXT= 36000) NGRP= 1278(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= 4084(MAXA= 36000) NBOND= 3085(MAXB= 36000) NTHETA= 2923(MAXT= 36000) NGRP= 1084(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= 4732(MAXA= 36000) NBOND= 3517(MAXB= 36000) NTHETA= 3139(MAXT= 36000) NGRP= 1300(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= 4090(MAXA= 36000) NBOND= 3089(MAXB= 36000) NTHETA= 2925(MAXT= 36000) NGRP= 1086(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= 4738(MAXA= 36000) NBOND= 3521(MAXB= 36000) NTHETA= 3141(MAXT= 36000) NGRP= 1302(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= 4090(MAXA= 36000) NBOND= 3089(MAXB= 36000) NTHETA= 2925(MAXT= 36000) NGRP= 1086(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= 4738(MAXA= 36000) NBOND= 3521(MAXB= 36000) NTHETA= 3141(MAXT= 36000) NGRP= 1302(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= 4090(MAXA= 36000) NBOND= 3089(MAXB= 36000) NTHETA= 2925(MAXT= 36000) NGRP= 1086(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= 4738(MAXA= 36000) NBOND= 3521(MAXB= 36000) NTHETA= 3141(MAXT= 36000) NGRP= 1302(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= 4090(MAXA= 36000) NBOND= 3089(MAXB= 36000) NTHETA= 2925(MAXT= 36000) NGRP= 1086(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= 4738(MAXA= 36000) NBOND= 3521(MAXB= 36000) NTHETA= 3141(MAXT= 36000) NGRP= 1302(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= 4090(MAXA= 36000) NBOND= 3089(MAXB= 36000) NTHETA= 2925(MAXT= 36000) NGRP= 1086(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= 4738(MAXA= 36000) NBOND= 3521(MAXB= 36000) NTHETA= 3141(MAXT= 36000) NGRP= 1302(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= 4090(MAXA= 36000) NBOND= 3089(MAXB= 36000) NTHETA= 2925(MAXT= 36000) NGRP= 1086(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= 4738(MAXA= 36000) NBOND= 3521(MAXB= 36000) NTHETA= 3141(MAXT= 36000) NGRP= 1302(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= 4090(MAXA= 36000) NBOND= 3089(MAXB= 36000) NTHETA= 2925(MAXT= 36000) NGRP= 1086(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= 4738(MAXA= 36000) NBOND= 3521(MAXB= 36000) NTHETA= 3141(MAXT= 36000) NGRP= 1302(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= 4090(MAXA= 36000) NBOND= 3089(MAXB= 36000) NTHETA= 2925(MAXT= 36000) NGRP= 1086(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= 4738(MAXA= 36000) NBOND= 3521(MAXB= 36000) NTHETA= 3141(MAXT= 36000) NGRP= 1302(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= 4090(MAXA= 36000) NBOND= 3089(MAXB= 36000) NTHETA= 2925(MAXT= 36000) NGRP= 1086(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= 4738(MAXA= 36000) NBOND= 3521(MAXB= 36000) NTHETA= 3141(MAXT= 36000) NGRP= 1302(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= 4090(MAXA= 36000) NBOND= 3089(MAXB= 36000) NTHETA= 2925(MAXT= 36000) NGRP= 1086(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= 4090(MAXA= 36000) NBOND= 3089(MAXB= 36000) NTHETA= 2925(MAXT= 36000) NGRP= 1086(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 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 %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 4090 SELRPN: 0 atoms have been selected out of 4090 %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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 %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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 0 atoms have been selected out of 4090 %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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 %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 4090 SELRPN: 1 atoms have been selected out of 4090 %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 4090 SELRPN: 1 atoms have been selected out of 4090 %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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 %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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 %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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 %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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 0 atoms have been selected out of 4090 %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 4090 SELRPN: 0 atoms have been selected out of 4090 %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 4090 SELRPN: 1 atoms have been selected out of 4090 %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 4090 SELRPN: 1 atoms have been selected out of 4090 %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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 6 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 0 atoms have been selected out of 4090 %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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 0 atoms have been selected out of 4090 %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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 6 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 6 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 0 atoms have been selected out of 4090 %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 4090 SELRPN: 1 atoms have been selected out of 4090 %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 4090 SELRPN: 1 atoms have been selected out of 4090 %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 4090 SELRPN: 2 atoms have been selected out of 4090 %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 4090 SELRPN: 2 atoms have been selected out of 4090 %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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 %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 4090 SELRPN: 1 atoms have been selected out of 4090 %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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 6 atoms have been selected out of 4090 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 4090 SELRPN: 6 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 6 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 6 atoms have been selected out of 4090 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 4090 SELRPN: 6 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 6 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 6 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 6 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 3 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 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 4090 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4090 force-constant= 1 -130 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4090 force-constant= 1 146 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4090 force-constant= 1 -74 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4090 force-constant= 1 134 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4090 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4090 force-constant= 1 -32 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4090 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4090 force-constant= 1 -30 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4090 force-constant= 1 -128 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4090 force-constant= 1 156 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4090 force-constant= 1 -130 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4090 force-constant= 1 145 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4090 force-constant= 1 -122 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4090 force-constant= 1 159 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4090 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4090 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4090 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4090 force-constant= 1 -38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4090 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4090 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4090 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4090 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4090 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4090 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4090 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4090 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4090 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4090 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4090 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4090 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4090 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4090 force-constant= 1 -46 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4090 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4090 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4090 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4090 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4090 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4090 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4090 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4090 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4090 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4090 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4090 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4090 force-constant= 1 -35 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4090 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4090 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4090 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3048 atoms have been selected out of 4090 SELRPN: 3048 atoms have been selected out of 4090 SELRPN: 3048 atoms have been selected out of 4090 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4090 SELRPN: 1042 atoms have been selected out of 4090 SELRPN: 1042 atoms have been selected out of 4090 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 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 4090 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9144 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 8863 exclusions, 2702 interactions(1-4) and 6161 GB exclusions NBONDS: found 366679 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-7257.855 grad(E)=17.499 E(BOND)=241.755 E(ANGL)=269.067 | | E(DIHE)=500.851 E(IMPR)=50.412 E(VDW )=1058.890 E(ELEC)=-9394.594 | | E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=15.011 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-7344.711 grad(E)=16.288 E(BOND)=247.187 E(ANGL)=276.923 | | E(DIHE)=500.851 E(IMPR)=50.412 E(VDW )=1050.816 E(ELEC)=-9486.663 | | E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=15.011 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-7448.832 grad(E)=15.964 E(BOND)=321.294 E(ANGL)=381.275 | | E(DIHE)=500.851 E(IMPR)=50.412 E(VDW )=1029.117 E(ELEC)=-9747.544 | | E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=15.011 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-7586.742 grad(E)=15.110 E(BOND)=427.773 E(ANGL)=315.930 | | E(DIHE)=500.851 E(IMPR)=50.412 E(VDW )=1011.150 E(ELEC)=-9908.621 | | E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=15.011 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-7643.348 grad(E)=15.331 E(BOND)=616.924 E(ANGL)=277.086 | | E(DIHE)=500.851 E(IMPR)=50.412 E(VDW )=992.135 E(ELEC)=-10096.519 | | E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=15.011 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-7824.874 grad(E)=15.052 E(BOND)=649.351 E(ANGL)=279.016 | | E(DIHE)=500.851 E(IMPR)=50.412 E(VDW )=994.800 E(ELEC)=-10315.068 | | E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=15.011 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-7949.103 grad(E)=16.294 E(BOND)=899.230 E(ANGL)=295.308 | | E(DIHE)=500.851 E(IMPR)=50.412 E(VDW )=1011.841 E(ELEC)=-10722.508 | | E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=15.011 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-8268.517 grad(E)=18.139 E(BOND)=788.891 E(ANGL)=337.810 | | E(DIHE)=500.851 E(IMPR)=50.412 E(VDW )=1049.963 E(ELEC)=-11012.207 | | E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=15.011 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-8269.104 grad(E)=18.429 E(BOND)=789.039 E(ANGL)=347.061 | | E(DIHE)=500.851 E(IMPR)=50.412 E(VDW )=1052.740 E(ELEC)=-11024.969 | | E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=15.011 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-8606.764 grad(E)=16.955 E(BOND)=781.474 E(ANGL)=341.413 | | E(DIHE)=500.851 E(IMPR)=50.412 E(VDW )=1099.930 E(ELEC)=-11396.607 | | E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=15.011 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-8608.319 grad(E)=16.681 E(BOND)=774.566 E(ANGL)=328.630 | | E(DIHE)=500.851 E(IMPR)=50.412 E(VDW )=1095.404 E(ELEC)=-11373.945 | | E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=15.011 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-8739.776 grad(E)=15.634 E(BOND)=569.246 E(ANGL)=309.935 | | E(DIHE)=500.851 E(IMPR)=50.412 E(VDW )=1086.905 E(ELEC)=-11272.888 | | E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=15.011 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-8745.147 grad(E)=15.159 E(BOND)=593.963 E(ANGL)=295.559 | | E(DIHE)=500.851 E(IMPR)=50.412 E(VDW )=1088.013 E(ELEC)=-11289.708 | | E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=15.011 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-8805.070 grad(E)=14.780 E(BOND)=517.952 E(ANGL)=279.963 | | E(DIHE)=500.851 E(IMPR)=50.412 E(VDW )=1084.668 E(ELEC)=-11254.679 | | E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=15.011 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-8821.394 grad(E)=15.068 E(BOND)=471.320 E(ANGL)=282.651 | | E(DIHE)=500.851 E(IMPR)=50.412 E(VDW )=1082.219 E(ELEC)=-11224.611 | | E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=15.011 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-8872.298 grad(E)=15.306 E(BOND)=413.556 E(ANGL)=352.492 | | E(DIHE)=500.851 E(IMPR)=50.412 E(VDW )=1072.242 E(ELEC)=-11277.614 | | E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=15.011 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-8875.376 grad(E)=14.992 E(BOND)=422.357 E(ANGL)=328.703 | | E(DIHE)=500.851 E(IMPR)=50.412 E(VDW )=1073.925 E(ELEC)=-11267.387 | | E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=15.011 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-8951.971 grad(E)=14.881 E(BOND)=382.956 E(ANGL)=326.854 | | E(DIHE)=500.851 E(IMPR)=50.412 E(VDW )=1069.222 E(ELEC)=-11298.030 | | E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=15.011 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0013 ----------------------- | Etotal =-9035.991 grad(E)=15.716 E(BOND)=374.781 E(ANGL)=332.652 | | E(DIHE)=500.851 E(IMPR)=50.412 E(VDW )=1066.684 E(ELEC)=-11377.135 | | E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=15.011 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-9215.178 grad(E)=16.114 E(BOND)=496.270 E(ANGL)=310.208 | | E(DIHE)=500.851 E(IMPR)=50.412 E(VDW )=1047.064 E(ELEC)=-11635.745 | | E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=15.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 366895 intra-atom interactions --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-9217.398 grad(E)=16.405 E(BOND)=520.679 E(ANGL)=316.872 | | E(DIHE)=500.851 E(IMPR)=50.412 E(VDW )=1046.412 E(ELEC)=-11668.387 | | E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=15.011 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-9311.057 grad(E)=15.742 E(BOND)=773.535 E(ANGL)=310.988 | | E(DIHE)=500.851 E(IMPR)=50.412 E(VDW )=1023.213 E(ELEC)=-11985.819 | | E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=15.011 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-9340.223 grad(E)=14.860 E(BOND)=662.789 E(ANGL)=283.376 | | E(DIHE)=500.851 E(IMPR)=50.412 E(VDW )=1028.683 E(ELEC)=-11882.096 | | E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=15.011 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-9377.420 grad(E)=14.676 E(BOND)=616.447 E(ANGL)=282.436 | | E(DIHE)=500.851 E(IMPR)=50.412 E(VDW )=1025.198 E(ELEC)=-11868.527 | | E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=15.011 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0004 ----------------------- | Etotal =-9395.361 grad(E)=14.926 E(BOND)=578.536 E(ANGL)=288.840 | | E(DIHE)=500.851 E(IMPR)=50.412 E(VDW )=1020.951 E(ELEC)=-11850.714 | | E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=15.011 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-9438.335 grad(E)=15.366 E(BOND)=521.109 E(ANGL)=315.225 | | E(DIHE)=500.851 E(IMPR)=50.412 E(VDW )=1027.410 E(ELEC)=-11869.105 | | E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=15.011 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-9440.971 grad(E)=15.040 E(BOND)=529.593 E(ANGL)=302.010 | | E(DIHE)=500.851 E(IMPR)=50.412 E(VDW )=1025.900 E(ELEC)=-11865.500 | | E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=15.011 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-9504.570 grad(E)=15.112 E(BOND)=494.920 E(ANGL)=316.256 | | E(DIHE)=500.851 E(IMPR)=50.412 E(VDW )=1044.528 E(ELEC)=-11927.299 | | E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=15.011 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-9514.637 grad(E)=15.543 E(BOND)=489.601 E(ANGL)=336.103 | | E(DIHE)=500.851 E(IMPR)=50.412 E(VDW )=1059.567 E(ELEC)=-11966.935 | | E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=15.011 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-9575.449 grad(E)=14.964 E(BOND)=466.796 E(ANGL)=297.967 | | E(DIHE)=500.851 E(IMPR)=50.412 E(VDW )=1077.669 E(ELEC)=-11984.906 | | E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=15.011 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-9576.640 grad(E)=14.819 E(BOND)=467.988 E(ANGL)=295.796 | | E(DIHE)=500.851 E(IMPR)=50.412 E(VDW )=1075.250 E(ELEC)=-11982.700 | | E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=15.011 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-9613.209 grad(E)=14.696 E(BOND)=474.141 E(ANGL)=289.364 | | E(DIHE)=500.851 E(IMPR)=50.412 E(VDW )=1078.505 E(ELEC)=-12022.244 | | E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=15.011 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0010 ----------------------- | Etotal =-9661.873 grad(E)=15.231 E(BOND)=528.347 E(ANGL)=295.326 | | E(DIHE)=500.851 E(IMPR)=50.412 E(VDW )=1091.093 E(ELEC)=-12143.665 | | E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=15.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 367092 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-9696.840 grad(E)=16.169 E(BOND)=688.257 E(ANGL)=346.203 | | E(DIHE)=500.851 E(IMPR)=50.412 E(VDW )=1112.721 E(ELEC)=-12411.048 | | E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=15.011 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0002 ----------------------- | Etotal =-9717.137 grad(E)=15.136 E(BOND)=618.418 E(ANGL)=306.713 | | E(DIHE)=500.851 E(IMPR)=50.412 E(VDW )=1103.661 E(ELEC)=-12312.956 | | E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=15.011 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0004 ----------------------- | Etotal =-9784.689 grad(E)=14.954 E(BOND)=592.685 E(ANGL)=302.056 | | E(DIHE)=500.851 E(IMPR)=50.412 E(VDW )=1117.057 E(ELEC)=-12363.513 | | E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=15.011 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-9801.397 grad(E)=15.551 E(BOND)=585.961 E(ANGL)=319.343 | | E(DIHE)=500.851 E(IMPR)=50.412 E(VDW )=1129.169 E(ELEC)=-12402.896 | | E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=15.011 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0004 ----------------------- | Etotal =-9881.263 grad(E)=15.397 E(BOND)=618.052 E(ANGL)=321.011 | | E(DIHE)=500.851 E(IMPR)=50.412 E(VDW )=1179.492 E(ELEC)=-12566.843 | | E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=15.011 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-9883.522 grad(E)=15.195 E(BOND)=607.712 E(ANGL)=314.272 | | E(DIHE)=500.851 E(IMPR)=50.412 E(VDW )=1171.602 E(ELEC)=-12544.134 | | E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=15.011 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-9927.804 grad(E)=14.895 E(BOND)=545.119 E(ANGL)=290.754 | | E(DIHE)=500.851 E(IMPR)=50.412 E(VDW )=1179.850 E(ELEC)=-12510.553 | | E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=15.011 | | 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 | ------------------------------------------------------------------------------- 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 4090 X-PLOR> vector do (refx=x) (all) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (refy=y) (all) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (refz=z) (all) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1548 atoms have been selected out of 4090 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4090 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4090 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4090 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4090 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4090 SELRPN: 0 atoms have been selected out of 4090 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 12270 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 8863 exclusions, 2702 interactions(1-4) and 6161 GB exclusions NBONDS: found 367209 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 =-9927.804 grad(E)=14.895 E(BOND)=545.119 E(ANGL)=290.754 | | E(DIHE)=500.851 E(IMPR)=50.412 E(VDW )=1179.850 E(ELEC)=-12510.553 | | E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=15.011 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-9920.461 grad(E)=14.506 E(BOND)=533.887 E(ANGL)=289.379 | | E(DIHE)=500.803 E(IMPR)=72.491 E(VDW )=1178.525 E(ELEC)=-12511.250 | | E(HARM)=0.001 E(CDIH)=0.740 E(NCS )=0.000 E(NOE )=14.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-9908.316 grad(E)=14.813 E(BOND)=543.205 E(ANGL)=290.520 | | E(DIHE)=500.843 E(IMPR)=72.406 E(VDW )=1179.627 E(ELEC)=-12510.670 | | E(HARM)=0.000 E(CDIH)=0.749 E(NCS )=0.000 E(NOE )=15.003 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-9927.876 grad(E)=14.893 E(BOND)=545.064 E(ANGL)=290.747 | | E(DIHE)=500.851 E(IMPR)=50.412 E(VDW )=1179.844 E(ELEC)=-12510.556 | | E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=15.011 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.092 grad(E)=14.863 E(BOND)=544.133 E(ANGL)=290.634 | | E(DIHE)=500.847 E(IMPR)=50.414 E(VDW )=1179.735 E(ELEC)=-12510.613 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.007 | | 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= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-9907.712 grad(E)=14.828 E(BOND)=543.669 E(ANGL)=290.577 | | E(DIHE)=500.845 E(IMPR)=72.402 E(VDW )=1179.681 E(ELEC)=-12510.642 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.096 grad(E)=14.863 E(BOND)=544.130 E(ANGL)=290.633 | | E(DIHE)=500.847 E(IMPR)=50.414 E(VDW )=1179.735 E(ELEC)=-12510.613 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.007 | | 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= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-9907.412 grad(E)=14.835 E(BOND)=543.899 E(ANGL)=290.605 | | E(DIHE)=500.846 E(IMPR)=72.400 E(VDW )=1179.708 E(ELEC)=-12510.628 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.006 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.097 grad(E)=14.863 E(BOND)=544.129 E(ANGL)=290.633 | | E(DIHE)=500.847 E(IMPR)=50.414 E(VDW )=1179.735 E(ELEC)=-12510.613 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.007 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.247 grad(E)=14.859 E(BOND)=544.014 E(ANGL)=290.619 | | E(DIHE)=500.847 E(IMPR)=50.414 E(VDW )=1179.721 E(ELEC)=-12510.621 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.007 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9907.338 grad(E)=14.837 E(BOND)=543.957 E(ANGL)=290.612 | | E(DIHE)=500.846 E(IMPR)=72.400 E(VDW )=1179.715 E(ELEC)=-12510.624 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.006 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.247 grad(E)=14.859 E(BOND)=544.014 E(ANGL)=290.619 | | E(DIHE)=500.847 E(IMPR)=50.414 E(VDW )=1179.721 E(ELEC)=-12510.621 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.007 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.285 grad(E)=14.858 E(BOND)=543.986 E(ANGL)=290.616 | | E(DIHE)=500.847 E(IMPR)=50.415 E(VDW )=1179.718 E(ELEC)=-12510.622 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.007 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-9907.319 grad(E)=14.838 E(BOND)=543.971 E(ANGL)=290.614 | | E(DIHE)=500.847 E(IMPR)=72.399 E(VDW )=1179.716 E(ELEC)=-12510.623 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.006 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.285 grad(E)=14.858 E(BOND)=543.986 E(ANGL)=290.616 | | E(DIHE)=500.847 E(IMPR)=50.415 E(VDW )=1179.718 E(ELEC)=-12510.622 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.007 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.294 grad(E)=14.858 E(BOND)=543.978 E(ANGL)=290.615 | | E(DIHE)=500.847 E(IMPR)=50.415 E(VDW )=1179.717 E(ELEC)=-12510.623 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.007 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.299 grad(E)=14.858 E(BOND)=543.975 E(ANGL)=290.614 | | E(DIHE)=500.847 E(IMPR)=50.415 E(VDW )=1179.717 E(ELEC)=-12510.623 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.006 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.301 grad(E)=14.858 E(BOND)=543.973 E(ANGL)=290.614 | | E(DIHE)=500.847 E(IMPR)=50.415 E(VDW )=1179.717 E(ELEC)=-12510.623 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.006 | | 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= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-9907.318 grad(E)=14.838 E(BOND)=543.972 E(ANGL)=290.614 | | E(DIHE)=500.847 E(IMPR)=72.399 E(VDW )=1179.717 E(ELEC)=-12510.623 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.006 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.301 grad(E)=14.858 E(BOND)=543.973 E(ANGL)=290.614 | | E(DIHE)=500.847 E(IMPR)=50.415 E(VDW )=1179.717 E(ELEC)=-12510.623 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.006 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.301 grad(E)=14.858 E(BOND)=543.973 E(ANGL)=290.614 | | E(DIHE)=500.847 E(IMPR)=50.415 E(VDW )=1179.717 E(ELEC)=-12510.623 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.006 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-9907.317 grad(E)=14.838 E(BOND)=543.973 E(ANGL)=290.614 | | E(DIHE)=500.847 E(IMPR)=72.399 E(VDW )=1179.717 E(ELEC)=-12510.623 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.301 grad(E)=14.858 E(BOND)=543.973 E(ANGL)=290.614 | | E(DIHE)=500.847 E(IMPR)=50.415 E(VDW )=1179.717 E(ELEC)=-12510.623 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.006 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.301 grad(E)=14.858 E(BOND)=543.973 E(ANGL)=290.614 | | E(DIHE)=500.847 E(IMPR)=50.415 E(VDW )=1179.717 E(ELEC)=-12510.623 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.006 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-9907.317 grad(E)=14.838 E(BOND)=543.973 E(ANGL)=290.614 | | E(DIHE)=500.847 E(IMPR)=72.399 E(VDW )=1179.717 E(ELEC)=-12510.623 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.301 grad(E)=14.858 E(BOND)=543.973 E(ANGL)=290.614 | | E(DIHE)=500.847 E(IMPR)=50.415 E(VDW )=1179.717 E(ELEC)=-12510.623 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.006 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.302 grad(E)=14.858 E(BOND)=543.973 E(ANGL)=290.614 | | E(DIHE)=500.847 E(IMPR)=50.415 E(VDW )=1179.717 E(ELEC)=-12510.623 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.006 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.302 grad(E)=14.858 E(BOND)=543.973 E(ANGL)=290.614 | | E(DIHE)=500.847 E(IMPR)=50.415 E(VDW )=1179.717 E(ELEC)=-12510.623 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.006 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-9907.317 grad(E)=14.838 E(BOND)=543.973 E(ANGL)=290.614 | | E(DIHE)=500.847 E(IMPR)=72.399 E(VDW )=1179.717 E(ELEC)=-12510.623 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.006 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.302 grad(E)=14.858 E(BOND)=543.973 E(ANGL)=290.614 | | E(DIHE)=500.847 E(IMPR)=50.415 E(VDW )=1179.717 E(ELEC)=-12510.623 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.006 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-9907.317 grad(E)=14.838 E(BOND)=543.973 E(ANGL)=290.614 | | E(DIHE)=500.847 E(IMPR)=72.399 E(VDW )=1179.717 E(ELEC)=-12510.623 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.006 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.302 grad(E)=14.858 E(BOND)=543.973 E(ANGL)=290.614 | | E(DIHE)=500.847 E(IMPR)=50.415 E(VDW )=1179.717 E(ELEC)=-12510.623 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.006 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-9907.317 grad(E)=14.838 E(BOND)=543.973 E(ANGL)=290.614 | | E(DIHE)=500.847 E(IMPR)=72.399 E(VDW )=1179.717 E(ELEC)=-12510.623 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.006 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.302 grad(E)=14.858 E(BOND)=543.973 E(ANGL)=290.614 | | E(DIHE)=500.847 E(IMPR)=50.415 E(VDW )=1179.717 E(ELEC)=-12510.623 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.006 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-9907.317 grad(E)=14.838 E(BOND)=543.973 E(ANGL)=290.614 | | E(DIHE)=500.847 E(IMPR)=72.399 E(VDW )=1179.717 E(ELEC)=-12510.623 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.006 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.302 grad(E)=14.858 E(BOND)=543.973 E(ANGL)=290.614 | | E(DIHE)=500.847 E(IMPR)=50.415 E(VDW )=1179.717 E(ELEC)=-12510.623 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.006 | | 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= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-9907.317 grad(E)=14.838 E(BOND)=543.973 E(ANGL)=290.614 | | E(DIHE)=500.847 E(IMPR)=72.399 E(VDW )=1179.717 E(ELEC)=-12510.623 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.006 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.302 grad(E)=14.858 E(BOND)=543.973 E(ANGL)=290.614 | | E(DIHE)=500.847 E(IMPR)=50.415 E(VDW )=1179.717 E(ELEC)=-12510.623 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.006 | | 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= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-9907.317 grad(E)=14.838 E(BOND)=543.973 E(ANGL)=290.614 | | E(DIHE)=500.847 E(IMPR)=72.399 E(VDW )=1179.717 E(ELEC)=-12510.623 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.006 | | 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= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.302 grad(E)=14.858 E(BOND)=543.973 E(ANGL)=290.614 | | E(DIHE)=500.847 E(IMPR)=50.415 E(VDW )=1179.717 E(ELEC)=-12510.623 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.006 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 12270 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.302 grad(E)=14.858 E(BOND)=543.973 E(ANGL)=290.614 | | E(DIHE)=500.847 E(IMPR)=50.415 E(VDW )=1179.717 E(ELEC)=-12510.623 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.006 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-9921.914 grad(E)=14.469 E(BOND)=532.776 E(ANGL)=289.242 | | E(DIHE)=500.799 E(IMPR)=72.501 E(VDW )=1178.390 E(ELEC)=-12511.320 | | E(HARM)=0.001 E(CDIH)=0.739 E(NCS )=0.000 E(NOE )=14.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-9909.792 grad(E)=14.776 E(BOND)=542.071 E(ANGL)=290.382 | | E(DIHE)=500.838 E(IMPR)=72.417 E(VDW )=1179.494 E(ELEC)=-12510.740 | | E(HARM)=0.000 E(CDIH)=0.748 E(NCS )=0.000 E(NOE )=14.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-9907.387 grad(E)=14.836 E(BOND)=543.919 E(ANGL)=290.607 | | E(DIHE)=500.846 E(IMPR)=72.400 E(VDW )=1179.710 E(ELEC)=-12510.626 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.006 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-9907.317 grad(E)=14.838 E(BOND)=543.973 E(ANGL)=290.614 | | E(DIHE)=500.847 E(IMPR)=72.399 E(VDW )=1179.717 E(ELEC)=-12510.623 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.006 | | 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= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.302 grad(E)=14.858 E(BOND)=543.973 E(ANGL)=290.614 | | E(DIHE)=500.847 E(IMPR)=50.415 E(VDW )=1179.717 E(ELEC)=-12510.623 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.006 | | 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= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-9907.317 grad(E)=14.838 E(BOND)=543.973 E(ANGL)=290.614 | | E(DIHE)=500.847 E(IMPR)=72.399 E(VDW )=1179.717 E(ELEC)=-12510.623 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.006 | | 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= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.302 grad(E)=14.858 E(BOND)=543.973 E(ANGL)=290.614 | | E(DIHE)=500.847 E(IMPR)=50.415 E(VDW )=1179.717 E(ELEC)=-12510.623 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.006 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9907.317 grad(E)=14.838 E(BOND)=543.973 E(ANGL)=290.614 | | E(DIHE)=500.847 E(IMPR)=72.399 E(VDW )=1179.717 E(ELEC)=-12510.623 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.006 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.302 grad(E)=14.858 E(BOND)=543.973 E(ANGL)=290.614 | | E(DIHE)=500.847 E(IMPR)=50.415 E(VDW )=1179.717 E(ELEC)=-12510.623 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.006 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9907.317 grad(E)=14.838 E(BOND)=543.973 E(ANGL)=290.614 | | E(DIHE)=500.847 E(IMPR)=72.399 E(VDW )=1179.717 E(ELEC)=-12510.623 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.006 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.302 grad(E)=14.858 E(BOND)=543.973 E(ANGL)=290.614 | | E(DIHE)=500.847 E(IMPR)=50.415 E(VDW )=1179.717 E(ELEC)=-12510.623 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.006 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-9907.317 grad(E)=14.838 E(BOND)=543.973 E(ANGL)=290.614 | | E(DIHE)=500.847 E(IMPR)=72.399 E(VDW )=1179.717 E(ELEC)=-12510.623 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.006 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.302 grad(E)=14.858 E(BOND)=543.973 E(ANGL)=290.614 | | E(DIHE)=500.847 E(IMPR)=50.415 E(VDW )=1179.717 E(ELEC)=-12510.623 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.006 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-9907.317 grad(E)=14.838 E(BOND)=543.973 E(ANGL)=290.614 | | E(DIHE)=500.847 E(IMPR)=72.399 E(VDW )=1179.717 E(ELEC)=-12510.623 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.006 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.302 grad(E)=14.858 E(BOND)=543.973 E(ANGL)=290.614 | | E(DIHE)=500.847 E(IMPR)=50.415 E(VDW )=1179.717 E(ELEC)=-12510.623 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.006 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-9907.317 grad(E)=14.838 E(BOND)=543.973 E(ANGL)=290.614 | | E(DIHE)=500.847 E(IMPR)=72.399 E(VDW )=1179.717 E(ELEC)=-12510.623 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.006 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.302 grad(E)=14.858 E(BOND)=543.973 E(ANGL)=290.614 | | E(DIHE)=500.847 E(IMPR)=50.415 E(VDW )=1179.717 E(ELEC)=-12510.623 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.006 | | 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= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.302 grad(E)=14.858 E(BOND)=543.973 E(ANGL)=290.614 | | E(DIHE)=500.847 E(IMPR)=50.415 E(VDW )=1179.717 E(ELEC)=-12510.623 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.006 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-9907.317 grad(E)=14.838 E(BOND)=543.973 E(ANGL)=290.614 | | E(DIHE)=500.847 E(IMPR)=72.399 E(VDW )=1179.717 E(ELEC)=-12510.623 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.006 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.302 grad(E)=14.858 E(BOND)=543.973 E(ANGL)=290.614 | | E(DIHE)=500.847 E(IMPR)=50.415 E(VDW )=1179.717 E(ELEC)=-12510.623 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.006 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-9907.317 grad(E)=14.838 E(BOND)=543.973 E(ANGL)=290.614 | | E(DIHE)=500.847 E(IMPR)=72.399 E(VDW )=1179.717 E(ELEC)=-12510.623 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.302 grad(E)=14.858 E(BOND)=543.973 E(ANGL)=290.614 | | E(DIHE)=500.847 E(IMPR)=50.415 E(VDW )=1179.717 E(ELEC)=-12510.623 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.006 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.302 grad(E)=14.858 E(BOND)=543.973 E(ANGL)=290.614 | | E(DIHE)=500.847 E(IMPR)=50.415 E(VDW )=1179.717 E(ELEC)=-12510.623 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.006 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-9907.317 grad(E)=14.838 E(BOND)=543.973 E(ANGL)=290.614 | | E(DIHE)=500.847 E(IMPR)=72.399 E(VDW )=1179.717 E(ELEC)=-12510.623 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.302 grad(E)=14.858 E(BOND)=543.973 E(ANGL)=290.614 | | E(DIHE)=500.847 E(IMPR)=50.415 E(VDW )=1179.717 E(ELEC)=-12510.623 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.006 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.302 grad(E)=14.858 E(BOND)=543.973 E(ANGL)=290.614 | | E(DIHE)=500.847 E(IMPR)=50.415 E(VDW )=1179.717 E(ELEC)=-12510.623 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.006 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.302 grad(E)=14.858 E(BOND)=543.973 E(ANGL)=290.614 | | E(DIHE)=500.847 E(IMPR)=50.415 E(VDW )=1179.717 E(ELEC)=-12510.623 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.006 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.302 grad(E)=14.858 E(BOND)=543.973 E(ANGL)=290.614 | | E(DIHE)=500.847 E(IMPR)=50.415 E(VDW )=1179.717 E(ELEC)=-12510.623 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.006 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.302 grad(E)=14.858 E(BOND)=543.973 E(ANGL)=290.614 | | E(DIHE)=500.847 E(IMPR)=50.415 E(VDW )=1179.717 E(ELEC)=-12510.623 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.006 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-9929.302 grad(E)=14.858 E(BOND)=543.973 E(ANGL)=290.614 | | E(DIHE)=500.847 E(IMPR)=50.415 E(VDW )=1179.717 E(ELEC)=-12510.623 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.006 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-9907.317 grad(E)=14.838 E(BOND)=543.973 E(ANGL)=290.614 | | E(DIHE)=500.847 E(IMPR)=72.399 E(VDW )=1179.717 E(ELEC)=-12510.623 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.006 | | 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 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4090 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4090 atoms have been selected out of 4090 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1548 atoms have been selected out of 4090 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 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= 12270 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.52831 -10.89009 -4.23639 velocity [A/ps] : -0.01022 -0.00280 -0.01543 ang. mom. [amu A/ps] : 41337.40605-126141.30081 -74211.25279 kin. ener. [Kcal/mol] : 0.08567 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.52831 -10.89009 -4.23639 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)=-8748.716 E(kin)=1180.585 temperature=96.837 | | Etotal =-9929.302 grad(E)=14.858 E(BOND)=543.973 E(ANGL)=290.614 | | E(DIHE)=500.847 E(IMPR)=50.415 E(VDW )=1179.717 E(ELEC)=-12510.623 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=15.006 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 367274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 367324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 367247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 367385 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8789.676 E(kin)=1276.547 temperature=104.709 | | Etotal =-10066.223 grad(E)=14.904 E(BOND)=580.706 E(ANGL)=412.185 | | E(DIHE)=474.650 E(IMPR)=103.036 E(VDW )=883.653 E(ELEC)=-13067.293 | | E(HARM)=533.487 E(CDIH)=0.894 E(NCS )=0.000 E(NOE )=12.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8696.370 E(kin)=1233.771 temperature=101.200 | | Etotal =-9930.141 grad(E)=15.016 E(BOND)=564.922 E(ANGL)=360.990 | | E(DIHE)=482.159 E(IMPR)=90.939 E(VDW )=876.725 E(ELEC)=-12774.961 | | E(HARM)=458.345 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=9.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.905 E(kin)=82.614 temperature=6.776 | | Etotal =93.237 grad(E)=1.219 E(BOND)=58.254 E(ANGL)=34.129 | | E(DIHE)=8.235 E(IMPR)=10.212 E(VDW )=97.737 E(ELEC)=176.609 | | E(HARM)=201.699 E(CDIH)=0.596 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 | ------------------------------------------------------------------------------- NBONDS: found 367523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 367628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 367588 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9078.213 E(kin)=1227.414 temperature=100.679 | | Etotal =-10305.627 grad(E)=14.663 E(BOND)=484.763 E(ANGL)=430.031 | | E(DIHE)=468.720 E(IMPR)=110.616 E(VDW )=905.253 E(ELEC)=-13268.811 | | E(HARM)=551.588 E(CDIH)=2.182 E(NCS )=0.000 E(NOE )=10.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8959.299 E(kin)=1266.280 temperature=103.867 | | Etotal =-10225.579 grad(E)=14.319 E(BOND)=550.345 E(ANGL)=392.813 | | E(DIHE)=471.235 E(IMPR)=102.410 E(VDW )=917.702 E(ELEC)=-13231.756 | | E(HARM)=558.517 E(CDIH)=1.435 E(NCS )=0.000 E(NOE )=11.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.249 E(kin)=50.115 temperature=4.111 | | Etotal =76.245 grad(E)=0.882 E(BOND)=48.822 E(ANGL)=27.479 | | E(DIHE)=1.616 E(IMPR)=4.354 E(VDW )=22.854 E(ELEC)=73.355 | | E(HARM)=6.100 E(CDIH)=0.737 E(NCS )=0.000 E(NOE )=0.743 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8827.835 E(kin)=1250.026 temperature=102.533 | | Etotal =-10077.860 grad(E)=14.667 E(BOND)=557.633 E(ANGL)=376.902 | | E(DIHE)=476.697 E(IMPR)=96.674 E(VDW )=897.214 E(ELEC)=-13003.359 | | E(HARM)=508.431 E(CDIH)=1.102 E(NCS )=0.000 E(NOE )=10.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=143.956 E(kin)=70.232 temperature=5.761 | | Etotal =170.511 grad(E)=1.119 E(BOND)=54.237 E(ANGL)=34.830 | | E(DIHE)=8.065 E(IMPR)=9.722 E(VDW )=73.873 E(ELEC)=265.427 | | E(HARM)=151.223 E(CDIH)=0.748 E(NCS )=0.000 E(NOE )=3.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 367562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 367526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 367335 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9145.674 E(kin)=1267.278 temperature=103.948 | | Etotal =-10412.953 grad(E)=13.451 E(BOND)=531.939 E(ANGL)=357.275 | | E(DIHE)=463.355 E(IMPR)=109.717 E(VDW )=886.038 E(ELEC)=-13278.277 | | E(HARM)=507.719 E(CDIH)=1.124 E(NCS )=0.000 E(NOE )=8.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9134.708 E(kin)=1230.659 temperature=100.945 | | Etotal =-10365.367 grad(E)=13.833 E(BOND)=534.231 E(ANGL)=386.699 | | E(DIHE)=466.611 E(IMPR)=112.984 E(VDW )=904.850 E(ELEC)=-13280.254 | | E(HARM)=499.105 E(CDIH)=1.129 E(NCS )=0.000 E(NOE )=9.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.824 E(kin)=44.787 temperature=3.674 | | Etotal =43.676 grad(E)=0.623 E(BOND)=43.398 E(ANGL)=22.905 | | E(DIHE)=1.582 E(IMPR)=3.655 E(VDW )=7.979 E(ELEC)=34.748 | | E(HARM)=18.133 E(CDIH)=0.589 E(NCS )=0.000 E(NOE )=1.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8930.126 E(kin)=1243.570 temperature=102.004 | | Etotal =-10173.696 grad(E)=14.389 E(BOND)=549.833 E(ANGL)=380.168 | | E(DIHE)=473.335 E(IMPR)=102.111 E(VDW )=899.759 E(ELEC)=-13095.657 | | E(HARM)=505.322 E(CDIH)=1.111 E(NCS )=0.000 E(NOE )=10.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=186.943 E(kin)=63.564 temperature=5.214 | | Etotal =195.927 grad(E)=1.058 E(BOND)=52.063 E(ANGL)=31.701 | | E(DIHE)=8.173 E(IMPR)=11.251 E(VDW )=60.600 E(ELEC)=253.787 | | E(HARM)=123.994 E(CDIH)=0.699 E(NCS )=0.000 E(NOE )=2.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 367297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 367425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 367623 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9167.859 E(kin)=1170.991 temperature=96.050 | | Etotal =-10338.850 grad(E)=13.977 E(BOND)=607.750 E(ANGL)=366.655 | | E(DIHE)=471.412 E(IMPR)=97.941 E(VDW )=887.445 E(ELEC)=-13280.761 | | E(HARM)=498.844 E(CDIH)=1.019 E(NCS )=0.000 E(NOE )=10.844 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9170.204 E(kin)=1221.003 temperature=100.153 | | Etotal =-10391.207 grad(E)=13.734 E(BOND)=530.546 E(ANGL)=353.591 | | E(DIHE)=468.542 E(IMPR)=105.448 E(VDW )=883.814 E(ELEC)=-13246.715 | | E(HARM)=502.228 E(CDIH)=1.022 E(NCS )=0.000 E(NOE )=10.317 | | 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 50 steps ----------------------- | E(kin)+E(total)=9.061 E(kin)=34.056 temperature=2.793 | | Etotal =31.905 grad(E)=0.478 E(BOND)=42.843 E(ANGL)=18.041 | | E(DIHE)=3.051 E(IMPR)=3.281 E(VDW )=4.859 E(ELEC)=33.602 | | E(HARM)=8.524 E(CDIH)=0.567 E(NCS )=0.000 E(NOE )=1.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8990.145 E(kin)=1237.928 temperature=101.541 | | Etotal =-10228.074 grad(E)=14.225 E(BOND)=545.011 E(ANGL)=373.523 | | E(DIHE)=472.137 E(IMPR)=102.945 E(VDW )=895.773 E(ELEC)=-13133.422 | | E(HARM)=504.549 E(CDIH)=1.089 E(NCS )=0.000 E(NOE )=10.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=192.454 E(kin)=58.444 temperature=4.794 | | Etotal =194.720 grad(E)=0.989 E(BOND)=50.612 E(ANGL)=31.105 | | E(DIHE)=7.533 E(IMPR)=9.986 E(VDW )=52.989 E(ELEC)=229.928 | | E(HARM)=107.475 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=2.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.52485 -10.88833 -4.23946 velocity [A/ps] : -0.02255 0.00957 0.01358 ang. mom. [amu A/ps] : -10421.80364 152366.47180 50809.69001 kin. ener. [Kcal/mol] : 0.19171 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: 4090 atoms have been selected out of 4090 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4090 atoms have been selected out of 4090 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1548 atoms have been selected out of 4090 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 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= 12270 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.52485 -10.88833 -4.23946 velocity [A/ps] : -0.01441 0.04048 0.01556 ang. mom. [amu A/ps] : -27787.42278 286598.27350 36303.93918 kin. ener. [Kcal/mol] : 0.51044 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.52485 -10.88833 -4.23946 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)=-8375.535 E(kin)=2462.160 temperature=201.958 | | Etotal =-10837.694 grad(E)=13.790 E(BOND)=607.750 E(ANGL)=366.655 | | E(DIHE)=471.412 E(IMPR)=97.941 E(VDW )=887.445 E(ELEC)=-13280.761 | | E(HARM)=0.000 E(CDIH)=1.019 E(NCS )=0.000 E(NOE )=10.844 | | 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 367673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 367858 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-6915.001 E(kin)=2272.182 temperature=186.376 | | Etotal =-9187.183 grad(E)=23.127 E(BOND)=1039.125 E(ANGL)=676.477 | | E(DIHE)=463.252 E(IMPR)=110.917 E(VDW )=820.065 E(ELEC)=-13137.899 | | E(HARM)=822.002 E(CDIH)=4.477 E(NCS )=0.000 E(NOE )=14.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7478.155 E(kin)=2200.933 temperature=180.531 | | Etotal =-9679.088 grad(E)=20.318 E(BOND)=855.626 E(ANGL)=558.861 | | E(DIHE)=464.295 E(IMPR)=101.448 E(VDW )=875.522 E(ELEC)=-13223.048 | | E(HARM)=671.870 E(CDIH)=1.886 E(NCS )=0.000 E(NOE )=14.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=487.346 E(kin)=174.076 temperature=14.279 | | Etotal =416.938 grad(E)=2.130 E(BOND)=105.295 E(ANGL)=82.562 | | E(DIHE)=2.097 E(IMPR)=2.922 E(VDW )=27.012 E(ELEC)=51.986 | | E(HARM)=303.960 E(CDIH)=1.003 E(NCS )=0.000 E(NOE )=2.443 | | 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 367974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 367928 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6981.748 E(kin)=2372.497 temperature=194.604 | | Etotal =-9354.244 grad(E)=22.885 E(BOND)=853.604 E(ANGL)=714.899 | | E(DIHE)=463.634 E(IMPR)=107.964 E(VDW )=941.426 E(ELEC)=-13276.585 | | E(HARM)=818.068 E(CDIH)=1.739 E(NCS )=0.000 E(NOE )=21.009 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6958.166 E(kin)=2453.451 temperature=201.244 | | Etotal =-9411.617 grad(E)=21.513 E(BOND)=900.239 E(ANGL)=631.977 | | E(DIHE)=462.350 E(IMPR)=107.567 E(VDW )=875.672 E(ELEC)=-13199.378 | | E(HARM)=793.696 E(CDIH)=1.965 E(NCS )=0.000 E(NOE )=14.296 | | 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 50 steps ----------------------- | E(kin)+E(total)=25.452 E(kin)=121.969 temperature=10.004 | | Etotal =117.132 grad(E)=1.594 E(BOND)=86.379 E(ANGL)=66.599 | | E(DIHE)=1.100 E(IMPR)=4.573 E(VDW )=38.664 E(ELEC)=63.721 | | E(HARM)=17.317 E(CDIH)=0.757 E(NCS )=0.000 E(NOE )=3.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7218.161 E(kin)=2327.192 temperature=190.888 | | Etotal =-9545.352 grad(E)=20.916 E(BOND)=877.932 E(ANGL)=595.419 | | E(DIHE)=463.323 E(IMPR)=104.507 E(VDW )=875.597 E(ELEC)=-13211.213 | | E(HARM)=732.783 E(CDIH)=1.926 E(NCS )=0.000 E(NOE )=14.373 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=432.058 E(kin)=196.293 temperature=16.101 | | Etotal =334.162 grad(E)=1.974 E(BOND)=98.852 E(ANGL)=83.441 | | E(DIHE)=1.937 E(IMPR)=4.908 E(VDW )=33.351 E(ELEC)=59.343 | | E(HARM)=223.732 E(CDIH)=0.890 E(NCS )=0.000 E(NOE )=3.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 367921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 367767 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6956.090 E(kin)=2528.607 temperature=207.409 | | Etotal =-9484.698 grad(E)=19.879 E(BOND)=885.811 E(ANGL)=566.303 | | E(DIHE)=461.919 E(IMPR)=104.129 E(VDW )=873.340 E(ELEC)=-13201.986 | | E(HARM)=806.618 E(CDIH)=0.842 E(NCS )=0.000 E(NOE )=18.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6978.353 E(kin)=2436.870 temperature=199.884 | | Etotal =-9415.223 grad(E)=21.346 E(BOND)=904.389 E(ANGL)=626.955 | | E(DIHE)=462.786 E(IMPR)=102.709 E(VDW )=876.149 E(ELEC)=-13174.725 | | E(HARM)=768.257 E(CDIH)=1.518 E(NCS )=0.000 E(NOE )=16.740 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.023 E(kin)=102.497 temperature=8.407 | | Etotal =100.261 grad(E)=1.332 E(BOND)=70.167 E(ANGL)=49.287 | | E(DIHE)=1.686 E(IMPR)=4.672 E(VDW )=33.362 E(ELEC)=59.859 | | E(HARM)=27.228 E(CDIH)=0.763 E(NCS )=0.000 E(NOE )=3.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7138.225 E(kin)=2363.751 temperature=193.887 | | Etotal =-9501.976 grad(E)=21.059 E(BOND)=886.751 E(ANGL)=605.931 | | E(DIHE)=463.144 E(IMPR)=103.908 E(VDW )=875.781 E(ELEC)=-13199.051 | | E(HARM)=744.607 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=15.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=370.663 E(kin)=178.500 temperature=14.641 | | Etotal =285.581 grad(E)=1.797 E(BOND)=91.166 E(ANGL)=75.315 | | E(DIHE)=1.874 E(IMPR)=4.904 E(VDW )=33.356 E(ELEC)=61.951 | | E(HARM)=184.113 E(CDIH)=0.871 E(NCS )=0.000 E(NOE )=3.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 367796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 368029 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6989.769 E(kin)=2400.257 temperature=196.881 | | Etotal =-9390.026 grad(E)=21.776 E(BOND)=977.852 E(ANGL)=562.723 | | E(DIHE)=474.185 E(IMPR)=96.638 E(VDW )=933.334 E(ELEC)=-13112.948 | | E(HARM)=660.128 E(CDIH)=0.679 E(NCS )=0.000 E(NOE )=17.381 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6961.432 E(kin)=2443.715 temperature=200.446 | | Etotal =-9405.147 grad(E)=21.448 E(BOND)=906.603 E(ANGL)=615.295 | | E(DIHE)=465.705 E(IMPR)=106.072 E(VDW )=875.814 E(ELEC)=-13163.383 | | E(HARM)=769.631 E(CDIH)=1.809 E(NCS )=0.000 E(NOE )=17.307 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.938 E(kin)=73.930 temperature=6.064 | | Etotal =72.446 grad(E)=0.927 E(BOND)=60.890 E(ANGL)=36.710 | | E(DIHE)=4.351 E(IMPR)=4.738 E(VDW )=21.047 E(ELEC)=47.325 | | E(HARM)=56.983 E(CDIH)=0.754 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 200 steps ----------------------------- | E(kin)+E(total)=-7094.026 E(kin)=2383.742 temperature=195.526 | | Etotal =-9477.769 grad(E)=21.156 E(BOND)=891.714 E(ANGL)=608.272 | | E(DIHE)=463.784 E(IMPR)=104.449 E(VDW )=875.789 E(ELEC)=-13190.134 | | E(HARM)=750.863 E(CDIH)=1.795 E(NCS )=0.000 E(NOE )=15.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=330.090 E(kin)=162.672 temperature=13.343 | | Etotal =253.451 grad(E)=1.633 E(BOND)=85.054 E(ANGL)=67.880 | | E(DIHE)=2.932 E(IMPR)=4.953 E(VDW )=30.744 E(ELEC)=60.637 | | E(HARM)=162.334 E(CDIH)=0.843 E(NCS )=0.000 E(NOE )=3.532 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.52258 -10.89078 -4.24053 velocity [A/ps] : -0.01716 -0.00291 -0.00003 ang. mom. [amu A/ps] :-152952.45789 150073.34578 162394.56390 kin. ener. [Kcal/mol] : 0.07400 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: 4090 atoms have been selected out of 4090 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4090 atoms have been selected out of 4090 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1548 atoms have been selected out of 4090 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 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= 12270 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.52258 -10.89078 -4.24053 velocity [A/ps] : 0.01509 0.01444 -0.01587 ang. mom. [amu A/ps] : 52436.52680-214547.80227 131787.54010 kin. ener. [Kcal/mol] : 0.16816 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.52258 -10.89078 -4.24053 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)=-6383.727 E(kin)=3666.428 temperature=300.738 | | Etotal =-10050.155 grad(E)=21.349 E(BOND)=977.852 E(ANGL)=562.723 | | E(DIHE)=474.185 E(IMPR)=96.638 E(VDW )=933.334 E(ELEC)=-13112.948 | | E(HARM)=0.000 E(CDIH)=0.679 E(NCS )=0.000 E(NOE )=17.381 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 368089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 368088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 368199 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4511.703 E(kin)=3511.295 temperature=288.014 | | Etotal =-8022.997 grad(E)=29.305 E(BOND)=1400.691 E(ANGL)=941.054 | | E(DIHE)=463.142 E(IMPR)=117.004 E(VDW )=832.729 E(ELEC)=-12935.864 | | E(HARM)=1128.970 E(CDIH)=1.787 E(NCS )=0.000 E(NOE )=27.490 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5279.887 E(kin)=3352.543 temperature=274.992 | | Etotal =-8632.430 grad(E)=26.884 E(BOND)=1244.838 E(ANGL)=826.174 | | E(DIHE)=468.408 E(IMPR)=111.539 E(VDW )=899.366 E(ELEC)=-13097.098 | | E(HARM)=890.372 E(CDIH)=2.717 E(NCS )=0.000 E(NOE )=21.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=628.926 E(kin)=186.234 temperature=15.276 | | Etotal =553.481 grad(E)=1.999 E(BOND)=112.284 E(ANGL)=102.555 | | E(DIHE)=5.347 E(IMPR)=5.638 E(VDW )=38.780 E(ELEC)=70.351 | | E(HARM)=403.725 E(CDIH)=1.593 E(NCS )=0.000 E(NOE )=5.844 | | 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 368401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 368396 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4558.853 E(kin)=3657.873 temperature=300.037 | | Etotal =-8216.726 grad(E)=29.277 E(BOND)=1300.994 E(ANGL)=997.215 | | E(DIHE)=465.180 E(IMPR)=111.970 E(VDW )=960.096 E(ELEC)=-13155.653 | | E(HARM)=1081.375 E(CDIH)=3.462 E(NCS )=0.000 E(NOE )=18.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4525.899 E(kin)=3669.881 temperature=301.022 | | Etotal =-8195.780 grad(E)=28.372 E(BOND)=1341.386 E(ANGL)=918.374 | | E(DIHE)=463.437 E(IMPR)=122.549 E(VDW )=871.756 E(ELEC)=-12984.798 | | E(HARM)=1049.442 E(CDIH)=2.597 E(NCS )=0.000 E(NOE )=19.476 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.121 E(kin)=99.883 temperature=8.193 | | Etotal =99.938 grad(E)=1.165 E(BOND)=60.324 E(ANGL)=72.971 | | E(DIHE)=3.883 E(IMPR)=6.720 E(VDW )=50.247 E(ELEC)=72.528 | | E(HARM)=20.486 E(CDIH)=2.157 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 100 steps ----------------------------- | E(kin)+E(total)=-4902.893 E(kin)=3511.212 temperature=288.007 | | Etotal =-8414.105 grad(E)=27.628 E(BOND)=1293.112 E(ANGL)=872.274 | | E(DIHE)=465.922 E(IMPR)=117.044 E(VDW )=885.561 E(ELEC)=-13040.948 | | E(HARM)=969.907 E(CDIH)=2.657 E(NCS )=0.000 E(NOE )=20.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=583.182 E(kin)=217.958 temperature=17.878 | | Etotal =453.685 grad(E)=1.797 E(BOND)=102.244 E(ANGL)=100.231 | | E(DIHE)=5.293 E(IMPR)=8.293 E(VDW )=46.956 E(ELEC)=90.871 | | E(HARM)=296.703 E(CDIH)=1.897 E(NCS )=0.000 E(NOE )=4.830 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 368085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 368066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 368008 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4585.172 E(kin)=3645.203 temperature=298.997 | | Etotal =-8230.375 grad(E)=27.593 E(BOND)=1379.504 E(ANGL)=877.923 | | E(DIHE)=462.600 E(IMPR)=102.964 E(VDW )=902.821 E(ELEC)=-13021.256 | | E(HARM)=1042.251 E(CDIH)=1.261 E(NCS )=0.000 E(NOE )=21.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4591.005 E(kin)=3659.436 temperature=300.165 | | Etotal =-8250.441 grad(E)=28.224 E(BOND)=1336.638 E(ANGL)=898.109 | | E(DIHE)=462.805 E(IMPR)=100.332 E(VDW )=924.469 E(ELEC)=-13020.650 | | E(HARM)=1024.266 E(CDIH)=2.802 E(NCS )=0.000 E(NOE )=20.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.691 E(kin)=79.871 temperature=6.551 | | Etotal =79.132 grad(E)=0.863 E(BOND)=52.912 E(ANGL)=55.965 | | E(DIHE)=2.349 E(IMPR)=4.837 E(VDW )=20.883 E(ELEC)=69.157 | | E(HARM)=38.573 E(CDIH)=1.816 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4798.930 E(kin)=3560.620 temperature=292.060 | | Etotal =-8359.550 grad(E)=27.827 E(BOND)=1307.621 E(ANGL)=880.886 | | E(DIHE)=464.883 E(IMPR)=111.474 E(VDW )=898.530 E(ELEC)=-13034.182 | | E(HARM)=988.027 E(CDIH)=2.706 E(NCS )=0.000 E(NOE )=20.506 | | 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 150 steps ----------------------- | E(kin)+E(total)=498.477 E(kin)=196.670 temperature=16.132 | | Etotal =381.130 grad(E)=1.575 E(BOND)=91.233 E(ANGL)=88.825 | | E(DIHE)=4.762 E(IMPR)=10.757 E(VDW )=44.178 E(ELEC)=84.799 | | E(HARM)=244.624 E(CDIH)=1.872 E(NCS )=0.000 E(NOE )=4.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 368257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 368438 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4709.691 E(kin)=3680.586 temperature=301.900 | | Etotal =-8390.277 grad(E)=27.316 E(BOND)=1313.839 E(ANGL)=854.337 | | E(DIHE)=463.774 E(IMPR)=111.212 E(VDW )=935.308 E(ELEC)=-13017.719 | | E(HARM)=930.529 E(CDIH)=1.786 E(NCS )=0.000 E(NOE )=16.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4627.124 E(kin)=3680.002 temperature=301.852 | | Etotal =-8307.127 grad(E)=28.096 E(BOND)=1328.302 E(ANGL)=881.258 | | E(DIHE)=462.525 E(IMPR)=111.989 E(VDW )=874.537 E(ELEC)=-13017.303 | | E(HARM)=1027.958 E(CDIH)=2.713 E(NCS )=0.000 E(NOE )=20.893 | | 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)=50.665 E(kin)=62.940 temperature=5.163 | | Etotal =82.081 grad(E)=0.692 E(BOND)=43.259 E(ANGL)=46.491 | | E(DIHE)=3.605 E(IMPR)=5.682 E(VDW )=27.046 E(ELEC)=28.157 | | E(HARM)=44.657 E(CDIH)=1.931 E(NCS )=0.000 E(NOE )=4.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4755.979 E(kin)=3590.466 temperature=294.508 | | Etotal =-8346.444 grad(E)=27.894 E(BOND)=1312.791 E(ANGL)=880.979 | | E(DIHE)=464.294 E(IMPR)=111.602 E(VDW )=892.532 E(ELEC)=-13029.962 | | E(HARM)=998.010 E(CDIH)=2.708 E(NCS )=0.000 E(NOE )=20.602 | | 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 200 steps ----------------------- | E(kin)+E(total)=438.789 E(kin)=180.754 temperature=14.826 | | Etotal =333.383 grad(E)=1.412 E(BOND)=82.405 E(ANGL)=80.361 | | E(DIHE)=4.615 E(IMPR)=9.742 E(VDW )=41.888 E(ELEC)=75.132 | | E(HARM)=213.725 E(CDIH)=1.887 E(NCS )=0.000 E(NOE )=4.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.51507 -10.88665 -4.23993 velocity [A/ps] : -0.00378 0.01415 0.01387 ang. mom. [amu A/ps] : -5035.79307 157451.56587 84161.46328 kin. ener. [Kcal/mol] : 0.09944 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: 4090 atoms have been selected out of 4090 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4090 atoms have been selected out of 4090 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1548 atoms have been selected out of 4090 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 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= 12270 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.51507 -10.88665 -4.23993 velocity [A/ps] : -0.00925 -0.02403 0.04480 ang. mom. [amu A/ps] : 23452.36534 -73536.28094-144984.84237 kin. ener. [Kcal/mol] : 0.65249 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.51507 -10.88665 -4.23993 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)=-4428.912 E(kin)=4891.895 temperature=401.257 | | Etotal =-9320.806 grad(E)=26.869 E(BOND)=1313.839 E(ANGL)=854.337 | | E(DIHE)=463.774 E(IMPR)=111.212 E(VDW )=935.308 E(ELEC)=-13017.719 | | E(HARM)=0.000 E(CDIH)=1.786 E(NCS )=0.000 E(NOE )=16.657 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 368448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 368377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 368326 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2044.611 E(kin)=4728.142 temperature=387.825 | | Etotal =-6772.753 grad(E)=33.349 E(BOND)=1819.580 E(ANGL)=1191.692 | | E(DIHE)=451.812 E(IMPR)=125.613 E(VDW )=744.320 E(ELEC)=-12564.816 | | E(HARM)=1427.615 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=26.729 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3096.690 E(kin)=4483.889 temperature=367.791 | | Etotal =-7580.578 grad(E)=31.471 E(BOND)=1629.811 E(ANGL)=1043.804 | | E(DIHE)=455.282 E(IMPR)=113.227 E(VDW )=876.464 E(ELEC)=-12808.987 | | E(HARM)=1085.337 E(CDIH)=2.588 E(NCS )=0.000 E(NOE )=21.896 | | 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)=810.235 E(kin)=192.497 temperature=15.790 | | Etotal =741.079 grad(E)=1.654 E(BOND)=123.811 E(ANGL)=98.014 | | E(DIHE)=3.334 E(IMPR)=4.821 E(VDW )=106.271 E(ELEC)=188.470 | | E(HARM)=492.527 E(CDIH)=1.574 E(NCS )=0.000 E(NOE )=3.950 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 368531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 368669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 368875 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2144.579 E(kin)=4847.799 temperature=397.640 | | Etotal =-6992.378 grad(E)=33.608 E(BOND)=1757.058 E(ANGL)=1272.938 | | E(DIHE)=447.286 E(IMPR)=145.968 E(VDW )=947.765 E(ELEC)=-12935.994 | | E(HARM)=1349.366 E(CDIH)=0.682 E(NCS )=0.000 E(NOE )=22.553 | | 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)=-2084.655 E(kin)=4897.095 temperature=401.684 | | Etotal =-6981.749 grad(E)=33.230 E(BOND)=1777.668 E(ANGL)=1168.174 | | E(DIHE)=450.981 E(IMPR)=124.796 E(VDW )=848.878 E(ELEC)=-12677.372 | | E(HARM)=1297.182 E(CDIH)=3.676 E(NCS )=0.000 E(NOE )=24.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.825 E(kin)=94.503 temperature=7.752 | | Etotal =101.218 grad(E)=0.876 E(BOND)=74.155 E(ANGL)=58.256 | | E(DIHE)=1.661 E(IMPR)=9.900 E(VDW )=57.547 E(ELEC)=105.851 | | E(HARM)=34.853 E(CDIH)=2.093 E(NCS )=0.000 E(NOE )=2.004 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2590.672 E(kin)=4690.492 temperature=384.737 | | Etotal =-7281.164 grad(E)=32.350 E(BOND)=1703.740 E(ANGL)=1105.989 | | E(DIHE)=453.131 E(IMPR)=119.011 E(VDW )=862.671 E(ELEC)=-12743.179 | | E(HARM)=1191.259 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=23.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=765.078 E(kin)=256.277 temperature=21.021 | | Etotal =607.759 grad(E)=1.589 E(BOND)=126.014 E(ANGL)=101.820 | | E(DIHE)=3.400 E(IMPR)=9.700 E(VDW )=86.561 E(ELEC)=166.413 | | E(HARM)=364.854 E(CDIH)=1.930 E(NCS )=0.000 E(NOE )=3.349 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 368787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 368747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 368722 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2146.116 E(kin)=4831.394 temperature=396.295 | | Etotal =-6977.510 grad(E)=33.393 E(BOND)=1789.795 E(ANGL)=1199.345 | | E(DIHE)=458.522 E(IMPR)=128.158 E(VDW )=790.042 E(ELEC)=-12624.617 | | E(HARM)=1255.753 E(CDIH)=2.302 E(NCS )=0.000 E(NOE )=23.190 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2159.306 E(kin)=4876.417 temperature=399.988 | | Etotal =-7035.722 grad(E)=33.089 E(BOND)=1763.494 E(ANGL)=1169.682 | | E(DIHE)=453.253 E(IMPR)=134.428 E(VDW )=891.927 E(ELEC)=-12787.693 | | E(HARM)=1310.894 E(CDIH)=3.184 E(NCS )=0.000 E(NOE )=25.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.291 E(kin)=76.671 temperature=6.289 | | Etotal =77.724 grad(E)=0.600 E(BOND)=57.064 E(ANGL)=44.235 | | E(DIHE)=4.889 E(IMPR)=4.896 E(VDW )=54.518 E(ELEC)=90.224 | | E(HARM)=32.063 E(CDIH)=1.850 E(NCS )=0.000 E(NOE )=2.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2446.883 E(kin)=4752.467 temperature=389.821 | | Etotal =-7199.350 grad(E)=32.596 E(BOND)=1723.658 E(ANGL)=1127.220 | | E(DIHE)=453.172 E(IMPR)=124.150 E(VDW )=872.423 E(ELEC)=-12758.017 | | E(HARM)=1231.137 E(CDIH)=3.149 E(NCS )=0.000 E(NOE )=23.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=657.136 E(kin)=231.142 temperature=18.959 | | Etotal =511.515 grad(E)=1.387 E(BOND)=111.648 E(ANGL)=92.007 | | E(DIHE)=3.960 E(IMPR)=11.114 E(VDW )=78.589 E(ELEC)=147.024 | | E(HARM)=303.758 E(CDIH)=1.904 E(NCS )=0.000 E(NOE )=3.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 368725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 368703 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2234.886 E(kin)=4923.730 temperature=403.869 | | Etotal =-7158.617 grad(E)=32.491 E(BOND)=1725.195 E(ANGL)=1085.887 | | E(DIHE)=471.231 E(IMPR)=113.227 E(VDW )=902.495 E(ELEC)=-12693.637 | | E(HARM)=1217.523 E(CDIH)=4.187 E(NCS )=0.000 E(NOE )=15.275 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2196.135 E(kin)=4892.831 temperature=401.334 | | Etotal =-7088.966 grad(E)=33.041 E(BOND)=1755.119 E(ANGL)=1129.682 | | E(DIHE)=466.233 E(IMPR)=119.247 E(VDW )=857.785 E(ELEC)=-12694.896 | | E(HARM)=1254.703 E(CDIH)=2.682 E(NCS )=0.000 E(NOE )=20.480 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.499 E(kin)=64.004 temperature=5.250 | | Etotal =70.120 grad(E)=0.648 E(BOND)=59.153 E(ANGL)=42.370 | | E(DIHE)=3.557 E(IMPR)=3.258 E(VDW )=50.546 E(ELEC)=82.385 | | E(HARM)=16.233 E(CDIH)=1.496 E(NCS )=0.000 E(NOE )=3.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2384.196 E(kin)=4787.558 temperature=392.699 | | Etotal =-7171.754 grad(E)=32.708 E(BOND)=1731.523 E(ANGL)=1127.836 | | E(DIHE)=456.437 E(IMPR)=122.924 E(VDW )=868.763 E(ELEC)=-12742.237 | | E(HARM)=1237.029 E(CDIH)=3.033 E(NCS )=0.000 E(NOE )=22.938 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=579.649 E(kin)=211.632 temperature=17.359 | | Etotal =446.933 grad(E)=1.259 E(BOND)=102.026 E(ANGL)=82.455 | | E(DIHE)=6.849 E(IMPR)=9.990 E(VDW )=72.877 E(ELEC)=136.587 | | E(HARM)=263.385 E(CDIH)=1.822 E(NCS )=0.000 E(NOE )=3.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.51864 -10.88440 -4.23232 velocity [A/ps] : -0.02018 -0.02415 -0.01894 ang. mom. [amu A/ps] : -4720.02895 94489.37549-219061.62259 kin. ener. [Kcal/mol] : 0.32967 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: 4090 atoms have been selected out of 4090 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4090 atoms have been selected out of 4090 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1548 atoms have been selected out of 4090 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 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= 12270 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.51864 -10.88440 -4.23232 velocity [A/ps] : 0.00213 0.02411 0.02175 ang. mom. [amu A/ps] :-128912.81522 262618.62705 226154.14233 kin. ener. [Kcal/mol] : 0.25882 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.51864 -10.88440 -4.23232 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)=-2352.136 E(kin)=6024.004 temperature=494.118 | | Etotal =-8376.140 grad(E)=31.956 E(BOND)=1725.195 E(ANGL)=1085.887 | | E(DIHE)=471.231 E(IMPR)=113.227 E(VDW )=902.495 E(ELEC)=-12693.637 | | E(HARM)=0.000 E(CDIH)=4.187 E(NCS )=0.000 E(NOE )=15.275 | | 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 368838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 369285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 369618 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=295.809 E(kin)=5937.810 temperature=487.048 | | Etotal =-5642.001 grad(E)=38.016 E(BOND)=2276.142 E(ANGL)=1423.006 | | E(DIHE)=456.702 E(IMPR)=125.255 E(VDW )=682.235 E(ELEC)=-12374.387 | | E(HARM)=1740.755 E(CDIH)=8.561 E(NCS )=0.000 E(NOE )=19.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-856.724 E(kin)=5661.160 temperature=464.356 | | Etotal =-6517.884 grad(E)=35.839 E(BOND)=2031.688 E(ANGL)=1317.108 | | E(DIHE)=465.113 E(IMPR)=122.786 E(VDW )=850.251 E(ELEC)=-12621.538 | | E(HARM)=1287.640 E(CDIH)=5.184 E(NCS )=0.000 E(NOE )=23.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=902.443 E(kin)=214.309 temperature=17.579 | | Etotal =818.150 grad(E)=1.581 E(BOND)=144.156 E(ANGL)=102.845 | | E(DIHE)=3.921 E(IMPR)=7.547 E(VDW )=112.992 E(ELEC)=133.983 | | E(HARM)=598.804 E(CDIH)=2.915 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 | ------------------------------------------------------------------------------- NBONDS: found 369421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 369438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 368954 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=309.833 E(kin)=6031.063 temperature=494.697 | | Etotal =-5721.229 grad(E)=38.240 E(BOND)=2274.556 E(ANGL)=1532.681 | | E(DIHE)=456.152 E(IMPR)=134.817 E(VDW )=856.845 E(ELEC)=-12587.453 | | E(HARM)=1576.786 E(CDIH)=2.197 E(NCS )=0.000 E(NOE )=32.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=310.120 E(kin)=6096.303 temperature=500.049 | | Etotal =-5786.183 grad(E)=37.582 E(BOND)=2204.233 E(ANGL)=1442.973 | | E(DIHE)=458.360 E(IMPR)=127.020 E(VDW )=818.907 E(ELEC)=-12439.914 | | E(HARM)=1571.770 E(CDIH)=4.260 E(NCS )=0.000 E(NOE )=26.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.244 E(kin)=67.763 temperature=5.558 | | Etotal =68.837 grad(E)=0.604 E(BOND)=54.485 E(ANGL)=55.619 | | E(DIHE)=2.945 E(IMPR)=4.877 E(VDW )=64.688 E(ELEC)=52.585 | | E(HARM)=54.626 E(CDIH)=2.231 E(NCS )=0.000 E(NOE )=4.930 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-273.302 E(kin)=5878.732 temperature=482.203 | | Etotal =-6152.033 grad(E)=36.711 E(BOND)=2117.960 E(ANGL)=1380.041 | | E(DIHE)=461.736 E(IMPR)=124.903 E(VDW )=834.579 E(ELEC)=-12530.726 | | E(HARM)=1429.705 E(CDIH)=4.722 E(NCS )=0.000 E(NOE )=25.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=864.747 E(kin)=269.439 temperature=22.101 | | Etotal =686.222 grad(E)=1.480 E(BOND)=138.988 E(ANGL)=103.903 | | E(DIHE)=4.840 E(IMPR)=6.697 E(VDW )=93.389 E(ELEC)=136.401 | | E(HARM)=448.283 E(CDIH)=2.636 E(NCS )=0.000 E(NOE )=4.916 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 368539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 368181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 367963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 367875 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=256.194 E(kin)=6117.001 temperature=501.747 | | Etotal =-5860.807 grad(E)=37.283 E(BOND)=2140.275 E(ANGL)=1446.931 | | E(DIHE)=462.420 E(IMPR)=135.121 E(VDW )=823.641 E(ELEC)=-12404.438 | | E(HARM)=1505.081 E(CDIH)=7.436 E(NCS )=0.000 E(NOE )=22.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=255.896 E(kin)=6105.245 temperature=500.782 | | Etotal =-5849.349 grad(E)=37.434 E(BOND)=2186.023 E(ANGL)=1442.512 | | E(DIHE)=458.676 E(IMPR)=129.160 E(VDW )=876.672 E(ELEC)=-12490.421 | | E(HARM)=1518.199 E(CDIH)=4.554 E(NCS )=0.000 E(NOE )=25.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.350 E(kin)=60.777 temperature=4.985 | | Etotal =64.259 grad(E)=0.600 E(BOND)=55.477 E(ANGL)=56.714 | | E(DIHE)=3.810 E(IMPR)=6.089 E(VDW )=30.118 E(ELEC)=54.073 | | E(HARM)=29.501 E(CDIH)=2.464 E(NCS )=0.000 E(NOE )=3.069 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-96.902 E(kin)=5954.236 temperature=488.396 | | Etotal =-6051.139 grad(E)=36.952 E(BOND)=2140.648 E(ANGL)=1400.864 | | E(DIHE)=460.716 E(IMPR)=126.322 E(VDW )=848.610 E(ELEC)=-12517.291 | | E(HARM)=1459.203 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=25.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=749.086 E(kin)=247.045 temperature=20.264 | | Etotal =579.370 grad(E)=1.303 E(BOND)=122.204 E(ANGL)=95.586 | | E(DIHE)=4.747 E(IMPR)=6.803 E(VDW )=80.687 E(ELEC)=117.214 | | E(HARM)=368.785 E(CDIH)=2.581 E(NCS )=0.000 E(NOE )=4.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 368337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 368765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 369256 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=204.404 E(kin)=6242.842 temperature=512.069 | | Etotal =-6038.438 grad(E)=36.300 E(BOND)=2077.610 E(ANGL)=1368.998 | | E(DIHE)=469.779 E(IMPR)=123.903 E(VDW )=854.672 E(ELEC)=-12403.278 | | E(HARM)=1430.657 E(CDIH)=7.606 E(NCS )=0.000 E(NOE )=31.615 | | 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)=223.587 E(kin)=6107.230 temperature=500.945 | | Etotal =-5883.643 grad(E)=37.249 E(BOND)=2174.357 E(ANGL)=1433.942 | | E(DIHE)=464.986 E(IMPR)=128.330 E(VDW )=835.309 E(ELEC)=-12426.444 | | E(HARM)=1472.722 E(CDIH)=3.683 E(NCS )=0.000 E(NOE )=29.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.129 E(kin)=61.032 temperature=5.006 | | Etotal =63.719 grad(E)=0.578 E(BOND)=46.608 E(ANGL)=44.610 | | E(DIHE)=4.005 E(IMPR)=4.444 E(VDW )=21.810 E(ELEC)=34.250 | | E(HARM)=22.445 E(CDIH)=1.787 E(NCS )=0.000 E(NOE )=4.424 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16.780 E(kin)=5992.485 temperature=491.533 | | Etotal =-6009.265 grad(E)=37.026 E(BOND)=2149.075 E(ANGL)=1409.134 | | E(DIHE)=461.784 E(IMPR)=126.824 E(VDW )=845.285 E(ELEC)=-12494.579 | | E(HARM)=1462.583 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=26.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=663.497 E(kin)=226.039 temperature=18.541 | | Etotal =507.964 grad(E)=1.172 E(BOND)=109.346 E(ANGL)=86.920 | | E(DIHE)=4.932 E(IMPR)=6.357 E(VDW )=70.957 E(ELEC)=110.205 | | E(HARM)=319.628 E(CDIH)=2.445 E(NCS )=0.000 E(NOE )=4.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.51938 -10.87917 -4.22733 velocity [A/ps] : -0.01736 -0.05019 0.02387 ang. mom. [amu A/ps] : 40951.47003 -5831.02924 82608.79366 kin. ener. [Kcal/mol] : 0.82861 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: 4090 atoms have been selected out of 4090 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4090 atoms have been selected out of 4090 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4090 SELRPN: 0 atoms have been selected out of 4090 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 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= 12270 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.51938 -10.87917 -4.22733 velocity [A/ps] : -0.02233 -0.01829 0.01294 ang. mom. [amu A/ps] : 170017.27725 20122.22997-191893.56432 kin. ener. [Kcal/mol] : 0.24453 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.51938 -10.87917 -4.22733 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 8863 exclusions, 2702 interactions(1-4) and 6161 GB exclusions NBONDS: found 369500 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)=-466.893 E(kin)=6062.643 temperature=497.288 | | Etotal =-6529.536 grad(E)=35.819 E(BOND)=2077.610 E(ANGL)=1368.998 | | E(DIHE)=1409.338 E(IMPR)=123.903 E(VDW )=854.672 E(ELEC)=-12403.278 | | E(HARM)=0.000 E(CDIH)=7.606 E(NCS )=0.000 E(NOE )=31.615 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 369692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 369849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 369980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 370322 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-624.036 E(kin)=6175.566 temperature=506.550 | | Etotal =-6799.601 grad(E)=35.393 E(BOND)=1957.758 E(ANGL)=1499.942 | | E(DIHE)=1149.191 E(IMPR)=131.706 E(VDW )=732.609 E(ELEC)=-12313.077 | | E(HARM)=0.000 E(CDIH)=4.681 E(NCS )=0.000 E(NOE )=37.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-452.593 E(kin)=6117.349 temperature=501.775 | | Etotal =-6569.942 grad(E)=35.834 E(BOND)=2030.949 E(ANGL)=1473.307 | | E(DIHE)=1266.366 E(IMPR)=141.690 E(VDW )=845.645 E(ELEC)=-12363.793 | | E(HARM)=0.000 E(CDIH)=4.350 E(NCS )=0.000 E(NOE )=31.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.492 E(kin)=80.187 temperature=6.577 | | Etotal =124.763 grad(E)=0.347 E(BOND)=54.503 E(ANGL)=57.851 | | E(DIHE)=69.181 E(IMPR)=10.221 E(VDW )=90.087 E(ELEC)=51.632 | | E(HARM)=0.000 E(CDIH)=2.399 E(NCS )=0.000 E(NOE )=4.421 | | 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 370977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 371506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 372086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 372813 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-883.595 E(kin)=6187.789 temperature=507.553 | | Etotal =-7071.384 grad(E)=35.242 E(BOND)=1879.175 E(ANGL)=1498.447 | | E(DIHE)=1089.654 E(IMPR)=158.820 E(VDW )=609.708 E(ELEC)=-12368.777 | | E(HARM)=0.000 E(CDIH)=3.386 E(NCS )=0.000 E(NOE )=58.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-788.097 E(kin)=6128.409 temperature=502.682 | | Etotal =-6916.507 grad(E)=35.403 E(BOND)=1979.164 E(ANGL)=1504.748 | | E(DIHE)=1114.389 E(IMPR)=139.770 E(VDW )=694.319 E(ELEC)=-12404.256 | | E(HARM)=0.000 E(CDIH)=3.977 E(NCS )=0.000 E(NOE )=51.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.717 E(kin)=49.875 temperature=4.091 | | Etotal =66.983 grad(E)=0.308 E(BOND)=49.116 E(ANGL)=29.228 | | E(DIHE)=12.883 E(IMPR)=7.291 E(VDW )=32.911 E(ELEC)=42.342 | | E(HARM)=0.000 E(CDIH)=1.738 E(NCS )=0.000 E(NOE )=9.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-620.345 E(kin)=6122.879 temperature=502.229 | | Etotal =-6743.224 grad(E)=35.618 E(BOND)=2005.057 E(ANGL)=1489.028 | | E(DIHE)=1190.378 E(IMPR)=140.730 E(VDW )=769.982 E(ELEC)=-12384.024 | | E(HARM)=0.000 E(CDIH)=4.163 E(NCS )=0.000 E(NOE )=41.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=182.833 E(kin)=67.002 temperature=5.496 | | Etotal =200.132 grad(E)=0.393 E(BOND)=57.982 E(ANGL)=48.452 | | E(DIHE)=90.831 E(IMPR)=8.929 E(VDW )=101.608 E(ELEC)=51.368 | | E(HARM)=0.000 E(CDIH)=2.103 E(NCS )=0.000 E(NOE )=12.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 373651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 374711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 375470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 376507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 377415 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1052.474 E(kin)=6127.841 temperature=502.636 | | Etotal =-7180.315 grad(E)=35.134 E(BOND)=1817.687 E(ANGL)=1536.389 | | E(DIHE)=1059.345 E(IMPR)=149.522 E(VDW )=690.690 E(ELEC)=-12501.260 | | E(HARM)=0.000 E(CDIH)=2.377 E(NCS )=0.000 E(NOE )=64.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1025.524 E(kin)=6115.813 temperature=501.649 | | Etotal =-7141.336 grad(E)=35.098 E(BOND)=1940.916 E(ANGL)=1528.400 | | E(DIHE)=1060.539 E(IMPR)=149.424 E(VDW )=663.218 E(ELEC)=-12539.873 | | E(HARM)=0.000 E(CDIH)=3.838 E(NCS )=0.000 E(NOE )=52.201 | | 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 50 steps ----------------------- | E(kin)+E(total)=44.357 E(kin)=51.367 temperature=4.213 | | Etotal =50.728 grad(E)=0.404 E(BOND)=51.547 E(ANGL)=34.625 | | E(DIHE)=9.448 E(IMPR)=5.383 E(VDW )=33.142 E(ELEC)=57.385 | | E(HARM)=0.000 E(CDIH)=1.568 E(NCS )=0.000 E(NOE )=5.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-755.405 E(kin)=6120.524 temperature=502.035 | | Etotal =-6875.928 grad(E)=35.445 E(BOND)=1983.676 E(ANGL)=1502.152 | | E(DIHE)=1147.098 E(IMPR)=143.628 E(VDW )=734.394 E(ELEC)=-12435.974 | | E(HARM)=0.000 E(CDIH)=4.055 E(NCS )=0.000 E(NOE )=45.042 | | 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 150 steps ----------------------- | E(kin)+E(total)=243.769 E(kin)=62.318 temperature=5.112 | | Etotal =250.560 grad(E)=0.466 E(BOND)=63.570 E(ANGL)=48.054 | | E(DIHE)=96.313 E(IMPR)=8.923 E(VDW )=98.904 E(ELEC)=90.853 | | E(HARM)=0.000 E(CDIH)=1.947 E(NCS )=0.000 E(NOE )=11.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 378220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 379201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 380167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 381219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 382371 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1303.056 E(kin)=6126.864 temperature=502.556 | | Etotal =-7429.920 grad(E)=35.287 E(BOND)=1884.251 E(ANGL)=1521.369 | | E(DIHE)=1005.068 E(IMPR)=153.361 E(VDW )=687.446 E(ELEC)=-12746.641 | | E(HARM)=0.000 E(CDIH)=4.124 E(NCS )=0.000 E(NOE )=61.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1178.475 E(kin)=6127.927 temperature=502.643 | | Etotal =-7306.402 grad(E)=34.922 E(BOND)=1923.316 E(ANGL)=1519.096 | | E(DIHE)=1040.663 E(IMPR)=156.954 E(VDW )=669.647 E(ELEC)=-12672.007 | | E(HARM)=0.000 E(CDIH)=4.560 E(NCS )=0.000 E(NOE )=51.370 | | 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 50 steps ----------------------- | E(kin)+E(total)=75.915 E(kin)=42.368 temperature=3.475 | | Etotal =89.611 grad(E)=0.313 E(BOND)=53.372 E(ANGL)=39.240 | | E(DIHE)=19.296 E(IMPR)=5.355 E(VDW )=22.227 E(ELEC)=60.672 | | E(HARM)=0.000 E(CDIH)=2.007 E(NCS )=0.000 E(NOE )=6.304 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-861.172 E(kin)=6122.375 temperature=502.187 | | Etotal =-6983.547 grad(E)=35.314 E(BOND)=1968.586 E(ANGL)=1506.388 | | E(DIHE)=1120.489 E(IMPR)=146.959 E(VDW )=718.207 E(ELEC)=-12494.982 | | E(HARM)=0.000 E(CDIH)=4.181 E(NCS )=0.000 E(NOE )=46.624 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=282.079 E(kin)=58.066 temperature=4.763 | | Etotal =289.548 grad(E)=0.489 E(BOND)=66.530 E(ANGL)=46.590 | | E(DIHE)=95.783 E(IMPR)=10.009 E(VDW )=90.807 E(ELEC)=132.503 | | E(HARM)=0.000 E(CDIH)=1.974 E(NCS )=0.000 E(NOE )=10.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 383566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 384970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 386353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 388596 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1471.325 E(kin)=6004.886 temperature=492.550 | | Etotal =-7476.211 grad(E)=34.324 E(BOND)=1864.319 E(ANGL)=1578.729 | | E(DIHE)=1023.992 E(IMPR)=160.196 E(VDW )=633.568 E(ELEC)=-12796.965 | | E(HARM)=0.000 E(CDIH)=4.780 E(NCS )=0.000 E(NOE )=55.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1456.816 E(kin)=6111.118 temperature=501.264 | | Etotal =-7567.935 grad(E)=34.450 E(BOND)=1883.659 E(ANGL)=1515.956 | | E(DIHE)=1025.289 E(IMPR)=150.841 E(VDW )=668.412 E(ELEC)=-12864.279 | | E(HARM)=0.000 E(CDIH)=5.979 E(NCS )=0.000 E(NOE )=46.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.535 E(kin)=44.715 temperature=3.668 | | Etotal =61.666 grad(E)=0.247 E(BOND)=42.002 E(ANGL)=39.780 | | E(DIHE)=4.989 E(IMPR)=4.458 E(VDW )=27.969 E(ELEC)=62.695 | | E(HARM)=0.000 E(CDIH)=1.911 E(NCS )=0.000 E(NOE )=7.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-980.301 E(kin)=6120.123 temperature=502.003 | | Etotal =-7100.424 grad(E)=35.141 E(BOND)=1951.601 E(ANGL)=1508.301 | | E(DIHE)=1101.449 E(IMPR)=147.736 E(VDW )=708.248 E(ELEC)=-12568.841 | | E(HARM)=0.000 E(CDIH)=4.541 E(NCS )=0.000 E(NOE )=46.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=348.291 E(kin)=55.834 temperature=4.580 | | Etotal =349.961 grad(E)=0.568 E(BOND)=71.048 E(ANGL)=45.472 | | E(DIHE)=93.779 E(IMPR)=9.302 E(VDW )=84.558 E(ELEC)=191.448 | | E(HARM)=0.000 E(CDIH)=2.090 E(NCS )=0.000 E(NOE )=10.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 390178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 391678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 393023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394510 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1539.823 E(kin)=6057.440 temperature=496.861 | | Etotal =-7597.263 grad(E)=34.281 E(BOND)=1886.547 E(ANGL)=1538.388 | | E(DIHE)=1003.566 E(IMPR)=159.830 E(VDW )=703.913 E(ELEC)=-12974.512 | | E(HARM)=0.000 E(CDIH)=10.421 E(NCS )=0.000 E(NOE )=74.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1475.130 E(kin)=6105.589 temperature=500.810 | | Etotal =-7580.719 grad(E)=34.348 E(BOND)=1877.164 E(ANGL)=1537.774 | | E(DIHE)=993.228 E(IMPR)=159.694 E(VDW )=720.616 E(ELEC)=-12926.658 | | E(HARM)=0.000 E(CDIH)=5.560 E(NCS )=0.000 E(NOE )=51.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.396 E(kin)=47.421 temperature=3.890 | | Etotal =69.342 grad(E)=0.389 E(BOND)=44.115 E(ANGL)=36.613 | | E(DIHE)=8.855 E(IMPR)=4.479 E(VDW )=37.489 E(ELEC)=63.416 | | E(HARM)=0.000 E(CDIH)=3.131 E(NCS )=0.000 E(NOE )=9.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1062.773 E(kin)=6117.701 temperature=501.804 | | Etotal =-7180.473 grad(E)=35.009 E(BOND)=1939.195 E(ANGL)=1513.213 | | E(DIHE)=1083.412 E(IMPR)=149.729 E(VDW )=710.310 E(ELEC)=-12628.477 | | E(HARM)=0.000 E(CDIH)=4.710 E(NCS )=0.000 E(NOE )=47.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=368.131 E(kin)=54.791 temperature=4.494 | | Etotal =367.289 grad(E)=0.618 E(BOND)=72.804 E(ANGL)=45.466 | | E(DIHE)=94.702 E(IMPR)=9.763 E(VDW )=78.828 E(ELEC)=221.351 | | E(HARM)=0.000 E(CDIH)=2.327 E(NCS )=0.000 E(NOE )=10.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 395800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 401161 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1687.001 E(kin)=6125.377 temperature=502.434 | | Etotal =-7812.378 grad(E)=34.298 E(BOND)=1877.527 E(ANGL)=1506.483 | | E(DIHE)=990.338 E(IMPR)=153.689 E(VDW )=697.121 E(ELEC)=-13093.949 | | E(HARM)=0.000 E(CDIH)=2.230 E(NCS )=0.000 E(NOE )=54.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1603.793 E(kin)=6116.775 temperature=501.728 | | Etotal =-7720.569 grad(E)=34.168 E(BOND)=1854.662 E(ANGL)=1507.807 | | E(DIHE)=1002.471 E(IMPR)=156.154 E(VDW )=717.908 E(ELEC)=-13015.375 | | E(HARM)=0.000 E(CDIH)=5.181 E(NCS )=0.000 E(NOE )=50.624 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.752 E(kin)=40.605 temperature=3.331 | | Etotal =53.735 grad(E)=0.293 E(BOND)=34.040 E(ANGL)=35.073 | | E(DIHE)=6.228 E(IMPR)=4.614 E(VDW )=49.710 E(ELEC)=55.049 | | E(HARM)=0.000 E(CDIH)=2.506 E(NCS )=0.000 E(NOE )=11.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1140.061 E(kin)=6117.569 temperature=501.793 | | Etotal =-7257.630 grad(E)=34.889 E(BOND)=1927.119 E(ANGL)=1512.441 | | E(DIHE)=1071.849 E(IMPR)=150.646 E(VDW )=711.395 E(ELEC)=-12683.748 | | E(HARM)=0.000 E(CDIH)=4.778 E(NCS )=0.000 E(NOE )=47.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=390.095 E(kin)=52.998 temperature=4.347 | | Etotal =389.565 grad(E)=0.653 E(BOND)=74.725 E(ANGL)=44.172 | | E(DIHE)=92.168 E(IMPR)=9.476 E(VDW )=75.407 E(ELEC)=246.494 | | E(HARM)=0.000 E(CDIH)=2.360 E(NCS )=0.000 E(NOE )=10.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 402453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 403710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 405697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 406913 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1753.031 E(kin)=6130.689 temperature=502.869 | | Etotal =-7883.720 grad(E)=34.242 E(BOND)=1869.488 E(ANGL)=1505.004 | | E(DIHE)=971.099 E(IMPR)=158.826 E(VDW )=678.806 E(ELEC)=-13108.569 | | E(HARM)=0.000 E(CDIH)=2.488 E(NCS )=0.000 E(NOE )=39.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1709.594 E(kin)=6104.065 temperature=500.685 | | Etotal =-7813.660 grad(E)=34.049 E(BOND)=1854.623 E(ANGL)=1491.702 | | E(DIHE)=985.810 E(IMPR)=150.303 E(VDW )=712.152 E(ELEC)=-13060.993 | | E(HARM)=0.000 E(CDIH)=4.823 E(NCS )=0.000 E(NOE )=47.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.809 E(kin)=39.165 temperature=3.213 | | Etotal =45.870 grad(E)=0.243 E(BOND)=36.482 E(ANGL)=34.702 | | E(DIHE)=11.140 E(IMPR)=7.189 E(VDW )=24.705 E(ELEC)=30.300 | | E(HARM)=0.000 E(CDIH)=3.329 E(NCS )=0.000 E(NOE )=10.727 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1211.253 E(kin)=6115.881 temperature=501.655 | | Etotal =-7327.134 grad(E)=34.784 E(BOND)=1918.057 E(ANGL)=1509.849 | | E(DIHE)=1061.094 E(IMPR)=150.604 E(VDW )=711.490 E(ELEC)=-12730.904 | | E(HARM)=0.000 E(CDIH)=4.783 E(NCS )=0.000 E(NOE )=47.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=410.718 E(kin)=51.666 temperature=4.238 | | Etotal =408.496 grad(E)=0.676 E(BOND)=75.013 E(ANGL)=43.644 | | E(DIHE)=90.875 E(IMPR)=9.222 E(VDW )=71.076 E(ELEC)=262.382 | | E(HARM)=0.000 E(CDIH)=2.501 E(NCS )=0.000 E(NOE )=10.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 407979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 409050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 409719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 410783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 411774 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1847.634 E(kin)=6087.857 temperature=499.356 | | Etotal =-7935.491 grad(E)=33.974 E(BOND)=1859.854 E(ANGL)=1459.236 | | E(DIHE)=978.546 E(IMPR)=156.943 E(VDW )=655.135 E(ELEC)=-13089.562 | | E(HARM)=0.000 E(CDIH)=3.981 E(NCS )=0.000 E(NOE )=40.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1815.249 E(kin)=6105.442 temperature=500.798 | | Etotal =-7920.691 grad(E)=33.975 E(BOND)=1841.613 E(ANGL)=1470.914 | | E(DIHE)=978.374 E(IMPR)=156.397 E(VDW )=682.304 E(ELEC)=-13105.452 | | E(HARM)=0.000 E(CDIH)=3.495 E(NCS )=0.000 E(NOE )=51.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.719 E(kin)=53.425 temperature=4.382 | | Etotal =59.464 grad(E)=0.324 E(BOND)=37.240 E(ANGL)=36.973 | | E(DIHE)=6.104 E(IMPR)=4.386 E(VDW )=22.788 E(ELEC)=31.965 | | E(HARM)=0.000 E(CDIH)=1.665 E(NCS )=0.000 E(NOE )=7.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1278.364 E(kin)=6114.721 temperature=501.560 | | Etotal =-7393.084 grad(E)=34.694 E(BOND)=1909.563 E(ANGL)=1505.523 | | E(DIHE)=1051.903 E(IMPR)=151.247 E(VDW )=708.247 E(ELEC)=-12772.521 | | E(HARM)=0.000 E(CDIH)=4.640 E(NCS )=0.000 E(NOE )=48.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=431.443 E(kin)=51.968 temperature=4.263 | | Etotal =428.389 grad(E)=0.695 E(BOND)=75.717 E(ANGL)=44.663 | | E(DIHE)=89.558 E(IMPR)=9.002 E(VDW )=68.061 E(ELEC)=274.161 | | E(HARM)=0.000 E(CDIH)=2.456 E(NCS )=0.000 E(NOE )=10.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 412689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 413631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 414707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 415938 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1814.009 E(kin)=6086.431 temperature=499.239 | | Etotal =-7900.440 grad(E)=33.851 E(BOND)=1857.315 E(ANGL)=1434.083 | | E(DIHE)=978.316 E(IMPR)=158.343 E(VDW )=671.079 E(ELEC)=-13072.000 | | E(HARM)=0.000 E(CDIH)=8.839 E(NCS )=0.000 E(NOE )=63.585 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1817.194 E(kin)=6091.514 temperature=499.656 | | Etotal =-7908.708 grad(E)=34.007 E(BOND)=1841.046 E(ANGL)=1462.212 | | E(DIHE)=983.548 E(IMPR)=151.928 E(VDW )=639.315 E(ELEC)=-13051.903 | | E(HARM)=0.000 E(CDIH)=4.566 E(NCS )=0.000 E(NOE )=60.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.354 E(kin)=39.394 temperature=3.231 | | Etotal =47.161 grad(E)=0.222 E(BOND)=29.290 E(ANGL)=29.928 | | E(DIHE)=5.683 E(IMPR)=6.364 E(VDW )=19.232 E(ELEC)=46.614 | | E(HARM)=0.000 E(CDIH)=2.061 E(NCS )=0.000 E(NOE )=6.175 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-1332.247 E(kin)=6112.400 temperature=501.369 | | Etotal =-7444.647 grad(E)=34.625 E(BOND)=1902.711 E(ANGL)=1501.192 | | E(DIHE)=1045.068 E(IMPR)=151.315 E(VDW )=701.354 E(ELEC)=-12800.459 | | E(HARM)=0.000 E(CDIH)=4.633 E(NCS )=0.000 E(NOE )=49.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=440.194 E(kin)=51.325 temperature=4.210 | | Etotal =435.104 grad(E)=0.694 E(BOND)=75.286 E(ANGL)=45.318 | | E(DIHE)=87.421 E(IMPR)=8.777 E(VDW )=68.071 E(ELEC)=273.660 | | E(HARM)=0.000 E(CDIH)=2.420 E(NCS )=0.000 E(NOE )=10.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 417142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 417942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 419129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 420102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 421208 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1958.352 E(kin)=6098.011 temperature=500.189 | | Etotal =-8056.363 grad(E)=33.644 E(BOND)=1872.129 E(ANGL)=1389.555 | | E(DIHE)=983.071 E(IMPR)=136.198 E(VDW )=604.698 E(ELEC)=-13086.175 | | E(HARM)=0.000 E(CDIH)=3.625 E(NCS )=0.000 E(NOE )=40.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1869.666 E(kin)=6113.088 temperature=501.426 | | Etotal =-7982.754 grad(E)=33.995 E(BOND)=1838.837 E(ANGL)=1450.618 | | E(DIHE)=990.612 E(IMPR)=144.605 E(VDW )=640.185 E(ELEC)=-13097.333 | | E(HARM)=0.000 E(CDIH)=4.786 E(NCS )=0.000 E(NOE )=44.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.692 E(kin)=34.400 temperature=2.822 | | Etotal =63.593 grad(E)=0.233 E(BOND)=40.641 E(ANGL)=32.544 | | E(DIHE)=9.890 E(IMPR)=8.047 E(VDW )=18.225 E(ELEC)=39.699 | | E(HARM)=0.000 E(CDIH)=3.155 E(NCS )=0.000 E(NOE )=9.292 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-1381.103 E(kin)=6112.463 temperature=501.374 | | Etotal =-7493.566 grad(E)=34.568 E(BOND)=1896.904 E(ANGL)=1496.594 | | E(DIHE)=1040.117 E(IMPR)=150.705 E(VDW )=695.793 E(ELEC)=-12827.447 | | E(HARM)=0.000 E(CDIH)=4.647 E(NCS )=0.000 E(NOE )=49.121 | | 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 550 steps ----------------------- | E(kin)+E(total)=447.523 E(kin)=50.024 temperature=4.103 | | Etotal =443.174 grad(E)=0.690 E(BOND)=75.100 E(ANGL)=46.633 | | E(DIHE)=84.862 E(IMPR)=8.924 E(VDW )=67.468 E(ELEC)=274.789 | | E(HARM)=0.000 E(CDIH)=2.496 E(NCS )=0.000 E(NOE )=10.652 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 422485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 423411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 424267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 425340 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1987.006 E(kin)=6081.687 temperature=498.850 | | Etotal =-8068.692 grad(E)=33.745 E(BOND)=1848.788 E(ANGL)=1440.678 | | E(DIHE)=976.351 E(IMPR)=130.207 E(VDW )=670.554 E(ELEC)=-13189.128 | | E(HARM)=0.000 E(CDIH)=4.175 E(NCS )=0.000 E(NOE )=49.682 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1949.671 E(kin)=6099.649 temperature=500.323 | | Etotal =-8049.320 grad(E)=33.933 E(BOND)=1829.703 E(ANGL)=1440.420 | | E(DIHE)=987.504 E(IMPR)=137.028 E(VDW )=616.890 E(ELEC)=-13111.539 | | E(HARM)=0.000 E(CDIH)=5.358 E(NCS )=0.000 E(NOE )=45.317 | | 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 50 steps ----------------------- | E(kin)+E(total)=23.946 E(kin)=28.935 temperature=2.373 | | Etotal =37.194 grad(E)=0.180 E(BOND)=39.504 E(ANGL)=25.426 | | E(DIHE)=7.581 E(IMPR)=4.510 E(VDW )=25.113 E(ELEC)=46.775 | | E(HARM)=0.000 E(CDIH)=1.610 E(NCS )=0.000 E(NOE )=3.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1428.484 E(kin)=6111.395 temperature=501.287 | | Etotal =-7539.879 grad(E)=34.515 E(BOND)=1891.304 E(ANGL)=1491.913 | | E(DIHE)=1035.733 E(IMPR)=149.565 E(VDW )=689.218 E(ELEC)=-12851.122 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=48.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=456.431 E(kin)=48.746 temperature=3.998 | | Etotal =451.382 grad(E)=0.685 E(BOND)=75.134 E(ANGL)=47.837 | | E(DIHE)=82.569 E(IMPR)=9.433 E(VDW )=68.561 E(ELEC)=274.889 | | E(HARM)=0.000 E(CDIH)=2.442 E(NCS )=0.000 E(NOE )=10.303 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 426348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 427220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 428071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 428843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 429575 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2019.588 E(kin)=6092.428 temperature=499.731 | | Etotal =-8112.015 grad(E)=33.808 E(BOND)=1867.494 E(ANGL)=1485.037 | | E(DIHE)=993.083 E(IMPR)=141.026 E(VDW )=537.922 E(ELEC)=-13180.627 | | E(HARM)=0.000 E(CDIH)=1.931 E(NCS )=0.000 E(NOE )=42.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1962.457 E(kin)=6100.094 temperature=500.360 | | Etotal =-8062.551 grad(E)=33.902 E(BOND)=1825.764 E(ANGL)=1478.121 | | E(DIHE)=979.472 E(IMPR)=146.761 E(VDW )=660.100 E(ELEC)=-13202.524 | | E(HARM)=0.000 E(CDIH)=3.674 E(NCS )=0.000 E(NOE )=46.081 | | 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)=41.629 E(kin)=40.062 temperature=3.286 | | Etotal =57.205 grad(E)=0.166 E(BOND)=35.057 E(ANGL)=22.109 | | E(DIHE)=8.388 E(IMPR)=7.283 E(VDW )=39.273 E(ELEC)=43.238 | | E(HARM)=0.000 E(CDIH)=1.877 E(NCS )=0.000 E(NOE )=4.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1469.558 E(kin)=6110.526 temperature=501.215 | | Etotal =-7580.084 grad(E)=34.468 E(BOND)=1886.263 E(ANGL)=1490.852 | | E(DIHE)=1031.405 E(IMPR)=149.350 E(VDW )=686.978 E(ELEC)=-12878.153 | | E(HARM)=0.000 E(CDIH)=4.627 E(NCS )=0.000 E(NOE )=48.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=461.176 E(kin)=48.228 temperature=3.956 | | Etotal =455.766 grad(E)=0.680 E(BOND)=74.903 E(ANGL)=46.513 | | E(DIHE)=80.768 E(IMPR)=9.316 E(VDW )=67.216 E(ELEC)=280.470 | | E(HARM)=0.000 E(CDIH)=2.419 E(NCS )=0.000 E(NOE )=9.995 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 430109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 430961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 431444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 431949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 432605 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1951.583 E(kin)=6088.277 temperature=499.390 | | Etotal =-8039.860 grad(E)=34.420 E(BOND)=1926.934 E(ANGL)=1460.702 | | E(DIHE)=967.541 E(IMPR)=140.856 E(VDW )=670.458 E(ELEC)=-13260.237 | | E(HARM)=0.000 E(CDIH)=5.075 E(NCS )=0.000 E(NOE )=48.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1949.537 E(kin)=6088.450 temperature=499.405 | | Etotal =-8037.986 grad(E)=34.022 E(BOND)=1832.309 E(ANGL)=1486.194 | | E(DIHE)=971.301 E(IMPR)=136.859 E(VDW )=596.543 E(ELEC)=-13106.210 | | E(HARM)=0.000 E(CDIH)=3.851 E(NCS )=0.000 E(NOE )=41.166 | | 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)=40.974 E(kin)=39.474 temperature=3.238 | | Etotal =47.823 grad(E)=0.208 E(BOND)=39.152 E(ANGL)=24.802 | | E(DIHE)=15.333 E(IMPR)=3.064 E(VDW )=44.603 E(ELEC)=56.414 | | E(HARM)=0.000 E(CDIH)=1.696 E(NCS )=0.000 E(NOE )=4.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1503.843 E(kin)=6108.949 temperature=501.086 | | Etotal =-7612.791 grad(E)=34.436 E(BOND)=1882.409 E(ANGL)=1490.519 | | E(DIHE)=1027.112 E(IMPR)=148.458 E(VDW )=680.518 E(ELEC)=-12894.443 | | E(HARM)=0.000 E(CDIH)=4.571 E(NCS )=0.000 E(NOE )=48.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=461.402 E(kin)=47.994 temperature=3.937 | | Etotal =454.923 grad(E)=0.668 E(BOND)=74.244 E(ANGL)=45.324 | | E(DIHE)=79.460 E(IMPR)=9.571 E(VDW )=69.855 E(ELEC)=276.986 | | E(HARM)=0.000 E(CDIH)=2.383 E(NCS )=0.000 E(NOE )=9.893 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 433281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 433688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 434068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 434374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 434789 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2010.922 E(kin)=6028.839 temperature=494.515 | | Etotal =-8039.761 grad(E)=34.384 E(BOND)=1889.279 E(ANGL)=1485.714 | | E(DIHE)=965.156 E(IMPR)=143.303 E(VDW )=602.086 E(ELEC)=-13169.121 | | E(HARM)=0.000 E(CDIH)=5.230 E(NCS )=0.000 E(NOE )=38.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1976.166 E(kin)=6101.643 temperature=500.487 | | Etotal =-8077.810 grad(E)=33.918 E(BOND)=1832.463 E(ANGL)=1486.389 | | E(DIHE)=967.845 E(IMPR)=145.106 E(VDW )=633.827 E(ELEC)=-13196.326 | | E(HARM)=0.000 E(CDIH)=4.904 E(NCS )=0.000 E(NOE )=47.981 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.518 E(kin)=34.802 temperature=2.855 | | Etotal =39.588 grad(E)=0.312 E(BOND)=34.331 E(ANGL)=30.341 | | E(DIHE)=5.608 E(IMPR)=6.900 E(VDW )=39.545 E(ELEC)=26.130 | | E(HARM)=0.000 E(CDIH)=2.528 E(NCS )=0.000 E(NOE )=8.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1535.331 E(kin)=6108.462 temperature=501.046 | | Etotal =-7643.793 grad(E)=34.402 E(BOND)=1879.079 E(ANGL)=1490.244 | | E(DIHE)=1023.161 E(IMPR)=148.234 E(VDW )=677.405 E(ELEC)=-12914.568 | | E(HARM)=0.000 E(CDIH)=4.593 E(NCS )=0.000 E(NOE )=48.059 | | 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 750 steps ----------------------- | E(kin)+E(total)=461.091 E(kin)=47.265 temperature=3.877 | | Etotal =454.662 grad(E)=0.663 E(BOND)=73.338 E(ANGL)=44.494 | | E(DIHE)=78.190 E(IMPR)=9.453 E(VDW )=69.241 E(ELEC)=278.070 | | E(HARM)=0.000 E(CDIH)=2.395 E(NCS )=0.000 E(NOE )=9.825 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 435309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 435779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 436161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 436569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 437088 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1918.735 E(kin)=6097.994 temperature=500.187 | | Etotal =-8016.729 grad(E)=34.379 E(BOND)=1852.368 E(ANGL)=1446.294 | | E(DIHE)=971.063 E(IMPR)=153.304 E(VDW )=595.616 E(ELEC)=-13092.507 | | E(HARM)=0.000 E(CDIH)=1.963 E(NCS )=0.000 E(NOE )=55.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1921.933 E(kin)=6086.267 temperature=499.226 | | Etotal =-8008.200 grad(E)=34.048 E(BOND)=1832.122 E(ANGL)=1475.236 | | E(DIHE)=973.385 E(IMPR)=148.263 E(VDW )=600.252 E(ELEC)=-13083.290 | | E(HARM)=0.000 E(CDIH)=4.818 E(NCS )=0.000 E(NOE )=41.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.689 E(kin)=39.413 temperature=3.233 | | Etotal =46.626 grad(E)=0.339 E(BOND)=39.161 E(ANGL)=37.766 | | E(DIHE)=6.558 E(IMPR)=4.505 E(VDW )=13.057 E(ELEC)=25.077 | | E(HARM)=0.000 E(CDIH)=2.045 E(NCS )=0.000 E(NOE )=7.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1559.493 E(kin)=6107.075 temperature=500.932 | | Etotal =-7666.568 grad(E)=34.379 E(BOND)=1876.144 E(ANGL)=1489.306 | | E(DIHE)=1020.050 E(IMPR)=148.236 E(VDW )=672.583 E(ELEC)=-12925.113 | | E(HARM)=0.000 E(CDIH)=4.607 E(NCS )=0.000 E(NOE )=47.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=456.266 E(kin)=47.120 temperature=3.865 | | Etotal =449.127 grad(E)=0.653 E(BOND)=72.577 E(ANGL)=44.253 | | E(DIHE)=76.677 E(IMPR)=9.222 E(VDW )=69.672 E(ELEC)=272.392 | | E(HARM)=0.000 E(CDIH)=2.375 E(NCS )=0.000 E(NOE )=9.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 437445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 438220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 438863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 439412 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2007.340 E(kin)=6110.119 temperature=501.182 | | Etotal =-8117.459 grad(E)=33.699 E(BOND)=1788.366 E(ANGL)=1466.098 | | E(DIHE)=949.152 E(IMPR)=127.609 E(VDW )=514.186 E(ELEC)=-13017.785 | | E(HARM)=0.000 E(CDIH)=10.524 E(NCS )=0.000 E(NOE )=44.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2025.790 E(kin)=6105.349 temperature=500.791 | | Etotal =-8131.139 grad(E)=33.928 E(BOND)=1819.210 E(ANGL)=1459.874 | | E(DIHE)=950.138 E(IMPR)=144.098 E(VDW )=536.149 E(ELEC)=-13096.911 | | E(HARM)=0.000 E(CDIH)=6.138 E(NCS )=0.000 E(NOE )=50.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.631 E(kin)=46.665 temperature=3.828 | | Etotal =53.924 grad(E)=0.261 E(BOND)=37.488 E(ANGL)=19.491 | | E(DIHE)=5.689 E(IMPR)=8.806 E(VDW )=22.143 E(ELEC)=37.244 | | E(HARM)=0.000 E(CDIH)=3.171 E(NCS )=0.000 E(NOE )=2.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1586.923 E(kin)=6106.973 temperature=500.924 | | Etotal =-7693.896 grad(E)=34.353 E(BOND)=1872.795 E(ANGL)=1487.575 | | E(DIHE)=1015.937 E(IMPR)=147.993 E(VDW )=664.558 E(ELEC)=-12935.219 | | E(HARM)=0.000 E(CDIH)=4.697 E(NCS )=0.000 E(NOE )=47.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=456.190 E(kin)=47.095 temperature=3.863 | | Etotal =449.410 grad(E)=0.645 E(BOND)=72.247 E(ANGL)=43.743 | | E(DIHE)=76.197 E(IMPR)=9.250 E(VDW )=75.020 E(ELEC)=267.485 | | E(HARM)=0.000 E(CDIH)=2.456 E(NCS )=0.000 E(NOE )=9.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 440049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 440487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 441191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 441660 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2001.498 E(kin)=6140.748 temperature=503.694 | | Etotal =-8142.246 grad(E)=33.909 E(BOND)=1803.706 E(ANGL)=1443.308 | | E(DIHE)=948.429 E(IMPR)=136.587 E(VDW )=484.392 E(ELEC)=-13006.309 | | E(HARM)=0.000 E(CDIH)=1.863 E(NCS )=0.000 E(NOE )=45.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1968.570 E(kin)=6096.434 temperature=500.059 | | Etotal =-8065.003 grad(E)=33.999 E(BOND)=1827.556 E(ANGL)=1489.777 | | E(DIHE)=954.312 E(IMPR)=133.245 E(VDW )=510.868 E(ELEC)=-13031.433 | | E(HARM)=0.000 E(CDIH)=5.430 E(NCS )=0.000 E(NOE )=45.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.817 E(kin)=31.828 temperature=2.611 | | Etotal =41.485 grad(E)=0.236 E(BOND)=31.489 E(ANGL)=21.637 | | E(DIHE)=5.510 E(IMPR)=4.964 E(VDW )=31.355 E(ELEC)=33.960 | | E(HARM)=0.000 E(CDIH)=2.770 E(NCS )=0.000 E(NOE )=8.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1608.125 E(kin)=6106.388 temperature=500.876 | | Etotal =-7714.513 grad(E)=34.333 E(BOND)=1870.282 E(ANGL)=1487.697 | | E(DIHE)=1012.514 E(IMPR)=147.173 E(VDW )=656.020 E(ELEC)=-12940.564 | | E(HARM)=0.000 E(CDIH)=4.738 E(NCS )=0.000 E(NOE )=47.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=451.925 E(kin)=46.441 temperature=3.809 | | Etotal =445.051 grad(E)=0.635 E(BOND)=71.360 E(ANGL)=42.819 | | E(DIHE)=75.395 E(IMPR)=9.674 E(VDW )=81.298 E(ELEC)=261.004 | | E(HARM)=0.000 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=9.528 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 442210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 442915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 443616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 444098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 444552 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1921.343 E(kin)=6161.071 temperature=505.361 | | Etotal =-8082.414 grad(E)=34.365 E(BOND)=1833.417 E(ANGL)=1477.884 | | E(DIHE)=939.592 E(IMPR)=133.435 E(VDW )=627.201 E(ELEC)=-13138.341 | | E(HARM)=0.000 E(CDIH)=11.615 E(NCS )=0.000 E(NOE )=32.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1943.199 E(kin)=6087.467 temperature=499.324 | | Etotal =-8030.667 grad(E)=34.071 E(BOND)=1835.532 E(ANGL)=1482.019 | | E(DIHE)=949.119 E(IMPR)=134.332 E(VDW )=610.463 E(ELEC)=-13094.800 | | E(HARM)=0.000 E(CDIH)=4.308 E(NCS )=0.000 E(NOE )=48.361 | | 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)=39.238 E(kin)=32.448 temperature=2.662 | | Etotal =41.896 grad(E)=0.167 E(BOND)=39.591 E(ANGL)=24.344 | | E(DIHE)=8.905 E(IMPR)=2.265 E(VDW )=64.224 E(ELEC)=65.872 | | E(HARM)=0.000 E(CDIH)=2.658 E(NCS )=0.000 E(NOE )=11.682 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-1625.761 E(kin)=6105.392 temperature=500.794 | | Etotal =-7731.153 grad(E)=34.319 E(BOND)=1868.453 E(ANGL)=1487.398 | | E(DIHE)=1009.177 E(IMPR)=146.497 E(VDW )=653.622 E(ELEC)=-12948.682 | | E(HARM)=0.000 E(CDIH)=4.716 E(NCS )=0.000 E(NOE )=47.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=446.281 E(kin)=46.006 temperature=3.774 | | Etotal =439.001 grad(E)=0.622 E(BOND)=70.476 E(ANGL)=42.068 | | E(DIHE)=74.765 E(IMPR)=9.856 E(VDW )=81.130 E(ELEC)=256.812 | | E(HARM)=0.000 E(CDIH)=2.491 E(NCS )=0.000 E(NOE )=9.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 445098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 445346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 445808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 446353 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2093.227 E(kin)=6049.883 temperature=496.241 | | Etotal =-8143.110 grad(E)=34.581 E(BOND)=1863.757 E(ANGL)=1459.380 | | E(DIHE)=949.972 E(IMPR)=132.741 E(VDW )=571.420 E(ELEC)=-13154.791 | | E(HARM)=0.000 E(CDIH)=1.581 E(NCS )=0.000 E(NOE )=32.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2037.909 E(kin)=6114.433 temperature=501.536 | | Etotal =-8152.342 grad(E)=33.939 E(BOND)=1832.106 E(ANGL)=1451.787 | | E(DIHE)=943.562 E(IMPR)=133.652 E(VDW )=607.838 E(ELEC)=-13178.528 | | E(HARM)=0.000 E(CDIH)=5.495 E(NCS )=0.000 E(NOE )=51.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.764 E(kin)=33.927 temperature=2.783 | | Etotal =41.128 grad(E)=0.326 E(BOND)=34.171 E(ANGL)=31.734 | | E(DIHE)=6.560 E(IMPR)=5.517 E(VDW )=20.173 E(ELEC)=49.040 | | E(HARM)=0.000 E(CDIH)=2.466 E(NCS )=0.000 E(NOE )=10.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1646.368 E(kin)=6105.844 temperature=500.831 | | Etotal =-7752.212 grad(E)=34.300 E(BOND)=1866.636 E(ANGL)=1485.618 | | E(DIHE)=1005.896 E(IMPR)=145.855 E(VDW )=651.333 E(ELEC)=-12960.174 | | E(HARM)=0.000 E(CDIH)=4.755 E(NCS )=0.000 E(NOE )=47.870 | | 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 1000 steps ----------------------- | E(kin)+E(total)=444.239 E(kin)=45.521 temperature=3.734 | | Etotal =437.718 grad(E)=0.616 E(BOND)=69.568 E(ANGL)=42.330 | | E(DIHE)=74.276 E(IMPR)=10.082 E(VDW )=79.830 E(ELEC)=255.508 | | E(HARM)=0.000 E(CDIH)=2.496 E(NCS )=0.000 E(NOE )=9.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 446714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 446948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 447395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 447679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1949.655 E(kin)=6164.913 temperature=505.676 | | Etotal =-8114.568 grad(E)=33.834 E(BOND)=1781.461 E(ANGL)=1451.636 | | E(DIHE)=949.778 E(IMPR)=143.911 E(VDW )=580.081 E(ELEC)=-13095.240 | | E(HARM)=0.000 E(CDIH)=5.344 E(NCS )=0.000 E(NOE )=68.461 | | 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)=-2009.071 E(kin)=6079.610 temperature=498.680 | | Etotal =-8088.681 grad(E)=33.981 E(BOND)=1826.544 E(ANGL)=1478.732 | | E(DIHE)=950.711 E(IMPR)=139.121 E(VDW )=606.538 E(ELEC)=-13149.557 | | E(HARM)=0.000 E(CDIH)=4.693 E(NCS )=0.000 E(NOE )=54.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.421 E(kin)=40.432 temperature=3.316 | | Etotal =54.534 grad(E)=0.353 E(BOND)=38.162 E(ANGL)=31.598 | | E(DIHE)=3.495 E(IMPR)=4.525 E(VDW )=40.157 E(ELEC)=42.113 | | E(HARM)=0.000 E(CDIH)=2.781 E(NCS )=0.000 E(NOE )=9.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1663.640 E(kin)=6104.595 temperature=500.729 | | Etotal =-7768.234 grad(E)=34.285 E(BOND)=1864.727 E(ANGL)=1485.290 | | E(DIHE)=1003.268 E(IMPR)=145.534 E(VDW )=649.200 E(ELEC)=-12969.192 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=48.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=440.476 E(kin)=45.635 temperature=3.743 | | Etotal =433.300 grad(E)=0.610 E(BOND)=68.931 E(ANGL)=41.907 | | E(DIHE)=73.437 E(IMPR)=9.992 E(VDW )=78.976 E(ELEC)=252.758 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=9.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 448037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 448517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 448842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 449333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 449839 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2061.657 E(kin)=6056.113 temperature=496.752 | | Etotal =-8117.770 grad(E)=33.799 E(BOND)=1810.515 E(ANGL)=1471.495 | | E(DIHE)=949.006 E(IMPR)=144.891 E(VDW )=538.357 E(ELEC)=-13093.752 | | E(HARM)=0.000 E(CDIH)=3.227 E(NCS )=0.000 E(NOE )=58.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2011.688 E(kin)=6106.578 temperature=500.892 | | Etotal =-8118.266 grad(E)=33.998 E(BOND)=1829.243 E(ANGL)=1482.189 | | E(DIHE)=948.343 E(IMPR)=146.134 E(VDW )=505.814 E(ELEC)=-13084.728 | | E(HARM)=0.000 E(CDIH)=4.763 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.544 E(kin)=40.909 temperature=3.356 | | Etotal =58.590 grad(E)=0.276 E(BOND)=38.270 E(ANGL)=34.376 | | E(DIHE)=4.392 E(IMPR)=4.685 E(VDW )=37.466 E(ELEC)=71.825 | | E(HARM)=0.000 E(CDIH)=2.456 E(NCS )=0.000 E(NOE )=7.255 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1679.460 E(kin)=6104.685 temperature=500.736 | | Etotal =-7784.145 grad(E)=34.272 E(BOND)=1863.114 E(ANGL)=1485.149 | | E(DIHE)=1000.772 E(IMPR)=145.562 E(VDW )=642.682 E(ELEC)=-12974.444 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=48.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=436.526 E(kin)=45.433 temperature=3.727 | | Etotal =429.752 grad(E)=0.602 E(BOND)=68.240 E(ANGL)=41.599 | | E(DIHE)=72.661 E(IMPR)=9.814 E(VDW )=83.123 E(ELEC)=248.589 | | E(HARM)=0.000 E(CDIH)=2.508 E(NCS )=0.000 E(NOE )=9.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 450258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 450650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 450800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 451387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 451797 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1993.201 E(kin)=6130.545 temperature=502.857 | | Etotal =-8123.746 grad(E)=33.484 E(BOND)=1778.934 E(ANGL)=1517.891 | | E(DIHE)=952.799 E(IMPR)=144.814 E(VDW )=549.405 E(ELEC)=-13120.963 | | E(HARM)=0.000 E(CDIH)=5.208 E(NCS )=0.000 E(NOE )=48.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2027.036 E(kin)=6088.283 temperature=499.391 | | Etotal =-8115.319 grad(E)=34.033 E(BOND)=1829.042 E(ANGL)=1492.036 | | E(DIHE)=957.326 E(IMPR)=143.670 E(VDW )=526.256 E(ELEC)=-13117.653 | | E(HARM)=0.000 E(CDIH)=5.207 E(NCS )=0.000 E(NOE )=48.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.065 E(kin)=36.103 temperature=2.961 | | Etotal =39.177 grad(E)=0.244 E(BOND)=35.188 E(ANGL)=26.070 | | E(DIHE)=6.693 E(IMPR)=4.963 E(VDW )=13.127 E(ELEC)=22.129 | | E(HARM)=0.000 E(CDIH)=2.050 E(NCS )=0.000 E(NOE )=5.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1694.572 E(kin)=6103.972 temperature=500.678 | | Etotal =-7798.544 grad(E)=34.262 E(BOND)=1861.632 E(ANGL)=1485.448 | | E(DIHE)=998.883 E(IMPR)=145.479 E(VDW )=637.620 E(ELEC)=-12980.671 | | E(HARM)=0.000 E(CDIH)=4.772 E(NCS )=0.000 E(NOE )=48.292 | | 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 1150 steps ----------------------- | E(kin)+E(total)=432.791 E(kin)=45.191 temperature=3.707 | | Etotal =425.776 grad(E)=0.593 E(BOND)=67.501 E(ANGL)=41.071 | | E(DIHE)=71.627 E(IMPR)=9.662 E(VDW )=84.737 E(ELEC)=244.916 | | E(HARM)=0.000 E(CDIH)=2.491 E(NCS )=0.000 E(NOE )=9.603 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 452361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 452857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453682 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1976.390 E(kin)=6087.825 temperature=499.353 | | Etotal =-8064.216 grad(E)=34.143 E(BOND)=1828.945 E(ANGL)=1515.255 | | E(DIHE)=943.190 E(IMPR)=132.158 E(VDW )=481.541 E(ELEC)=-13019.476 | | E(HARM)=0.000 E(CDIH)=2.909 E(NCS )=0.000 E(NOE )=51.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1919.231 E(kin)=6094.102 temperature=499.868 | | Etotal =-8013.333 grad(E)=34.203 E(BOND)=1838.375 E(ANGL)=1508.990 | | E(DIHE)=955.641 E(IMPR)=146.616 E(VDW )=535.388 E(ELEC)=-13045.721 | | E(HARM)=0.000 E(CDIH)=4.540 E(NCS )=0.000 E(NOE )=42.839 | | 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)=32.901 E(kin)=41.114 temperature=3.372 | | Etotal =46.927 grad(E)=0.218 E(BOND)=29.325 E(ANGL)=24.836 | | E(DIHE)=7.571 E(IMPR)=7.622 E(VDW )=36.174 E(ELEC)=33.058 | | E(HARM)=0.000 E(CDIH)=2.989 E(NCS )=0.000 E(NOE )=6.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1703.933 E(kin)=6103.560 temperature=500.644 | | Etotal =-7807.493 grad(E)=34.259 E(BOND)=1860.663 E(ANGL)=1486.429 | | E(DIHE)=997.081 E(IMPR)=145.527 E(VDW )=633.360 E(ELEC)=-12983.381 | | E(HARM)=0.000 E(CDIH)=4.762 E(NCS )=0.000 E(NOE )=48.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=426.103 E(kin)=45.072 temperature=3.697 | | Etotal =419.125 grad(E)=0.582 E(BOND)=66.513 E(ANGL)=40.796 | | E(DIHE)=70.667 E(IMPR)=9.588 E(VDW )=85.749 E(ELEC)=240.206 | | E(HARM)=0.000 E(CDIH)=2.515 E(NCS )=0.000 E(NOE )=9.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 454072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455208 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1952.648 E(kin)=6111.435 temperature=501.290 | | Etotal =-8064.083 grad(E)=33.910 E(BOND)=1825.600 E(ANGL)=1445.775 | | E(DIHE)=967.238 E(IMPR)=133.893 E(VDW )=520.036 E(ELEC)=-13011.655 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=49.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1991.124 E(kin)=6092.951 temperature=499.774 | | Etotal =-8084.074 grad(E)=34.042 E(BOND)=1825.506 E(ANGL)=1482.212 | | E(DIHE)=952.361 E(IMPR)=139.548 E(VDW )=494.953 E(ELEC)=-13029.938 | | E(HARM)=0.000 E(CDIH)=3.872 E(NCS )=0.000 E(NOE )=47.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.475 E(kin)=26.284 temperature=2.156 | | Etotal =34.689 grad(E)=0.138 E(BOND)=27.386 E(ANGL)=29.154 | | E(DIHE)=10.586 E(IMPR)=7.026 E(VDW )=15.965 E(ELEC)=28.195 | | E(HARM)=0.000 E(CDIH)=1.547 E(NCS )=0.000 E(NOE )=5.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1715.421 E(kin)=6103.136 temperature=500.609 | | Etotal =-7818.557 grad(E)=34.251 E(BOND)=1859.257 E(ANGL)=1486.260 | | E(DIHE)=995.292 E(IMPR)=145.288 E(VDW )=627.824 E(ELEC)=-12985.243 | | E(HARM)=0.000 E(CDIH)=4.727 E(NCS )=0.000 E(NOE )=48.039 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=421.294 E(kin)=44.521 temperature=3.652 | | Etotal =414.276 grad(E)=0.573 E(BOND)=65.760 E(ANGL)=40.403 | | E(DIHE)=69.823 E(IMPR)=9.571 E(VDW )=88.344 E(ELEC)=235.597 | | E(HARM)=0.000 E(CDIH)=2.489 E(NCS )=0.000 E(NOE )=9.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 455531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456039 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1937.216 E(kin)=6144.371 temperature=503.992 | | Etotal =-8081.587 grad(E)=33.879 E(BOND)=1860.998 E(ANGL)=1450.232 | | E(DIHE)=966.866 E(IMPR)=132.311 E(VDW )=533.410 E(ELEC)=-13079.035 | | E(HARM)=0.000 E(CDIH)=4.713 E(NCS )=0.000 E(NOE )=48.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1941.942 E(kin)=6095.526 temperature=499.985 | | Etotal =-8037.468 grad(E)=34.113 E(BOND)=1840.307 E(ANGL)=1489.228 | | E(DIHE)=965.760 E(IMPR)=133.227 E(VDW )=516.431 E(ELEC)=-13034.788 | | E(HARM)=0.000 E(CDIH)=5.210 E(NCS )=0.000 E(NOE )=47.157 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.016 E(kin)=37.402 temperature=3.068 | | Etotal =37.447 grad(E)=0.277 E(BOND)=32.331 E(ANGL)=39.973 | | E(DIHE)=10.750 E(IMPR)=6.447 E(VDW )=19.091 E(ELEC)=28.644 | | E(HARM)=0.000 E(CDIH)=2.374 E(NCS )=0.000 E(NOE )=5.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1724.133 E(kin)=6102.843 temperature=500.585 | | Etotal =-7826.976 grad(E)=34.245 E(BOND)=1858.528 E(ANGL)=1486.374 | | E(DIHE)=994.156 E(IMPR)=144.824 E(VDW )=623.540 E(ELEC)=-12987.149 | | E(HARM)=0.000 E(CDIH)=4.745 E(NCS )=0.000 E(NOE )=48.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=415.410 E(kin)=44.293 temperature=3.633 | | Etotal =408.472 grad(E)=0.565 E(BOND)=64.897 E(ANGL)=40.391 | | E(DIHE)=68.735 E(IMPR)=9.750 E(VDW )=89.316 E(ELEC)=231.287 | | E(HARM)=0.000 E(CDIH)=2.487 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 456330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456962 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1966.407 E(kin)=6106.969 temperature=500.924 | | Etotal =-8073.376 grad(E)=33.929 E(BOND)=1868.509 E(ANGL)=1437.829 | | E(DIHE)=969.075 E(IMPR)=139.266 E(VDW )=526.809 E(ELEC)=-13051.874 | | E(HARM)=0.000 E(CDIH)=3.466 E(NCS )=0.000 E(NOE )=33.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2011.334 E(kin)=6097.410 temperature=500.140 | | Etotal =-8108.744 grad(E)=34.101 E(BOND)=1833.576 E(ANGL)=1477.128 | | E(DIHE)=961.055 E(IMPR)=138.685 E(VDW )=563.293 E(ELEC)=-13129.043 | | E(HARM)=0.000 E(CDIH)=4.915 E(NCS )=0.000 E(NOE )=41.645 | | 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)=39.894 E(kin)=42.044 temperature=3.449 | | Etotal =54.105 grad(E)=0.293 E(BOND)=30.278 E(ANGL)=29.729 | | E(DIHE)=4.720 E(IMPR)=2.932 E(VDW )=36.760 E(ELEC)=53.187 | | E(HARM)=0.000 E(CDIH)=1.895 E(NCS )=0.000 E(NOE )=8.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1734.770 E(kin)=6102.642 temperature=500.569 | | Etotal =-7837.412 grad(E)=34.240 E(BOND)=1857.604 E(ANGL)=1486.032 | | E(DIHE)=992.931 E(IMPR)=144.596 E(VDW )=621.308 E(ELEC)=-12992.404 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=47.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=411.309 E(kin)=44.224 temperature=3.627 | | Etotal =404.487 grad(E)=0.558 E(BOND)=64.123 E(ANGL)=40.085 | | E(DIHE)=67.745 E(IMPR)=9.654 E(VDW )=88.665 E(ELEC)=228.769 | | E(HARM)=0.000 E(CDIH)=2.467 E(NCS )=0.000 E(NOE )=9.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 457087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457008 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1948.045 E(kin)=6105.700 temperature=500.820 | | Etotal =-8053.745 grad(E)=33.982 E(BOND)=1861.835 E(ANGL)=1433.813 | | E(DIHE)=965.796 E(IMPR)=130.237 E(VDW )=462.502 E(ELEC)=-12965.996 | | E(HARM)=0.000 E(CDIH)=3.600 E(NCS )=0.000 E(NOE )=54.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1981.436 E(kin)=6093.492 temperature=499.818 | | Etotal =-8074.928 grad(E)=34.177 E(BOND)=1836.246 E(ANGL)=1455.381 | | E(DIHE)=970.997 E(IMPR)=139.049 E(VDW )=487.385 E(ELEC)=-13011.326 | | E(HARM)=0.000 E(CDIH)=5.077 E(NCS )=0.000 E(NOE )=42.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.021 E(kin)=35.515 temperature=2.913 | | Etotal =39.808 grad(E)=0.275 E(BOND)=39.176 E(ANGL)=33.000 | | E(DIHE)=9.916 E(IMPR)=4.466 E(VDW )=19.067 E(ELEC)=37.916 | | E(HARM)=0.000 E(CDIH)=2.728 E(NCS )=0.000 E(NOE )=5.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1743.579 E(kin)=6102.315 temperature=500.542 | | Etotal =-7845.895 grad(E)=34.238 E(BOND)=1856.841 E(ANGL)=1484.937 | | E(DIHE)=992.147 E(IMPR)=144.398 E(VDW )=616.525 E(ELEC)=-12993.080 | | E(HARM)=0.000 E(CDIH)=4.763 E(NCS )=0.000 E(NOE )=47.573 | | 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 1400 steps ----------------------- | E(kin)+E(total)=406.497 E(kin)=43.975 temperature=3.607 | | Etotal =399.708 grad(E)=0.550 E(BOND)=63.525 E(ANGL)=40.257 | | E(DIHE)=66.675 E(IMPR)=9.573 E(VDW )=90.616 E(ELEC)=224.788 | | E(HARM)=0.000 E(CDIH)=2.478 E(NCS )=0.000 E(NOE )=9.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456978 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2083.423 E(kin)=6115.133 temperature=501.593 | | Etotal =-8198.556 grad(E)=34.259 E(BOND)=1887.608 E(ANGL)=1457.529 | | E(DIHE)=953.912 E(IMPR)=128.217 E(VDW )=561.539 E(ELEC)=-13227.220 | | E(HARM)=0.000 E(CDIH)=3.356 E(NCS )=0.000 E(NOE )=36.502 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1977.620 E(kin)=6114.052 temperature=501.505 | | Etotal =-8091.672 grad(E)=34.227 E(BOND)=1844.662 E(ANGL)=1486.374 | | E(DIHE)=957.013 E(IMPR)=130.820 E(VDW )=516.215 E(ELEC)=-13083.466 | | E(HARM)=0.000 E(CDIH)=4.622 E(NCS )=0.000 E(NOE )=52.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.310 E(kin)=43.502 temperature=3.568 | | Etotal =75.031 grad(E)=0.370 E(BOND)=41.825 E(ANGL)=38.824 | | E(DIHE)=8.148 E(IMPR)=9.170 E(VDW )=47.624 E(ELEC)=92.071 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=8.910 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-1751.650 E(kin)=6102.720 temperature=500.575 | | Etotal =-7854.370 grad(E)=34.237 E(BOND)=1856.421 E(ANGL)=1484.987 | | E(DIHE)=990.936 E(IMPR)=143.930 E(VDW )=613.066 E(ELEC)=-12996.197 | | E(HARM)=0.000 E(CDIH)=4.758 E(NCS )=0.000 E(NOE )=47.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=401.816 E(kin)=44.011 temperature=3.610 | | Etotal =395.553 grad(E)=0.545 E(BOND)=62.941 E(ANGL)=40.210 | | E(DIHE)=65.846 E(IMPR)=9.875 E(VDW )=91.331 E(ELEC)=222.152 | | E(HARM)=0.000 E(CDIH)=2.477 E(NCS )=0.000 E(NOE )=9.307 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 457107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457276 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2065.592 E(kin)=6014.528 temperature=493.341 | | Etotal =-8080.120 grad(E)=34.300 E(BOND)=1894.765 E(ANGL)=1496.446 | | E(DIHE)=954.304 E(IMPR)=137.794 E(VDW )=547.401 E(ELEC)=-13163.822 | | E(HARM)=0.000 E(CDIH)=6.223 E(NCS )=0.000 E(NOE )=46.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2103.415 E(kin)=6090.580 temperature=499.579 | | Etotal =-8193.995 grad(E)=33.955 E(BOND)=1826.902 E(ANGL)=1444.796 | | E(DIHE)=955.248 E(IMPR)=136.279 E(VDW )=622.906 E(ELEC)=-13230.960 | | E(HARM)=0.000 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=47.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.885 E(kin)=34.411 temperature=2.823 | | Etotal =39.283 grad(E)=0.244 E(BOND)=37.923 E(ANGL)=31.671 | | E(DIHE)=4.154 E(IMPR)=5.814 E(VDW )=56.657 E(ELEC)=66.714 | | E(HARM)=0.000 E(CDIH)=1.434 E(NCS )=0.000 E(NOE )=4.574 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-1763.375 E(kin)=6102.315 temperature=500.542 | | Etotal =-7865.691 grad(E)=34.228 E(BOND)=1855.437 E(ANGL)=1483.647 | | E(DIHE)=989.746 E(IMPR)=143.675 E(VDW )=613.394 E(ELEC)=-13004.022 | | E(HARM)=0.000 E(CDIH)=4.704 E(NCS )=0.000 E(NOE )=47.727 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=400.084 E(kin)=43.779 temperature=3.591 | | Etotal =393.720 grad(E)=0.540 E(BOND)=62.494 E(ANGL)=40.601 | | E(DIHE)=65.060 E(IMPR)=9.863 E(VDW )=90.407 E(ELEC)=222.780 | | E(HARM)=0.000 E(CDIH)=2.466 E(NCS )=0.000 E(NOE )=9.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 457261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457027 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1952.830 E(kin)=6034.512 temperature=494.980 | | Etotal =-7987.342 grad(E)=34.312 E(BOND)=1856.973 E(ANGL)=1521.304 | | E(DIHE)=954.056 E(IMPR)=138.592 E(VDW )=425.781 E(ELEC)=-12928.744 | | E(HARM)=0.000 E(CDIH)=2.400 E(NCS )=0.000 E(NOE )=42.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2100.825 E(kin)=6082.444 temperature=498.912 | | Etotal =-8183.268 grad(E)=33.930 E(BOND)=1828.899 E(ANGL)=1456.799 | | E(DIHE)=946.537 E(IMPR)=138.367 E(VDW )=491.760 E(ELEC)=-13099.389 | | E(HARM)=0.000 E(CDIH)=3.947 E(NCS )=0.000 E(NOE )=49.812 | | 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)=64.981 E(kin)=60.049 temperature=4.926 | | Etotal =98.788 grad(E)=0.291 E(BOND)=30.174 E(ANGL)=28.709 | | E(DIHE)=8.319 E(IMPR)=7.614 E(VDW )=45.683 E(ELEC)=114.270 | | E(HARM)=0.000 E(CDIH)=2.353 E(NCS )=0.000 E(NOE )=8.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1774.261 E(kin)=6101.674 temperature=500.489 | | Etotal =-7875.935 grad(E)=34.218 E(BOND)=1854.581 E(ANGL)=1482.781 | | E(DIHE)=988.352 E(IMPR)=143.504 E(VDW )=609.471 E(ELEC)=-13007.098 | | E(HARM)=0.000 E(CDIH)=4.680 E(NCS )=0.000 E(NOE )=47.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=398.240 E(kin)=44.536 temperature=3.653 | | Etotal =391.763 grad(E)=0.536 E(BOND)=61.894 E(ANGL)=40.550 | | E(DIHE)=64.473 E(IMPR)=9.843 E(VDW )=91.864 E(ELEC)=220.760 | | E(HARM)=0.000 E(CDIH)=2.466 E(NCS )=0.000 E(NOE )=9.168 | | 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 456902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2039.536 E(kin)=6077.438 temperature=498.501 | | Etotal =-8116.974 grad(E)=34.468 E(BOND)=1850.073 E(ANGL)=1478.110 | | E(DIHE)=939.923 E(IMPR)=132.926 E(VDW )=478.864 E(ELEC)=-13051.417 | | E(HARM)=0.000 E(CDIH)=2.748 E(NCS )=0.000 E(NOE )=51.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1959.659 E(kin)=6108.471 temperature=501.047 | | Etotal =-8068.130 grad(E)=34.108 E(BOND)=1841.860 E(ANGL)=1458.660 | | E(DIHE)=951.377 E(IMPR)=134.138 E(VDW )=451.998 E(ELEC)=-12964.909 | | E(HARM)=0.000 E(CDIH)=3.768 E(NCS )=0.000 E(NOE )=54.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.357 E(kin)=34.705 temperature=2.847 | | Etotal =60.176 grad(E)=0.355 E(BOND)=27.352 E(ANGL)=28.874 | | E(DIHE)=9.801 E(IMPR)=3.712 E(VDW )=14.172 E(ELEC)=59.858 | | E(HARM)=0.000 E(CDIH)=1.973 E(NCS )=0.000 E(NOE )=7.106 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-1780.054 E(kin)=6101.887 temperature=500.507 | | Etotal =-7881.941 grad(E)=34.215 E(BOND)=1854.184 E(ANGL)=1482.027 | | E(DIHE)=987.197 E(IMPR)=143.211 E(VDW )=604.550 E(ELEC)=-13005.780 | | E(HARM)=0.000 E(CDIH)=4.651 E(NCS )=0.000 E(NOE )=48.019 | | 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 1600 steps ----------------------- | E(kin)+E(total)=393.361 E(kin)=44.278 temperature=3.632 | | Etotal =387.186 grad(E)=0.532 E(BOND)=61.151 E(ANGL)=40.455 | | E(DIHE)=63.806 E(IMPR)=9.846 E(VDW )=94.511 E(ELEC)=217.664 | | E(HARM)=0.000 E(CDIH)=2.458 E(NCS )=0.000 E(NOE )=9.196 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 456584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456441 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2100.631 E(kin)=6124.457 temperature=502.358 | | Etotal =-8225.088 grad(E)=34.555 E(BOND)=1863.102 E(ANGL)=1479.123 | | E(DIHE)=946.245 E(IMPR)=135.107 E(VDW )=514.379 E(ELEC)=-13193.992 | | E(HARM)=0.000 E(CDIH)=3.419 E(NCS )=0.000 E(NOE )=27.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2018.562 E(kin)=6105.522 temperature=500.805 | | Etotal =-8124.084 grad(E)=34.103 E(BOND)=1839.180 E(ANGL)=1465.349 | | E(DIHE)=938.306 E(IMPR)=144.655 E(VDW )=557.513 E(ELEC)=-13113.020 | | E(HARM)=0.000 E(CDIH)=3.234 E(NCS )=0.000 E(NOE )=40.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.218 E(kin)=43.407 temperature=3.560 | | Etotal =62.361 grad(E)=0.377 E(BOND)=27.714 E(ANGL)=26.676 | | E(DIHE)=4.649 E(IMPR)=5.453 E(VDW )=32.876 E(ELEC)=61.295 | | E(HARM)=0.000 E(CDIH)=1.987 E(NCS )=0.000 E(NOE )=8.438 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1787.282 E(kin)=6101.997 temperature=500.516 | | Etotal =-7889.279 grad(E)=34.211 E(BOND)=1853.729 E(ANGL)=1481.522 | | E(DIHE)=985.715 E(IMPR)=143.255 E(VDW )=603.124 E(ELEC)=-13009.030 | | E(HARM)=0.000 E(CDIH)=4.608 E(NCS )=0.000 E(NOE )=47.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=389.545 E(kin)=44.256 temperature=3.630 | | Etotal =383.681 grad(E)=0.528 E(BOND)=60.465 E(ANGL)=40.209 | | E(DIHE)=63.394 E(IMPR)=9.746 E(VDW )=93.591 E(ELEC)=215.392 | | E(HARM)=0.000 E(CDIH)=2.457 E(NCS )=0.000 E(NOE )=9.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455557 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2104.906 E(kin)=6086.930 temperature=499.280 | | Etotal =-8191.836 grad(E)=34.184 E(BOND)=1833.149 E(ANGL)=1467.974 | | E(DIHE)=929.987 E(IMPR)=140.394 E(VDW )=486.998 E(ELEC)=-13094.980 | | E(HARM)=0.000 E(CDIH)=1.632 E(NCS )=0.000 E(NOE )=43.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2117.869 E(kin)=6094.354 temperature=499.889 | | Etotal =-8212.223 grad(E)=33.942 E(BOND)=1832.801 E(ANGL)=1467.109 | | E(DIHE)=949.826 E(IMPR)=145.404 E(VDW )=485.201 E(ELEC)=-13138.809 | | E(HARM)=0.000 E(CDIH)=3.499 E(NCS )=0.000 E(NOE )=42.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.947 E(kin)=40.513 temperature=3.323 | | Etotal =48.509 grad(E)=0.334 E(BOND)=30.967 E(ANGL)=29.131 | | E(DIHE)=7.009 E(IMPR)=5.590 E(VDW )=18.128 E(ELEC)=47.342 | | E(HARM)=0.000 E(CDIH)=1.422 E(NCS )=0.000 E(NOE )=7.378 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1797.005 E(kin)=6101.772 temperature=500.497 | | Etotal =-7898.777 grad(E)=34.204 E(BOND)=1853.113 E(ANGL)=1481.098 | | E(DIHE)=984.660 E(IMPR)=143.318 E(VDW )=599.656 E(ELEC)=-13012.847 | | E(HARM)=0.000 E(CDIH)=4.576 E(NCS )=0.000 E(NOE )=47.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=387.851 E(kin)=44.169 temperature=3.623 | | Etotal =382.005 grad(E)=0.526 E(BOND)=59.910 E(ANGL)=40.001 | | E(DIHE)=62.760 E(IMPR)=9.656 E(VDW )=94.384 E(ELEC)=213.486 | | E(HARM)=0.000 E(CDIH)=2.440 E(NCS )=0.000 E(NOE )=9.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 455320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454511 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2063.718 E(kin)=6070.118 temperature=497.901 | | Etotal =-8133.836 grad(E)=34.238 E(BOND)=1821.824 E(ANGL)=1446.047 | | E(DIHE)=957.107 E(IMPR)=144.750 E(VDW )=538.549 E(ELEC)=-13091.970 | | E(HARM)=0.000 E(CDIH)=8.974 E(NCS )=0.000 E(NOE )=40.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2093.552 E(kin)=6089.951 temperature=499.528 | | Etotal =-8183.503 grad(E)=34.001 E(BOND)=1833.022 E(ANGL)=1479.065 | | E(DIHE)=942.829 E(IMPR)=146.343 E(VDW )=527.669 E(ELEC)=-13159.893 | | E(HARM)=0.000 E(CDIH)=5.330 E(NCS )=0.000 E(NOE )=42.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.297 E(kin)=41.503 temperature=3.404 | | Etotal =47.312 grad(E)=0.344 E(BOND)=25.444 E(ANGL)=38.967 | | E(DIHE)=7.355 E(IMPR)=3.594 E(VDW )=50.914 E(ELEC)=31.275 | | E(HARM)=0.000 E(CDIH)=2.188 E(NCS )=0.000 E(NOE )=4.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1805.478 E(kin)=6101.434 temperature=500.470 | | Etotal =-7906.912 grad(E)=34.198 E(BOND)=1852.539 E(ANGL)=1481.040 | | E(DIHE)=983.464 E(IMPR)=143.405 E(VDW )=597.599 E(ELEC)=-13017.048 | | E(HARM)=0.000 E(CDIH)=4.597 E(NCS )=0.000 E(NOE )=47.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=385.473 E(kin)=44.139 temperature=3.621 | | Etotal =379.569 grad(E)=0.523 E(BOND)=59.299 E(ANGL)=39.973 | | E(DIHE)=62.260 E(IMPR)=9.550 E(VDW )=94.190 E(ELEC)=211.901 | | E(HARM)=0.000 E(CDIH)=2.436 E(NCS )=0.000 E(NOE )=9.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 454569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454328 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2002.576 E(kin)=6075.643 temperature=498.354 | | Etotal =-8078.219 grad(E)=34.107 E(BOND)=1847.855 E(ANGL)=1488.953 | | E(DIHE)=928.446 E(IMPR)=131.254 E(VDW )=595.760 E(ELEC)=-13123.632 | | E(HARM)=0.000 E(CDIH)=6.449 E(NCS )=0.000 E(NOE )=46.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2070.202 E(kin)=6088.248 temperature=499.388 | | Etotal =-8158.450 grad(E)=34.023 E(BOND)=1834.845 E(ANGL)=1454.541 | | E(DIHE)=945.587 E(IMPR)=134.097 E(VDW )=529.523 E(ELEC)=-13107.422 | | E(HARM)=0.000 E(CDIH)=3.288 E(NCS )=0.000 E(NOE )=47.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.566 E(kin)=37.681 temperature=3.091 | | Etotal =49.826 grad(E)=0.379 E(BOND)=23.819 E(ANGL)=34.024 | | E(DIHE)=6.102 E(IMPR)=5.448 E(VDW )=34.030 E(ELEC)=17.923 | | E(HARM)=0.000 E(CDIH)=2.412 E(NCS )=0.000 E(NOE )=4.275 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1812.831 E(kin)=6101.068 temperature=500.440 | | Etotal =-7913.899 grad(E)=34.193 E(BOND)=1852.048 E(ANGL)=1480.304 | | E(DIHE)=982.412 E(IMPR)=143.146 E(VDW )=595.708 E(ELEC)=-13019.558 | | E(HARM)=0.000 E(CDIH)=4.561 E(NCS )=0.000 E(NOE )=47.480 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=382.581 E(kin)=44.026 temperature=3.611 | | Etotal =376.627 grad(E)=0.520 E(BOND)=58.676 E(ANGL)=40.058 | | E(DIHE)=61.713 E(IMPR)=9.582 E(VDW )=93.716 E(ELEC)=209.486 | | E(HARM)=0.000 E(CDIH)=2.445 E(NCS )=0.000 E(NOE )=9.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 454221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453700 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2075.874 E(kin)=6186.557 temperature=507.452 | | Etotal =-8262.431 grad(E)=33.617 E(BOND)=1802.792 E(ANGL)=1377.761 | | E(DIHE)=937.189 E(IMPR)=126.159 E(VDW )=498.152 E(ELEC)=-13051.006 | | E(HARM)=0.000 E(CDIH)=3.134 E(NCS )=0.000 E(NOE )=43.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2067.956 E(kin)=6107.060 temperature=500.931 | | Etotal =-8175.016 grad(E)=34.008 E(BOND)=1838.369 E(ANGL)=1467.246 | | E(DIHE)=922.301 E(IMPR)=129.932 E(VDW )=565.695 E(ELEC)=-13144.849 | | E(HARM)=0.000 E(CDIH)=4.108 E(NCS )=0.000 E(NOE )=42.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.464 E(kin)=45.685 temperature=3.747 | | Etotal =54.841 grad(E)=0.466 E(BOND)=31.076 E(ANGL)=42.043 | | E(DIHE)=8.649 E(IMPR)=5.280 E(VDW )=43.823 E(ELEC)=47.670 | | E(HARM)=0.000 E(CDIH)=2.302 E(NCS )=0.000 E(NOE )=5.003 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-1819.727 E(kin)=6101.230 temperature=500.453 | | Etotal =-7920.957 grad(E)=34.188 E(BOND)=1851.678 E(ANGL)=1479.951 | | E(DIHE)=980.788 E(IMPR)=142.789 E(VDW )=594.897 E(ELEC)=-13022.945 | | E(HARM)=0.000 E(CDIH)=4.549 E(NCS )=0.000 E(NOE )=47.337 | | E(COUP)=0.000 E(CARB)=0.000 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)=379.689 E(kin)=44.082 temperature=3.616 | | Etotal =374.017 grad(E)=0.519 E(BOND)=58.145 E(ANGL)=40.168 | | E(DIHE)=61.665 E(IMPR)=9.731 E(VDW )=92.848 E(ELEC)=207.780 | | E(HARM)=0.000 E(CDIH)=2.442 E(NCS )=0.000 E(NOE )=9.049 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 453663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453648 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1980.705 E(kin)=6124.670 temperature=502.376 | | Etotal =-8105.375 grad(E)=33.784 E(BOND)=1817.550 E(ANGL)=1449.532 | | E(DIHE)=940.501 E(IMPR)=133.995 E(VDW )=457.910 E(ELEC)=-12971.893 | | E(HARM)=0.000 E(CDIH)=8.429 E(NCS )=0.000 E(NOE )=58.600 | | 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)=-2031.434 E(kin)=6082.512 temperature=498.918 | | Etotal =-8113.946 grad(E)=34.078 E(BOND)=1834.440 E(ANGL)=1479.673 | | E(DIHE)=939.594 E(IMPR)=133.111 E(VDW )=494.822 E(ELEC)=-13046.030 | | E(HARM)=0.000 E(CDIH)=5.870 E(NCS )=0.000 E(NOE )=44.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.848 E(kin)=35.306 temperature=2.896 | | Etotal =49.130 grad(E)=0.282 E(BOND)=24.491 E(ANGL)=38.774 | | E(DIHE)=5.456 E(IMPR)=7.261 E(VDW )=49.448 E(ELEC)=67.110 | | E(HARM)=0.000 E(CDIH)=3.055 E(NCS )=0.000 E(NOE )=7.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1825.298 E(kin)=6100.737 temperature=500.413 | | Etotal =-7926.035 grad(E)=34.185 E(BOND)=1851.224 E(ANGL)=1479.944 | | E(DIHE)=979.704 E(IMPR)=142.534 E(VDW )=592.264 E(ELEC)=-13023.552 | | E(HARM)=0.000 E(CDIH)=4.583 E(NCS )=0.000 E(NOE )=47.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=376.243 E(kin)=43.976 temperature=3.607 | | Etotal =370.439 grad(E)=0.515 E(BOND)=57.578 E(ANGL)=40.132 | | E(DIHE)=61.211 E(IMPR)=9.797 E(VDW )=93.354 E(ELEC)=205.350 | | E(HARM)=0.000 E(CDIH)=2.469 E(NCS )=0.000 E(NOE )=9.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 453473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453115 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1962.583 E(kin)=6067.500 temperature=497.686 | | Etotal =-8030.083 grad(E)=34.241 E(BOND)=1891.522 E(ANGL)=1455.826 | | E(DIHE)=931.588 E(IMPR)=142.026 E(VDW )=504.789 E(ELEC)=-12994.968 | | E(HARM)=0.000 E(CDIH)=1.053 E(NCS )=0.000 E(NOE )=38.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1954.848 E(kin)=6092.422 temperature=499.730 | | Etotal =-8047.270 grad(E)=34.171 E(BOND)=1847.852 E(ANGL)=1472.702 | | E(DIHE)=932.809 E(IMPR)=148.425 E(VDW )=496.280 E(ELEC)=-12994.109 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=44.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.901 E(kin)=35.572 temperature=2.918 | | Etotal =36.123 grad(E)=0.226 E(BOND)=26.869 E(ANGL)=28.035 | | E(DIHE)=4.017 E(IMPR)=5.454 E(VDW )=12.427 E(ELEC)=14.363 | | E(HARM)=0.000 E(CDIH)=2.933 E(NCS )=0.000 E(NOE )=9.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1828.620 E(kin)=6100.524 temperature=500.395 | | Etotal =-7929.144 grad(E)=34.185 E(BOND)=1851.138 E(ANGL)=1479.758 | | E(DIHE)=978.501 E(IMPR)=142.685 E(VDW )=589.802 E(ELEC)=-13022.797 | | E(HARM)=0.000 E(CDIH)=4.571 E(NCS )=0.000 E(NOE )=47.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=371.963 E(kin)=43.800 temperature=3.593 | | Etotal =366.207 grad(E)=0.509 E(BOND)=57.001 E(ANGL)=39.884 | | E(DIHE)=60.877 E(IMPR)=9.755 E(VDW )=93.411 E(ELEC)=202.766 | | E(HARM)=0.000 E(CDIH)=2.484 E(NCS )=0.000 E(NOE )=9.035 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 452779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 452623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 452457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 452299 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1803.584 E(kin)=6052.213 temperature=496.432 | | Etotal =-7855.797 grad(E)=34.600 E(BOND)=1867.210 E(ANGL)=1475.249 | | E(DIHE)=943.321 E(IMPR)=148.696 E(VDW )=419.719 E(ELEC)=-12760.322 | | E(HARM)=0.000 E(CDIH)=4.492 E(NCS )=0.000 E(NOE )=45.838 | | 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)=-1896.363 E(kin)=6075.853 temperature=498.371 | | Etotal =-7972.216 grad(E)=34.346 E(BOND)=1852.597 E(ANGL)=1481.357 | | E(DIHE)=933.231 E(IMPR)=145.678 E(VDW )=449.349 E(ELEC)=-12886.892 | | E(HARM)=0.000 E(CDIH)=5.076 E(NCS )=0.000 E(NOE )=47.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.102 E(kin)=33.446 temperature=2.743 | | Etotal =66.251 grad(E)=0.169 E(BOND)=29.234 E(ANGL)=29.712 | | E(DIHE)=6.296 E(IMPR)=7.603 E(VDW )=46.433 E(ELEC)=85.887 | | E(HARM)=0.000 E(CDIH)=2.902 E(NCS )=0.000 E(NOE )=4.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1830.313 E(kin)=6099.907 temperature=500.344 | | Etotal =-7930.221 grad(E)=34.189 E(BOND)=1851.174 E(ANGL)=1479.798 | | E(DIHE)=977.369 E(IMPR)=142.760 E(VDW )=586.291 E(ELEC)=-13019.400 | | E(HARM)=0.000 E(CDIH)=4.584 E(NCS )=0.000 E(NOE )=47.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=367.528 E(kin)=43.741 temperature=3.588 | | Etotal =361.814 grad(E)=0.504 E(BOND)=56.473 E(ANGL)=39.663 | | E(DIHE)=60.534 E(IMPR)=9.718 E(VDW )=95.090 E(ELEC)=201.794 | | E(HARM)=0.000 E(CDIH)=2.496 E(NCS )=0.000 E(NOE )=8.952 | | E(COUP)=0.000 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] : 19.51938 -10.87917 -4.22733 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: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4090 SELRPN: 0 atoms have been selected out of 4090 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 4090 SELRPN: 532 atoms have been selected out of 4090 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 4090 SELRPN: 532 atoms have been selected out of 4090 SELRPN: 532 atoms have been selected out of 4090 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 6 atoms have been selected out of 4090 SELRPN: 6 atoms have been selected out of 4090 SELRPN: 6 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 SELRPN: 1 atoms have been selected out of 4090 SELRPN: 1 atoms have been selected out of 4090 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 62 atoms have been selected out of 4090 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 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= 12270 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.51938 -10.87917 -4.22733 velocity [A/ps] : -0.06677 -0.00397 -0.00340 ang. mom. [amu A/ps] : 153440.01950-184851.16557-306578.54200 kin. ener. [Kcal/mol] : 1.09620 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.51938 -10.87917 -4.22733 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 8863 exclusions, 2702 interactions(1-4) and 6161 GB exclusions NBONDS: found 452136 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)=-1077.344 E(kin)=6084.045 temperature=499.043 | | Etotal =-7161.389 grad(E)=34.132 E(BOND)=1837.089 E(ANGL)=1511.419 | | E(DIHE)=1572.202 E(IMPR)=208.174 E(VDW )=419.719 E(ELEC)=-12760.322 | | E(HARM)=0.000 E(CDIH)=4.492 E(NCS )=0.000 E(NOE )=45.838 | | 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 452454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 452346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 452653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 452826 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1341.399 E(kin)=6147.063 temperature=504.212 | | Etotal =-7488.462 grad(E)=34.375 E(BOND)=1876.609 E(ANGL)=1408.057 | | E(DIHE)=1486.918 E(IMPR)=170.365 E(VDW )=489.827 E(ELEC)=-12968.561 | | E(HARM)=0.000 E(CDIH)=2.843 E(NCS )=0.000 E(NOE )=45.479 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1215.011 E(kin)=6130.987 temperature=502.894 | | Etotal =-7345.999 grad(E)=34.827 E(BOND)=1887.492 E(ANGL)=1482.702 | | E(DIHE)=1504.383 E(IMPR)=185.719 E(VDW )=449.544 E(ELEC)=-12908.593 | | E(HARM)=0.000 E(CDIH)=6.128 E(NCS )=0.000 E(NOE )=46.626 | | 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)=94.715 E(kin)=54.535 temperature=4.473 | | Etotal =102.986 grad(E)=0.466 E(BOND)=38.653 E(ANGL)=40.692 | | E(DIHE)=19.967 E(IMPR)=12.814 E(VDW )=31.010 E(ELEC)=66.984 | | E(HARM)=0.000 E(CDIH)=2.993 E(NCS )=0.000 E(NOE )=3.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 452851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453206 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1315.134 E(kin)=6119.273 temperature=501.933 | | Etotal =-7434.407 grad(E)=34.357 E(BOND)=1917.691 E(ANGL)=1441.128 | | E(DIHE)=1500.809 E(IMPR)=162.788 E(VDW )=412.953 E(ELEC)=-12906.372 | | E(HARM)=0.000 E(CDIH)=2.213 E(NCS )=0.000 E(NOE )=34.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1369.736 E(kin)=6091.717 temperature=499.673 | | Etotal =-7461.453 grad(E)=34.558 E(BOND)=1870.299 E(ANGL)=1474.324 | | E(DIHE)=1505.342 E(IMPR)=165.824 E(VDW )=488.518 E(ELEC)=-13009.384 | | E(HARM)=0.000 E(CDIH)=4.515 E(NCS )=0.000 E(NOE )=39.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.839 E(kin)=48.057 temperature=3.942 | | Etotal =67.079 grad(E)=0.476 E(BOND)=31.513 E(ANGL)=36.854 | | E(DIHE)=10.416 E(IMPR)=4.502 E(VDW )=40.672 E(ELEC)=67.544 | | E(HARM)=0.000 E(CDIH)=2.824 E(NCS )=0.000 E(NOE )=3.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1292.374 E(kin)=6111.352 temperature=501.283 | | Etotal =-7403.726 grad(E)=34.693 E(BOND)=1878.895 E(ANGL)=1478.513 | | E(DIHE)=1504.863 E(IMPR)=175.772 E(VDW )=469.031 E(ELEC)=-12958.988 | | E(HARM)=0.000 E(CDIH)=5.321 E(NCS )=0.000 E(NOE )=42.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=106.917 E(kin)=55.021 temperature=4.513 | | Etotal =104.332 grad(E)=0.490 E(BOND)=36.297 E(ANGL)=39.046 | | E(DIHE)=15.932 E(IMPR)=13.827 E(VDW )=41.081 E(ELEC)=84.049 | | E(HARM)=0.000 E(CDIH)=3.019 E(NCS )=0.000 E(NOE )=5.460 | | 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 453183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453638 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1345.535 E(kin)=6054.888 temperature=496.652 | | Etotal =-7400.423 grad(E)=34.124 E(BOND)=1881.795 E(ANGL)=1418.604 | | E(DIHE)=1493.709 E(IMPR)=149.418 E(VDW )=530.696 E(ELEC)=-12924.754 | | E(HARM)=0.000 E(CDIH)=8.026 E(NCS )=0.000 E(NOE )=42.083 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1328.037 E(kin)=6097.037 temperature=500.109 | | Etotal =-7425.074 grad(E)=34.603 E(BOND)=1877.610 E(ANGL)=1439.367 | | E(DIHE)=1496.264 E(IMPR)=159.254 E(VDW )=442.567 E(ELEC)=-12883.245 | | E(HARM)=0.000 E(CDIH)=3.272 E(NCS )=0.000 E(NOE )=39.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.968 E(kin)=49.904 temperature=4.093 | | Etotal =53.690 grad(E)=0.433 E(BOND)=23.534 E(ANGL)=44.240 | | E(DIHE)=6.809 E(IMPR)=8.073 E(VDW )=31.420 E(ELEC)=18.938 | | E(HARM)=0.000 E(CDIH)=1.806 E(NCS )=0.000 E(NOE )=5.636 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1304.261 E(kin)=6106.581 temperature=500.892 | | Etotal =-7410.842 grad(E)=34.663 E(BOND)=1878.467 E(ANGL)=1465.464 | | E(DIHE)=1501.996 E(IMPR)=170.266 E(VDW )=460.209 E(ELEC)=-12933.740 | | E(HARM)=0.000 E(CDIH)=4.638 E(NCS )=0.000 E(NOE )=41.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=90.063 E(kin)=53.795 temperature=4.413 | | Etotal =91.209 grad(E)=0.474 E(BOND)=32.608 E(ANGL)=44.825 | | E(DIHE)=14.181 E(IMPR)=14.485 E(VDW )=40.122 E(ELEC)=78.128 | | E(HARM)=0.000 E(CDIH)=2.845 E(NCS )=0.000 E(NOE )=5.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 453661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454254 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1377.368 E(kin)=6100.935 temperature=500.429 | | Etotal =-7478.302 grad(E)=34.904 E(BOND)=1923.785 E(ANGL)=1432.619 | | E(DIHE)=1501.355 E(IMPR)=160.635 E(VDW )=442.567 E(ELEC)=-12977.581 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=34.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1322.371 E(kin)=6103.799 temperature=500.664 | | Etotal =-7426.169 grad(E)=34.670 E(BOND)=1885.585 E(ANGL)=1447.363 | | E(DIHE)=1495.723 E(IMPR)=158.947 E(VDW )=481.949 E(ELEC)=-12938.386 | | E(HARM)=0.000 E(CDIH)=3.623 E(NCS )=0.000 E(NOE )=39.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.416 E(kin)=52.452 temperature=4.302 | | Etotal =65.755 grad(E)=0.547 E(BOND)=36.388 E(ANGL)=37.398 | | E(DIHE)=11.009 E(IMPR)=6.795 E(VDW )=33.849 E(ELEC)=40.596 | | E(HARM)=0.000 E(CDIH)=2.331 E(NCS )=0.000 E(NOE )=4.381 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1308.789 E(kin)=6105.885 temperature=500.835 | | Etotal =-7414.674 grad(E)=34.665 E(BOND)=1880.247 E(ANGL)=1460.939 | | E(DIHE)=1500.428 E(IMPR)=167.436 E(VDW )=465.644 E(ELEC)=-12934.902 | | E(HARM)=0.000 E(CDIH)=4.385 E(NCS )=0.000 E(NOE )=41.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=79.948 E(kin)=53.476 temperature=4.386 | | Etotal =85.815 grad(E)=0.493 E(BOND)=33.734 E(ANGL)=43.796 | | E(DIHE)=13.730 E(IMPR)=13.890 E(VDW )=39.779 E(ELEC)=70.669 | | E(HARM)=0.000 E(CDIH)=2.761 E(NCS )=0.000 E(NOE )=5.539 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.51938 -10.87917 -4.22733 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 4090 SELRPN: 532 atoms have been selected out of 4090 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 4090 SELRPN: 532 atoms have been selected out of 4090 SELRPN: 532 atoms have been selected out of 4090 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 6 atoms have been selected out of 4090 SELRPN: 6 atoms have been selected out of 4090 SELRPN: 6 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 SELRPN: 1 atoms have been selected out of 4090 SELRPN: 1 atoms have been selected out of 4090 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 62 atoms have been selected out of 4090 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 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= 12270 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.51938 -10.87917 -4.22733 velocity [A/ps] : -0.01498 -0.04298 0.03897 ang. mom. [amu A/ps] : -68184.06213 50305.48447-218851.27702 kin. ener. [Kcal/mol] : 0.87746 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.51938 -10.87917 -4.22733 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)=-1584.238 E(kin)=5824.038 temperature=477.716 | | Etotal =-7408.277 grad(E)=34.479 E(BOND)=1894.383 E(ANGL)=1467.793 | | E(DIHE)=1501.355 E(IMPR)=224.890 E(VDW )=442.567 E(ELEC)=-12977.581 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=34.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 454191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454170 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1823.559 E(kin)=5851.390 temperature=479.960 | | Etotal =-7674.950 grad(E)=33.664 E(BOND)=1836.415 E(ANGL)=1373.515 | | E(DIHE)=1500.487 E(IMPR)=179.297 E(VDW )=425.995 E(ELEC)=-13038.245 | | E(HARM)=0.000 E(CDIH)=6.749 E(NCS )=0.000 E(NOE )=40.838 | | 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)=-1734.754 E(kin)=5820.400 temperature=477.418 | | Etotal =-7555.154 grad(E)=34.277 E(BOND)=1840.316 E(ANGL)=1410.450 | | E(DIHE)=1493.826 E(IMPR)=194.658 E(VDW )=438.482 E(ELEC)=-12977.972 | | E(HARM)=0.000 E(CDIH)=4.833 E(NCS )=0.000 E(NOE )=40.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.013 E(kin)=32.602 temperature=2.674 | | Etotal =67.105 grad(E)=0.306 E(BOND)=24.292 E(ANGL)=36.737 | | E(DIHE)=6.007 E(IMPR)=9.872 E(VDW )=13.980 E(ELEC)=24.325 | | E(HARM)=0.000 E(CDIH)=3.085 E(NCS )=0.000 E(NOE )=5.772 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 454382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454881 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1908.961 E(kin)=5833.387 temperature=478.483 | | Etotal =-7742.348 grad(E)=34.197 E(BOND)=1832.274 E(ANGL)=1400.687 | | E(DIHE)=1492.577 E(IMPR)=185.975 E(VDW )=410.003 E(ELEC)=-13107.278 | | E(HARM)=0.000 E(CDIH)=1.037 E(NCS )=0.000 E(NOE )=42.378 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1909.297 E(kin)=5801.982 temperature=475.907 | | Etotal =-7711.278 grad(E)=34.038 E(BOND)=1825.840 E(ANGL)=1401.572 | | E(DIHE)=1500.916 E(IMPR)=188.459 E(VDW )=450.632 E(ELEC)=-13125.062 | | E(HARM)=0.000 E(CDIH)=2.968 E(NCS )=0.000 E(NOE )=43.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.279 E(kin)=46.285 temperature=3.797 | | Etotal =54.371 grad(E)=0.491 E(BOND)=29.992 E(ANGL)=26.808 | | E(DIHE)=10.746 E(IMPR)=7.575 E(VDW )=14.960 E(ELEC)=42.747 | | E(HARM)=0.000 E(CDIH)=1.456 E(NCS )=0.000 E(NOE )=2.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1822.025 E(kin)=5811.191 temperature=476.662 | | Etotal =-7633.216 grad(E)=34.158 E(BOND)=1833.078 E(ANGL)=1406.011 | | E(DIHE)=1497.371 E(IMPR)=191.558 E(VDW )=444.557 E(ELEC)=-13051.517 | | E(HARM)=0.000 E(CDIH)=3.900 E(NCS )=0.000 E(NOE )=41.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=105.323 E(kin)=41.078 temperature=3.369 | | Etotal =99.113 grad(E)=0.426 E(BOND)=28.235 E(ANGL)=32.463 | | E(DIHE)=9.399 E(IMPR)=9.329 E(VDW )=15.701 E(ELEC)=81.353 | | E(HARM)=0.000 E(CDIH)=2.586 E(NCS )=0.000 E(NOE )=4.825 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 455065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455584 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2024.442 E(kin)=5726.607 temperature=469.724 | | Etotal =-7751.049 grad(E)=34.569 E(BOND)=1867.763 E(ANGL)=1398.935 | | E(DIHE)=1493.345 E(IMPR)=182.695 E(VDW )=516.649 E(ELEC)=-13258.517 | | E(HARM)=0.000 E(CDIH)=6.151 E(NCS )=0.000 E(NOE )=41.930 | | 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)=-1998.295 E(kin)=5804.142 temperature=476.084 | | Etotal =-7802.438 grad(E)=33.954 E(BOND)=1823.624 E(ANGL)=1382.660 | | E(DIHE)=1503.943 E(IMPR)=184.149 E(VDW )=484.554 E(ELEC)=-13222.702 | | E(HARM)=0.000 E(CDIH)=4.047 E(NCS )=0.000 E(NOE )=37.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.445 E(kin)=48.893 temperature=4.010 | | Etotal =48.373 grad(E)=0.359 E(BOND)=28.742 E(ANGL)=27.127 | | E(DIHE)=8.052 E(IMPR)=5.501 E(VDW )=56.443 E(ELEC)=57.007 | | E(HARM)=0.000 E(CDIH)=2.205 E(NCS )=0.000 E(NOE )=4.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1880.782 E(kin)=5808.841 temperature=476.470 | | Etotal =-7689.623 grad(E)=34.090 E(BOND)=1829.927 E(ANGL)=1398.227 | | E(DIHE)=1499.562 E(IMPR)=189.089 E(VDW )=457.889 E(ELEC)=-13108.579 | | E(HARM)=0.000 E(CDIH)=3.949 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=121.041 E(kin)=43.964 temperature=3.606 | | Etotal =117.015 grad(E)=0.417 E(BOND)=28.752 E(ANGL)=32.696 | | E(DIHE)=9.493 E(IMPR)=8.961 E(VDW )=39.772 E(ELEC)=109.579 | | E(HARM)=0.000 E(CDIH)=2.466 E(NCS )=0.000 E(NOE )=5.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456678 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2048.322 E(kin)=5759.745 temperature=472.443 | | Etotal =-7808.066 grad(E)=33.796 E(BOND)=1826.072 E(ANGL)=1399.650 | | E(DIHE)=1498.432 E(IMPR)=177.827 E(VDW )=583.693 E(ELEC)=-13334.041 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=35.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2031.722 E(kin)=5792.905 temperature=475.163 | | Etotal =-7824.627 grad(E)=33.887 E(BOND)=1817.758 E(ANGL)=1390.296 | | E(DIHE)=1482.949 E(IMPR)=182.036 E(VDW )=558.557 E(ELEC)=-13302.651 | | E(HARM)=0.000 E(CDIH)=4.388 E(NCS )=0.000 E(NOE )=42.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.053 E(kin)=38.662 temperature=3.171 | | Etotal =46.558 grad(E)=0.295 E(BOND)=33.591 E(ANGL)=23.721 | | E(DIHE)=7.296 E(IMPR)=5.041 E(VDW )=20.222 E(ELEC)=25.027 | | E(HARM)=0.000 E(CDIH)=1.572 E(NCS )=0.000 E(NOE )=5.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1918.517 E(kin)=5804.857 temperature=476.143 | | Etotal =-7723.374 grad(E)=34.039 E(BOND)=1826.885 E(ANGL)=1396.244 | | E(DIHE)=1495.408 E(IMPR)=187.325 E(VDW )=483.056 E(ELEC)=-13157.097 | | E(HARM)=0.000 E(CDIH)=4.059 E(NCS )=0.000 E(NOE )=40.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.382 E(kin)=43.254 temperature=3.548 | | Etotal =119.284 grad(E)=0.400 E(BOND)=30.494 E(ANGL)=30.891 | | E(DIHE)=11.517 E(IMPR)=8.712 E(VDW )=56.469 E(ELEC)=127.374 | | E(HARM)=0.000 E(CDIH)=2.284 E(NCS )=0.000 E(NOE )=5.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.51938 -10.87917 -4.22733 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 4090 SELRPN: 532 atoms have been selected out of 4090 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 4090 SELRPN: 532 atoms have been selected out of 4090 SELRPN: 532 atoms have been selected out of 4090 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 6 atoms have been selected out of 4090 SELRPN: 6 atoms have been selected out of 4090 SELRPN: 6 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 SELRPN: 1 atoms have been selected out of 4090 SELRPN: 1 atoms have been selected out of 4090 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 62 atoms have been selected out of 4090 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 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= 12270 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.51938 -10.87917 -4.22733 velocity [A/ps] : 0.00424 -0.04473 0.05309 ang. mom. [amu A/ps] : 137011.82660-168808.11232 49330.80673 kin. ener. [Kcal/mol] : 1.18208 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.51938 -10.87917 -4.22733 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)=-2236.897 E(kin)=5492.486 temperature=450.521 | | Etotal =-7729.384 grad(E)=33.486 E(BOND)=1801.287 E(ANGL)=1431.987 | | E(DIHE)=1498.432 E(IMPR)=248.958 E(VDW )=583.693 E(ELEC)=-13334.041 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=35.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455790 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2578.071 E(kin)=5485.824 temperature=449.974 | | Etotal =-8063.895 grad(E)=32.929 E(BOND)=1755.357 E(ANGL)=1322.090 | | E(DIHE)=1486.121 E(IMPR)=216.369 E(VDW )=600.356 E(ELEC)=-13500.968 | | E(HARM)=0.000 E(CDIH)=3.619 E(NCS )=0.000 E(NOE )=53.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2477.832 E(kin)=5528.439 temperature=453.470 | | Etotal =-8006.271 grad(E)=32.784 E(BOND)=1742.159 E(ANGL)=1359.765 | | E(DIHE)=1491.867 E(IMPR)=217.722 E(VDW )=570.437 E(ELEC)=-13437.206 | | E(HARM)=0.000 E(CDIH)=5.090 E(NCS )=0.000 E(NOE )=43.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.401 E(kin)=48.897 temperature=4.011 | | Etotal =103.017 grad(E)=0.311 E(BOND)=34.694 E(ANGL)=37.315 | | E(DIHE)=5.679 E(IMPR)=19.533 E(VDW )=36.011 E(ELEC)=68.473 | | E(HARM)=0.000 E(CDIH)=2.765 E(NCS )=0.000 E(NOE )=9.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 455608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455451 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2599.940 E(kin)=5493.134 temperature=450.574 | | Etotal =-8093.074 grad(E)=32.635 E(BOND)=1775.356 E(ANGL)=1316.197 | | E(DIHE)=1509.666 E(IMPR)=209.895 E(VDW )=610.582 E(ELEC)=-13552.001 | | E(HARM)=0.000 E(CDIH)=1.722 E(NCS )=0.000 E(NOE )=35.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2620.432 E(kin)=5487.889 temperature=450.144 | | Etotal =-8108.321 grad(E)=32.606 E(BOND)=1735.008 E(ANGL)=1322.428 | | E(DIHE)=1494.920 E(IMPR)=206.063 E(VDW )=569.457 E(ELEC)=-13483.321 | | E(HARM)=0.000 E(CDIH)=3.512 E(NCS )=0.000 E(NOE )=43.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.063 E(kin)=44.238 temperature=3.629 | | Etotal =51.948 grad(E)=0.378 E(BOND)=29.277 E(ANGL)=36.222 | | E(DIHE)=8.717 E(IMPR)=5.527 E(VDW )=35.663 E(ELEC)=32.706 | | E(HARM)=0.000 E(CDIH)=2.275 E(NCS )=0.000 E(NOE )=4.781 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2549.132 E(kin)=5508.164 temperature=451.807 | | Etotal =-8057.296 grad(E)=32.695 E(BOND)=1738.584 E(ANGL)=1341.096 | | E(DIHE)=1493.394 E(IMPR)=211.893 E(VDW )=569.947 E(ELEC)=-13460.263 | | E(HARM)=0.000 E(CDIH)=4.301 E(NCS )=0.000 E(NOE )=43.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=113.340 E(kin)=50.843 temperature=4.170 | | Etotal =96.224 grad(E)=0.357 E(BOND)=32.299 E(ANGL)=41.240 | | E(DIHE)=7.513 E(IMPR)=15.492 E(VDW )=35.841 E(ELEC)=58.402 | | E(HARM)=0.000 E(CDIH)=2.652 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 | ------------------------------------------------------------------------------- NBONDS: found 455120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454529 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2601.275 E(kin)=5502.040 temperature=451.304 | | Etotal =-8103.315 grad(E)=32.356 E(BOND)=1722.329 E(ANGL)=1315.975 | | E(DIHE)=1504.494 E(IMPR)=212.281 E(VDW )=513.197 E(ELEC)=-13431.032 | | E(HARM)=0.000 E(CDIH)=4.238 E(NCS )=0.000 E(NOE )=55.204 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2654.670 E(kin)=5485.654 temperature=449.960 | | Etotal =-8140.324 grad(E)=32.616 E(BOND)=1732.018 E(ANGL)=1344.694 | | E(DIHE)=1500.411 E(IMPR)=215.759 E(VDW )=578.368 E(ELEC)=-13566.430 | | E(HARM)=0.000 E(CDIH)=3.743 E(NCS )=0.000 E(NOE )=51.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.975 E(kin)=46.579 temperature=3.821 | | Etotal =55.507 grad(E)=0.358 E(BOND)=28.429 E(ANGL)=28.868 | | E(DIHE)=9.605 E(IMPR)=9.946 E(VDW )=37.776 E(ELEC)=66.009 | | E(HARM)=0.000 E(CDIH)=1.808 E(NCS )=0.000 E(NOE )=8.507 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2584.312 E(kin)=5500.660 temperature=451.191 | | Etotal =-8084.972 grad(E)=32.669 E(BOND)=1736.395 E(ANGL)=1342.295 | | E(DIHE)=1495.733 E(IMPR)=213.181 E(VDW )=572.754 E(ELEC)=-13495.652 | | E(HARM)=0.000 E(CDIH)=4.115 E(NCS )=0.000 E(NOE )=46.206 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=106.882 E(kin)=50.588 temperature=4.149 | | Etotal =93.443 grad(E)=0.359 E(BOND)=31.216 E(ANGL)=37.609 | | E(DIHE)=8.906 E(IMPR)=14.011 E(VDW )=36.713 E(ELEC)=78.937 | | E(HARM)=0.000 E(CDIH)=2.418 E(NCS )=0.000 E(NOE )=8.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 454437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453895 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2648.727 E(kin)=5515.114 temperature=452.377 | | Etotal =-8163.840 grad(E)=32.499 E(BOND)=1712.498 E(ANGL)=1336.312 | | E(DIHE)=1487.191 E(IMPR)=202.886 E(VDW )=469.327 E(ELEC)=-13406.880 | | E(HARM)=0.000 E(CDIH)=0.680 E(NCS )=0.000 E(NOE )=34.146 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2616.112 E(kin)=5493.630 temperature=450.615 | | Etotal =-8109.742 grad(E)=32.623 E(BOND)=1725.439 E(ANGL)=1343.603 | | E(DIHE)=1494.803 E(IMPR)=200.612 E(VDW )=533.803 E(ELEC)=-13451.535 | | E(HARM)=0.000 E(CDIH)=3.668 E(NCS )=0.000 E(NOE )=39.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.740 E(kin)=35.252 temperature=2.892 | | Etotal =41.930 grad(E)=0.278 E(BOND)=30.762 E(ANGL)=30.143 | | E(DIHE)=6.556 E(IMPR)=9.411 E(VDW )=30.110 E(ELEC)=26.740 | | E(HARM)=0.000 E(CDIH)=2.381 E(NCS )=0.000 E(NOE )=4.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2592.262 E(kin)=5498.903 temperature=451.047 | | Etotal =-8091.164 grad(E)=32.657 E(BOND)=1733.656 E(ANGL)=1342.622 | | E(DIHE)=1495.500 E(IMPR)=210.039 E(VDW )=563.016 E(ELEC)=-13484.623 | | E(HARM)=0.000 E(CDIH)=4.004 E(NCS )=0.000 E(NOE )=44.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=94.331 E(kin)=47.321 temperature=3.882 | | Etotal =84.281 grad(E)=0.341 E(BOND)=31.463 E(ANGL)=35.893 | | E(DIHE)=8.391 E(IMPR)=14.106 E(VDW )=39.013 E(ELEC)=72.228 | | E(HARM)=0.000 E(CDIH)=2.417 E(NCS )=0.000 E(NOE )=8.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.51938 -10.87917 -4.22733 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 4090 SELRPN: 532 atoms have been selected out of 4090 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 4090 SELRPN: 532 atoms have been selected out of 4090 SELRPN: 532 atoms have been selected out of 4090 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 6 atoms have been selected out of 4090 SELRPN: 6 atoms have been selected out of 4090 SELRPN: 6 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 SELRPN: 1 atoms have been selected out of 4090 SELRPN: 1 atoms have been selected out of 4090 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 62 atoms have been selected out of 4090 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 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= 12270 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.51938 -10.87917 -4.22733 velocity [A/ps] : -0.01273 -0.00966 -0.02470 ang. mom. [amu A/ps] : -90352.16772 113758.90868 255690.27467 kin. ener. [Kcal/mol] : 0.21144 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.51938 -10.87917 -4.22733 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)=-2963.192 E(kin)=5105.126 temperature=418.748 | | Etotal =-8068.318 grad(E)=32.288 E(BOND)=1689.831 E(ANGL)=1373.347 | | E(DIHE)=1487.191 E(IMPR)=284.040 E(VDW )=469.327 E(ELEC)=-13406.880 | | E(HARM)=0.000 E(CDIH)=0.680 E(NCS )=0.000 E(NOE )=34.146 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 453950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454203 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3196.669 E(kin)=5219.952 temperature=428.166 | | Etotal =-8416.621 grad(E)=31.833 E(BOND)=1681.346 E(ANGL)=1254.021 | | E(DIHE)=1503.630 E(IMPR)=236.987 E(VDW )=490.689 E(ELEC)=-13633.359 | | E(HARM)=0.000 E(CDIH)=3.183 E(NCS )=0.000 E(NOE )=46.882 | | 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)=-3057.504 E(kin)=5211.928 temperature=427.508 | | Etotal =-8269.433 grad(E)=32.348 E(BOND)=1684.000 E(ANGL)=1299.466 | | E(DIHE)=1493.088 E(IMPR)=225.947 E(VDW )=482.547 E(ELEC)=-13501.507 | | E(HARM)=0.000 E(CDIH)=2.619 E(NCS )=0.000 E(NOE )=44.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=86.565 E(kin)=42.112 temperature=3.454 | | Etotal =98.323 grad(E)=0.373 E(BOND)=27.555 E(ANGL)=42.246 | | E(DIHE)=7.429 E(IMPR)=14.336 E(VDW )=23.984 E(ELEC)=73.915 | | E(HARM)=0.000 E(CDIH)=1.722 E(NCS )=0.000 E(NOE )=3.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 454637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456117 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3367.303 E(kin)=5155.970 temperature=422.918 | | Etotal =-8523.272 grad(E)=31.969 E(BOND)=1667.816 E(ANGL)=1283.373 | | E(DIHE)=1475.347 E(IMPR)=246.822 E(VDW )=670.868 E(ELEC)=-13905.388 | | E(HARM)=0.000 E(CDIH)=3.176 E(NCS )=0.000 E(NOE )=34.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3309.214 E(kin)=5201.308 temperature=426.637 | | Etotal =-8510.522 grad(E)=31.995 E(BOND)=1663.810 E(ANGL)=1270.361 | | E(DIHE)=1486.465 E(IMPR)=229.922 E(VDW )=577.319 E(ELEC)=-13788.819 | | E(HARM)=0.000 E(CDIH)=3.699 E(NCS )=0.000 E(NOE )=46.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.903 E(kin)=35.770 temperature=2.934 | | Etotal =47.016 grad(E)=0.353 E(BOND)=24.720 E(ANGL)=24.128 | | E(DIHE)=7.542 E(IMPR)=11.639 E(VDW )=68.297 E(ELEC)=98.004 | | E(HARM)=0.000 E(CDIH)=1.773 E(NCS )=0.000 E(NOE )=7.446 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3183.359 E(kin)=5206.618 temperature=427.072 | | Etotal =-8389.977 grad(E)=32.172 E(BOND)=1673.905 E(ANGL)=1284.914 | | E(DIHE)=1489.776 E(IMPR)=227.935 E(VDW )=529.933 E(ELEC)=-13645.163 | | E(HARM)=0.000 E(CDIH)=3.159 E(NCS )=0.000 E(NOE )=45.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.159 E(kin)=39.429 temperature=3.234 | | Etotal =143.073 grad(E)=0.403 E(BOND)=28.055 E(ANGL)=37.353 | | E(DIHE)=8.185 E(IMPR)=13.208 E(VDW )=69.751 E(ELEC)=167.843 | | E(HARM)=0.000 E(CDIH)=1.829 E(NCS )=0.000 E(NOE )=5.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458620 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3407.631 E(kin)=5225.117 temperature=428.590 | | Etotal =-8632.748 grad(E)=31.744 E(BOND)=1614.922 E(ANGL)=1271.000 | | E(DIHE)=1485.647 E(IMPR)=216.070 E(VDW )=680.657 E(ELEC)=-13952.438 | | E(HARM)=0.000 E(CDIH)=5.786 E(NCS )=0.000 E(NOE )=45.609 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3378.627 E(kin)=5188.140 temperature=425.557 | | Etotal =-8566.767 grad(E)=31.939 E(BOND)=1656.868 E(ANGL)=1260.116 | | E(DIHE)=1482.814 E(IMPR)=213.831 E(VDW )=683.498 E(ELEC)=-13908.695 | | E(HARM)=0.000 E(CDIH)=2.679 E(NCS )=0.000 E(NOE )=42.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.291 E(kin)=30.386 temperature=2.492 | | Etotal =32.722 grad(E)=0.248 E(BOND)=26.358 E(ANGL)=20.187 | | E(DIHE)=6.797 E(IMPR)=12.271 E(VDW )=27.059 E(ELEC)=26.492 | | E(HARM)=0.000 E(CDIH)=1.517 E(NCS )=0.000 E(NOE )=4.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3248.448 E(kin)=5200.459 temperature=426.567 | | Etotal =-8448.907 grad(E)=32.094 E(BOND)=1668.226 E(ANGL)=1276.648 | | E(DIHE)=1487.455 E(IMPR)=223.234 E(VDW )=581.121 E(ELEC)=-13733.007 | | E(HARM)=0.000 E(CDIH)=2.999 E(NCS )=0.000 E(NOE )=44.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=149.593 E(kin)=37.684 temperature=3.091 | | Etotal =144.738 grad(E)=0.376 E(BOND)=28.650 E(ANGL)=34.679 | | E(DIHE)=8.417 E(IMPR)=14.515 E(VDW )=93.424 E(ELEC)=185.601 | | E(HARM)=0.000 E(CDIH)=1.746 E(NCS )=0.000 E(NOE )=5.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 459150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460764 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3385.224 E(kin)=5180.111 temperature=424.898 | | Etotal =-8565.336 grad(E)=31.832 E(BOND)=1667.047 E(ANGL)=1278.330 | | E(DIHE)=1476.415 E(IMPR)=213.741 E(VDW )=635.472 E(ELEC)=-13879.308 | | E(HARM)=0.000 E(CDIH)=7.348 E(NCS )=0.000 E(NOE )=35.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3391.080 E(kin)=5178.048 temperature=424.729 | | Etotal =-8569.128 grad(E)=31.891 E(BOND)=1652.867 E(ANGL)=1270.846 | | E(DIHE)=1490.375 E(IMPR)=219.877 E(VDW )=649.885 E(ELEC)=-13893.266 | | E(HARM)=0.000 E(CDIH)=3.296 E(NCS )=0.000 E(NOE )=36.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.038 E(kin)=38.796 temperature=3.182 | | Etotal =52.897 grad(E)=0.184 E(BOND)=23.856 E(ANGL)=22.944 | | E(DIHE)=7.253 E(IMPR)=6.219 E(VDW )=31.112 E(ELEC)=51.635 | | E(HARM)=0.000 E(CDIH)=1.712 E(NCS )=0.000 E(NOE )=3.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3284.106 E(kin)=5194.856 temperature=426.108 | | Etotal =-8478.962 grad(E)=32.043 E(BOND)=1664.386 E(ANGL)=1275.197 | | E(DIHE)=1488.185 E(IMPR)=222.394 E(VDW )=598.312 E(ELEC)=-13773.072 | | E(HARM)=0.000 E(CDIH)=3.073 E(NCS )=0.000 E(NOE )=42.561 | | 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 200 steps ----------------------- | E(kin)+E(total)=144.980 E(kin)=39.186 temperature=3.214 | | Etotal =138.280 grad(E)=0.349 E(BOND)=28.321 E(ANGL)=32.247 | | E(DIHE)=8.239 E(IMPR)=13.031 E(VDW )=87.605 E(ELEC)=176.969 | | E(HARM)=0.000 E(CDIH)=1.742 E(NCS )=0.000 E(NOE )=6.105 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.51938 -10.87917 -4.22733 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 4090 SELRPN: 532 atoms have been selected out of 4090 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 4090 SELRPN: 532 atoms have been selected out of 4090 SELRPN: 532 atoms have been selected out of 4090 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 6 atoms have been selected out of 4090 SELRPN: 6 atoms have been selected out of 4090 SELRPN: 6 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 SELRPN: 1 atoms have been selected out of 4090 SELRPN: 1 atoms have been selected out of 4090 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 62 atoms have been selected out of 4090 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 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= 12270 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.51938 -10.87917 -4.22733 velocity [A/ps] : 0.08023 -0.03334 0.06915 ang. mom. [amu A/ps] :-207845.22738 38384.63154 246597.30310 kin. ener. [Kcal/mol] : 3.01345 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.51938 -10.87917 -4.22733 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)=-3509.730 E(kin)=4960.224 temperature=406.862 | | Etotal =-8469.954 grad(E)=31.647 E(BOND)=1645.064 E(ANGL)=1310.197 | | E(DIHE)=1476.415 E(IMPR)=299.237 E(VDW )=635.472 E(ELEC)=-13879.308 | | E(HARM)=0.000 E(CDIH)=7.348 E(NCS )=0.000 E(NOE )=35.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461043 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3865.259 E(kin)=4869.932 temperature=399.456 | | Etotal =-8735.191 grad(E)=30.982 E(BOND)=1596.664 E(ANGL)=1252.776 | | E(DIHE)=1479.453 E(IMPR)=210.005 E(VDW )=678.580 E(ELEC)=-14007.019 | | E(HARM)=0.000 E(CDIH)=3.334 E(NCS )=0.000 E(NOE )=51.016 | | 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)=-3776.232 E(kin)=4918.407 temperature=403.432 | | Etotal =-8694.639 grad(E)=30.987 E(BOND)=1623.681 E(ANGL)=1236.779 | | E(DIHE)=1488.663 E(IMPR)=235.112 E(VDW )=630.595 E(ELEC)=-13956.630 | | E(HARM)=0.000 E(CDIH)=4.405 E(NCS )=0.000 E(NOE )=42.756 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.822 E(kin)=46.984 temperature=3.854 | | Etotal =83.118 grad(E)=0.287 E(BOND)=26.757 E(ANGL)=30.154 | | E(DIHE)=7.191 E(IMPR)=20.943 E(VDW )=18.798 E(ELEC)=32.682 | | E(HARM)=0.000 E(CDIH)=2.290 E(NCS )=0.000 E(NOE )=6.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 460941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461233 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4019.782 E(kin)=4854.416 temperature=398.183 | | Etotal =-8874.198 grad(E)=30.730 E(BOND)=1582.851 E(ANGL)=1204.603 | | E(DIHE)=1484.813 E(IMPR)=215.562 E(VDW )=749.093 E(ELEC)=-14162.706 | | E(HARM)=0.000 E(CDIH)=7.734 E(NCS )=0.000 E(NOE )=43.852 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3953.924 E(kin)=4895.207 temperature=401.529 | | Etotal =-8849.131 grad(E)=30.740 E(BOND)=1609.996 E(ANGL)=1195.022 | | E(DIHE)=1481.006 E(IMPR)=212.424 E(VDW )=713.591 E(ELEC)=-14114.948 | | E(HARM)=0.000 E(CDIH)=4.739 E(NCS )=0.000 E(NOE )=49.039 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.678 E(kin)=35.409 temperature=2.904 | | Etotal =53.626 grad(E)=0.264 E(BOND)=29.825 E(ANGL)=28.193 | | E(DIHE)=3.880 E(IMPR)=8.164 E(VDW )=18.515 E(ELEC)=36.403 | | E(HARM)=0.000 E(CDIH)=2.172 E(NCS )=0.000 E(NOE )=4.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3865.078 E(kin)=4906.807 temperature=402.480 | | Etotal =-8771.885 grad(E)=30.863 E(BOND)=1616.839 E(ANGL)=1215.901 | | E(DIHE)=1484.835 E(IMPR)=223.768 E(VDW )=672.093 E(ELEC)=-14035.789 | | E(HARM)=0.000 E(CDIH)=4.572 E(NCS )=0.000 E(NOE )=45.897 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=123.816 E(kin)=43.188 temperature=3.543 | | Etotal =104.207 grad(E)=0.302 E(BOND)=29.147 E(ANGL)=35.888 | | E(DIHE)=6.931 E(IMPR)=19.527 E(VDW )=45.499 E(ELEC)=86.387 | | E(HARM)=0.000 E(CDIH)=2.238 E(NCS )=0.000 E(NOE )=6.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461424 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4058.468 E(kin)=4894.426 temperature=401.465 | | Etotal =-8952.894 grad(E)=30.344 E(BOND)=1580.964 E(ANGL)=1185.023 | | E(DIHE)=1482.583 E(IMPR)=229.246 E(VDW )=676.507 E(ELEC)=-14154.922 | | E(HARM)=0.000 E(CDIH)=2.196 E(NCS )=0.000 E(NOE )=45.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4043.008 E(kin)=4881.800 temperature=400.429 | | Etotal =-8924.808 grad(E)=30.539 E(BOND)=1596.132 E(ANGL)=1189.437 | | E(DIHE)=1480.229 E(IMPR)=211.764 E(VDW )=703.674 E(ELEC)=-14159.352 | | E(HARM)=0.000 E(CDIH)=2.840 E(NCS )=0.000 E(NOE )=50.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.089 E(kin)=22.975 temperature=1.885 | | Etotal =26.649 grad(E)=0.255 E(BOND)=23.571 E(ANGL)=18.544 | | E(DIHE)=5.287 E(IMPR)=6.492 E(VDW )=16.671 E(ELEC)=19.386 | | E(HARM)=0.000 E(CDIH)=1.499 E(NCS )=0.000 E(NOE )=4.602 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3924.388 E(kin)=4898.471 temperature=401.797 | | Etotal =-8822.859 grad(E)=30.755 E(BOND)=1609.936 E(ANGL)=1207.079 | | E(DIHE)=1483.299 E(IMPR)=219.767 E(VDW )=682.620 E(ELEC)=-14076.977 | | E(HARM)=0.000 E(CDIH)=3.995 E(NCS )=0.000 E(NOE )=47.421 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.649 E(kin)=39.477 temperature=3.238 | | Etotal =112.574 grad(E)=0.326 E(BOND)=29.100 E(ANGL)=33.599 | | E(DIHE)=6.786 E(IMPR)=17.329 E(VDW )=41.163 E(ELEC)=92.159 | | E(HARM)=0.000 E(CDIH)=2.181 E(NCS )=0.000 E(NOE )=6.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462239 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4003.497 E(kin)=4898.560 temperature=401.804 | | Etotal =-8902.056 grad(E)=30.381 E(BOND)=1596.604 E(ANGL)=1205.399 | | E(DIHE)=1484.085 E(IMPR)=225.371 E(VDW )=684.940 E(ELEC)=-14142.238 | | E(HARM)=0.000 E(CDIH)=3.503 E(NCS )=0.000 E(NOE )=40.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4052.228 E(kin)=4870.347 temperature=399.490 | | Etotal =-8922.575 grad(E)=30.463 E(BOND)=1594.856 E(ANGL)=1200.378 | | E(DIHE)=1485.601 E(IMPR)=221.732 E(VDW )=708.769 E(ELEC)=-14180.334 | | E(HARM)=0.000 E(CDIH)=2.639 E(NCS )=0.000 E(NOE )=43.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.580 E(kin)=26.105 temperature=2.141 | | Etotal =40.209 grad(E)=0.195 E(BOND)=18.914 E(ANGL)=28.709 | | E(DIHE)=3.689 E(IMPR)=13.674 E(VDW )=16.544 E(ELEC)=37.270 | | E(HARM)=0.000 E(CDIH)=1.931 E(NCS )=0.000 E(NOE )=4.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3956.348 E(kin)=4891.440 temperature=401.220 | | Etotal =-8847.788 grad(E)=30.682 E(BOND)=1606.166 E(ANGL)=1205.404 | | E(DIHE)=1483.875 E(IMPR)=220.258 E(VDW )=689.157 E(ELEC)=-14102.816 | | E(HARM)=0.000 E(CDIH)=3.656 E(NCS )=0.000 E(NOE )=46.512 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=127.543 E(kin)=38.568 temperature=3.164 | | Etotal =108.504 grad(E)=0.324 E(BOND)=27.698 E(ANGL)=32.576 | | E(DIHE)=6.240 E(IMPR)=16.513 E(VDW )=38.307 E(ELEC)=93.382 | | E(HARM)=0.000 E(CDIH)=2.201 E(NCS )=0.000 E(NOE )=6.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.51938 -10.87917 -4.22733 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 4090 SELRPN: 532 atoms have been selected out of 4090 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 4090 SELRPN: 532 atoms have been selected out of 4090 SELRPN: 532 atoms have been selected out of 4090 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 6 atoms have been selected out of 4090 SELRPN: 6 atoms have been selected out of 4090 SELRPN: 6 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 SELRPN: 1 atoms have been selected out of 4090 SELRPN: 1 atoms have been selected out of 4090 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 62 atoms have been selected out of 4090 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 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= 12270 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.51938 -10.87917 -4.22733 velocity [A/ps] : 0.05761 0.00647 -0.03380 ang. mom. [amu A/ps] : 52124.80584 72352.70627 257.19123 kin. ener. [Kcal/mol] : 1.10047 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.51938 -10.87917 -4.22733 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)=-4222.700 E(kin)=4573.756 temperature=375.162 | | Etotal =-8796.455 grad(E)=30.301 E(BOND)=1576.713 E(ANGL)=1240.742 | | E(DIHE)=1484.085 E(IMPR)=315.520 E(VDW )=684.940 E(ELEC)=-14142.238 | | E(HARM)=0.000 E(CDIH)=3.503 E(NCS )=0.000 E(NOE )=40.279 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 462243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462061 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4628.894 E(kin)=4620.380 temperature=378.986 | | Etotal =-9249.274 grad(E)=29.961 E(BOND)=1514.821 E(ANGL)=1145.557 | | E(DIHE)=1497.222 E(IMPR)=216.140 E(VDW )=727.746 E(ELEC)=-14398.808 | | E(HARM)=0.000 E(CDIH)=3.923 E(NCS )=0.000 E(NOE )=44.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4459.028 E(kin)=4623.245 temperature=379.221 | | Etotal =-9082.272 grad(E)=30.022 E(BOND)=1551.168 E(ANGL)=1173.372 | | E(DIHE)=1491.087 E(IMPR)=242.741 E(VDW )=712.348 E(ELEC)=-14302.714 | | E(HARM)=0.000 E(CDIH)=2.084 E(NCS )=0.000 E(NOE )=47.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.191 E(kin)=33.142 temperature=2.718 | | Etotal =124.567 grad(E)=0.315 E(BOND)=25.479 E(ANGL)=29.874 | | E(DIHE)=6.744 E(IMPR)=18.736 E(VDW )=32.791 E(ELEC)=114.878 | | E(HARM)=0.000 E(CDIH)=1.330 E(NCS )=0.000 E(NOE )=4.487 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 461970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462399 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4797.674 E(kin)=4560.937 temperature=374.111 | | Etotal =-9358.611 grad(E)=29.564 E(BOND)=1493.249 E(ANGL)=1149.749 | | E(DIHE)=1504.742 E(IMPR)=208.427 E(VDW )=790.829 E(ELEC)=-14563.136 | | E(HARM)=0.000 E(CDIH)=2.328 E(NCS )=0.000 E(NOE )=55.199 | | 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)=-4754.240 E(kin)=4590.842 temperature=376.563 | | Etotal =-9345.082 grad(E)=29.566 E(BOND)=1524.065 E(ANGL)=1124.444 | | E(DIHE)=1493.728 E(IMPR)=219.767 E(VDW )=783.617 E(ELEC)=-14546.571 | | E(HARM)=0.000 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=52.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.903 E(kin)=30.079 temperature=2.467 | | Etotal =39.515 grad(E)=0.291 E(BOND)=24.355 E(ANGL)=23.630 | | E(DIHE)=4.657 E(IMPR)=12.520 E(VDW )=43.995 E(ELEC)=61.189 | | E(HARM)=0.000 E(CDIH)=1.557 E(NCS )=0.000 E(NOE )=7.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4606.634 E(kin)=4607.043 temperature=377.892 | | Etotal =-9213.677 grad(E)=29.794 E(BOND)=1537.617 E(ANGL)=1148.908 | | E(DIHE)=1492.408 E(IMPR)=231.254 E(VDW )=747.982 E(ELEC)=-14424.642 | | E(HARM)=0.000 E(CDIH)=2.568 E(NCS )=0.000 E(NOE )=50.228 | | 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)=178.958 E(kin)=35.553 temperature=2.916 | | Etotal =160.644 grad(E)=0.379 E(BOND)=28.369 E(ANGL)=36.386 | | E(DIHE)=5.944 E(IMPR)=19.643 E(VDW )=52.680 E(ELEC)=152.765 | | E(HARM)=0.000 E(CDIH)=1.527 E(NCS )=0.000 E(NOE )=6.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462924 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4828.387 E(kin)=4601.578 temperature=377.444 | | Etotal =-9429.965 grad(E)=29.344 E(BOND)=1478.266 E(ANGL)=1113.610 | | E(DIHE)=1480.323 E(IMPR)=207.648 E(VDW )=744.382 E(ELEC)=-14509.301 | | E(HARM)=0.000 E(CDIH)=1.857 E(NCS )=0.000 E(NOE )=53.250 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4821.292 E(kin)=4576.928 temperature=375.422 | | Etotal =-9398.220 grad(E)=29.451 E(BOND)=1520.067 E(ANGL)=1113.113 | | E(DIHE)=1489.025 E(IMPR)=213.131 E(VDW )=777.732 E(ELEC)=-14562.552 | | E(HARM)=0.000 E(CDIH)=2.718 E(NCS )=0.000 E(NOE )=48.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.787 E(kin)=31.671 temperature=2.598 | | Etotal =33.824 grad(E)=0.178 E(BOND)=28.289 E(ANGL)=22.823 | | E(DIHE)=4.975 E(IMPR)=9.088 E(VDW )=23.271 E(ELEC)=24.881 | | E(HARM)=0.000 E(CDIH)=0.955 E(NCS )=0.000 E(NOE )=4.298 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4678.186 E(kin)=4597.005 temperature=377.069 | | Etotal =-9275.192 grad(E)=29.680 E(BOND)=1531.767 E(ANGL)=1136.976 | | E(DIHE)=1491.280 E(IMPR)=225.213 E(VDW )=757.899 E(ELEC)=-14470.612 | | E(HARM)=0.000 E(CDIH)=2.618 E(NCS )=0.000 E(NOE )=49.667 | | 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)=178.103 E(kin)=37.129 temperature=3.046 | | Etotal =158.599 grad(E)=0.364 E(BOND)=29.525 E(ANGL)=36.619 | | E(DIHE)=5.861 E(IMPR)=18.914 E(VDW )=47.195 E(ELEC)=141.389 | | E(HARM)=0.000 E(CDIH)=1.365 E(NCS )=0.000 E(NOE )=5.989 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 463196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463760 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4807.885 E(kin)=4621.509 temperature=379.079 | | Etotal =-9429.394 grad(E)=29.435 E(BOND)=1525.683 E(ANGL)=1119.985 | | E(DIHE)=1483.973 E(IMPR)=205.480 E(VDW )=709.071 E(ELEC)=-14519.697 | | E(HARM)=0.000 E(CDIH)=3.600 E(NCS )=0.000 E(NOE )=42.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4794.056 E(kin)=4569.193 temperature=374.788 | | Etotal =-9363.248 grad(E)=29.486 E(BOND)=1514.602 E(ANGL)=1132.678 | | E(DIHE)=1489.234 E(IMPR)=218.396 E(VDW )=718.785 E(ELEC)=-14485.525 | | E(HARM)=0.000 E(CDIH)=3.731 E(NCS )=0.000 E(NOE )=44.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.193 E(kin)=27.232 temperature=2.234 | | Etotal =27.841 grad(E)=0.184 E(BOND)=26.476 E(ANGL)=19.161 | | E(DIHE)=4.650 E(IMPR)=6.677 E(VDW )=18.328 E(ELEC)=21.817 | | E(HARM)=0.000 E(CDIH)=2.192 E(NCS )=0.000 E(NOE )=6.494 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4707.154 E(kin)=4590.052 temperature=376.499 | | Etotal =-9297.206 grad(E)=29.631 E(BOND)=1527.476 E(ANGL)=1135.902 | | E(DIHE)=1490.769 E(IMPR)=223.509 E(VDW )=748.121 E(ELEC)=-14474.341 | | E(HARM)=0.000 E(CDIH)=2.896 E(NCS )=0.000 E(NOE )=48.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=162.452 E(kin)=36.937 temperature=3.030 | | Etotal =143.223 grad(E)=0.339 E(BOND)=29.737 E(ANGL)=33.181 | | E(DIHE)=5.652 E(IMPR)=16.976 E(VDW )=45.181 E(ELEC)=123.101 | | E(HARM)=0.000 E(CDIH)=1.682 E(NCS )=0.000 E(NOE )=6.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.51938 -10.87917 -4.22733 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 4090 SELRPN: 532 atoms have been selected out of 4090 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 4090 SELRPN: 532 atoms have been selected out of 4090 SELRPN: 532 atoms have been selected out of 4090 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 6 atoms have been selected out of 4090 SELRPN: 6 atoms have been selected out of 4090 SELRPN: 6 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 SELRPN: 1 atoms have been selected out of 4090 SELRPN: 1 atoms have been selected out of 4090 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 62 atoms have been selected out of 4090 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 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= 12270 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.51938 -10.87917 -4.22733 velocity [A/ps] : -0.05506 0.02580 -0.01627 ang. mom. [amu A/ps] : -82738.31259 39519.54676 -50493.63806 kin. ener. [Kcal/mol] : 0.96825 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.51938 -10.87917 -4.22733 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)=-4987.845 E(kin)=4348.713 temperature=356.703 | | Etotal =-9336.558 grad(E)=29.398 E(BOND)=1506.370 E(ANGL)=1149.942 | | E(DIHE)=1483.973 E(IMPR)=287.671 E(VDW )=709.071 E(ELEC)=-14519.697 | | E(HARM)=0.000 E(CDIH)=3.600 E(NCS )=0.000 E(NOE )=42.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465586 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5295.330 E(kin)=4241.432 temperature=347.903 | | Etotal =-9536.762 grad(E)=29.090 E(BOND)=1508.700 E(ANGL)=1062.323 | | E(DIHE)=1500.472 E(IMPR)=207.708 E(VDW )=744.425 E(ELEC)=-14619.865 | | E(HARM)=0.000 E(CDIH)=0.381 E(NCS )=0.000 E(NOE )=59.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5175.618 E(kin)=4302.710 temperature=352.929 | | Etotal =-9478.328 grad(E)=29.053 E(BOND)=1495.248 E(ANGL)=1099.511 | | E(DIHE)=1494.229 E(IMPR)=223.879 E(VDW )=671.102 E(ELEC)=-14510.325 | | E(HARM)=0.000 E(CDIH)=3.014 E(NCS )=0.000 E(NOE )=45.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.416 E(kin)=37.637 temperature=3.087 | | Etotal =66.776 grad(E)=0.217 E(BOND)=36.670 E(ANGL)=31.161 | | E(DIHE)=5.069 E(IMPR)=16.200 E(VDW )=28.801 E(ELEC)=45.820 | | E(HARM)=0.000 E(CDIH)=2.044 E(NCS )=0.000 E(NOE )=5.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5510.103 E(kin)=4262.955 temperature=349.669 | | Etotal =-9773.058 grad(E)=28.639 E(BOND)=1462.497 E(ANGL)=1044.042 | | E(DIHE)=1487.274 E(IMPR)=195.276 E(VDW )=827.705 E(ELEC)=-14848.050 | | E(HARM)=0.000 E(CDIH)=4.369 E(NCS )=0.000 E(NOE )=53.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5406.995 E(kin)=4294.045 temperature=352.219 | | Etotal =-9701.039 grad(E)=28.698 E(BOND)=1473.971 E(ANGL)=1053.199 | | E(DIHE)=1482.748 E(IMPR)=205.284 E(VDW )=761.047 E(ELEC)=-14736.884 | | E(HARM)=0.000 E(CDIH)=2.503 E(NCS )=0.000 E(NOE )=57.093 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.991 E(kin)=28.987 temperature=2.378 | | Etotal =71.341 grad(E)=0.181 E(BOND)=26.952 E(ANGL)=18.095 | | E(DIHE)=6.196 E(IMPR)=6.702 E(VDW )=25.488 E(ELEC)=67.630 | | E(HARM)=0.000 E(CDIH)=1.258 E(NCS )=0.000 E(NOE )=8.919 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5291.306 E(kin)=4298.377 temperature=352.574 | | Etotal =-9589.684 grad(E)=28.876 E(BOND)=1484.609 E(ANGL)=1076.355 | | E(DIHE)=1488.489 E(IMPR)=214.582 E(VDW )=716.074 E(ELEC)=-14623.604 | | E(HARM)=0.000 E(CDIH)=2.759 E(NCS )=0.000 E(NOE )=51.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=136.941 E(kin)=33.870 temperature=2.778 | | Etotal =131.051 grad(E)=0.267 E(BOND)=33.893 E(ANGL)=34.430 | | E(DIHE)=8.062 E(IMPR)=15.496 E(VDW )=52.555 E(ELEC)=127.157 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=9.478 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 468075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470417 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5622.899 E(kin)=4244.401 temperature=348.147 | | Etotal =-9867.300 grad(E)=28.647 E(BOND)=1464.405 E(ANGL)=1042.225 | | E(DIHE)=1469.920 E(IMPR)=199.529 E(VDW )=863.091 E(ELEC)=-14967.829 | | E(HARM)=0.000 E(CDIH)=1.612 E(NCS )=0.000 E(NOE )=59.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5558.835 E(kin)=4280.628 temperature=351.118 | | Etotal =-9839.463 grad(E)=28.467 E(BOND)=1473.688 E(ANGL)=1047.474 | | E(DIHE)=1481.148 E(IMPR)=195.224 E(VDW )=860.388 E(ELEC)=-14952.889 | | E(HARM)=0.000 E(CDIH)=3.032 E(NCS )=0.000 E(NOE )=52.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.909 E(kin)=36.269 temperature=2.975 | | Etotal =58.687 grad(E)=0.320 E(BOND)=29.316 E(ANGL)=19.514 | | E(DIHE)=4.695 E(IMPR)=6.990 E(VDW )=22.935 E(ELEC)=64.782 | | E(HARM)=0.000 E(CDIH)=1.573 E(NCS )=0.000 E(NOE )=5.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5380.483 E(kin)=4292.461 temperature=352.089 | | Etotal =-9672.944 grad(E)=28.740 E(BOND)=1480.969 E(ANGL)=1066.728 | | E(DIHE)=1486.042 E(IMPR)=208.129 E(VDW )=764.179 E(ELEC)=-14733.366 | | E(HARM)=0.000 E(CDIH)=2.850 E(NCS )=0.000 E(NOE )=51.526 | | 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 150 steps ----------------------- | E(kin)+E(total)=170.615 E(kin)=35.683 temperature=2.927 | | Etotal =162.671 grad(E)=0.344 E(BOND)=32.845 E(ANGL)=33.205 | | E(DIHE)=7.916 E(IMPR)=16.113 E(VDW )=81.516 E(ELEC)=190.456 | | E(HARM)=0.000 E(CDIH)=1.675 E(NCS )=0.000 E(NOE )=8.417 | | 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 471206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472749 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5681.623 E(kin)=4244.971 temperature=348.193 | | Etotal =-9926.594 grad(E)=28.336 E(BOND)=1448.432 E(ANGL)=1019.051 | | E(DIHE)=1488.776 E(IMPR)=210.183 E(VDW )=868.751 E(ELEC)=-15001.193 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=36.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5651.322 E(kin)=4274.588 temperature=350.623 | | Etotal =-9925.909 grad(E)=28.245 E(BOND)=1458.975 E(ANGL)=1034.221 | | E(DIHE)=1479.663 E(IMPR)=198.482 E(VDW )=836.748 E(ELEC)=-14990.182 | | E(HARM)=0.000 E(CDIH)=2.634 E(NCS )=0.000 E(NOE )=53.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.267 E(kin)=28.142 temperature=2.308 | | Etotal =38.738 grad(E)=0.313 E(BOND)=29.408 E(ANGL)=21.927 | | E(DIHE)=8.064 E(IMPR)=10.230 E(VDW )=13.843 E(ELEC)=28.970 | | E(HARM)=0.000 E(CDIH)=1.193 E(NCS )=0.000 E(NOE )=7.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5448.192 E(kin)=4287.992 temperature=351.722 | | Etotal =-9736.185 grad(E)=28.616 E(BOND)=1475.471 E(ANGL)=1058.601 | | E(DIHE)=1484.447 E(IMPR)=205.717 E(VDW )=782.321 E(ELEC)=-14797.570 | | E(HARM)=0.000 E(CDIH)=2.796 E(NCS )=0.000 E(NOE )=52.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=189.134 E(kin)=34.826 temperature=2.857 | | Etotal =179.499 grad(E)=0.399 E(BOND)=33.407 E(ANGL)=33.842 | | E(DIHE)=8.419 E(IMPR)=15.438 E(VDW )=77.582 E(ELEC)=199.453 | | E(HARM)=0.000 E(CDIH)=1.571 E(NCS )=0.000 E(NOE )=8.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.51938 -10.87917 -4.22733 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 4090 SELRPN: 532 atoms have been selected out of 4090 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 4090 SELRPN: 532 atoms have been selected out of 4090 SELRPN: 532 atoms have been selected out of 4090 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 6 atoms have been selected out of 4090 SELRPN: 6 atoms have been selected out of 4090 SELRPN: 6 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 SELRPN: 1 atoms have been selected out of 4090 SELRPN: 1 atoms have been selected out of 4090 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 62 atoms have been selected out of 4090 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 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= 12270 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.51938 -10.87917 -4.22733 velocity [A/ps] : -0.02688 -0.01791 0.06287 ang. mom. [amu A/ps] :-208839.22014 44058.24195 481.38039 kin. ener. [Kcal/mol] : 1.22101 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.51938 -10.87917 -4.22733 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)=-5892.302 E(kin)=3942.085 temperature=323.349 | | Etotal =-9834.387 grad(E)=28.349 E(BOND)=1430.323 E(ANGL)=1045.294 | | E(DIHE)=1488.776 E(IMPR)=294.257 E(VDW )=868.751 E(ELEC)=-15001.193 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=36.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474913 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6154.953 E(kin)=3991.642 temperature=327.414 | | Etotal =-10146.595 grad(E)=27.715 E(BOND)=1400.369 E(ANGL)=1022.493 | | E(DIHE)=1470.922 E(IMPR)=212.944 E(VDW )=930.255 E(ELEC)=-15238.432 | | E(HARM)=0.000 E(CDIH)=1.222 E(NCS )=0.000 E(NOE )=53.631 | | 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)=-6068.292 E(kin)=3995.158 temperature=327.703 | | Etotal =-10063.451 grad(E)=27.716 E(BOND)=1401.524 E(ANGL)=1032.260 | | E(DIHE)=1480.496 E(IMPR)=217.147 E(VDW )=873.919 E(ELEC)=-15124.410 | | E(HARM)=0.000 E(CDIH)=2.516 E(NCS )=0.000 E(NOE )=53.099 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=92.119 E(kin)=31.380 temperature=2.574 | | Etotal =78.721 grad(E)=0.227 E(BOND)=27.823 E(ANGL)=22.195 | | E(DIHE)=6.086 E(IMPR)=21.459 E(VDW )=24.766 E(ELEC)=51.933 | | E(HARM)=0.000 E(CDIH)=1.851 E(NCS )=0.000 E(NOE )=6.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477470 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6327.064 E(kin)=3931.324 temperature=322.467 | | Etotal =-10258.388 grad(E)=27.405 E(BOND)=1414.527 E(ANGL)=970.975 | | E(DIHE)=1502.713 E(IMPR)=192.289 E(VDW )=885.028 E(ELEC)=-15286.695 | | E(HARM)=0.000 E(CDIH)=7.103 E(NCS )=0.000 E(NOE )=55.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6272.463 E(kin)=3981.755 temperature=326.603 | | Etotal =-10254.217 grad(E)=27.394 E(BOND)=1385.826 E(ANGL)=991.664 | | E(DIHE)=1489.987 E(IMPR)=206.806 E(VDW )=914.893 E(ELEC)=-15293.788 | | E(HARM)=0.000 E(CDIH)=2.598 E(NCS )=0.000 E(NOE )=47.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.765 E(kin)=28.771 temperature=2.360 | | Etotal =44.627 grad(E)=0.181 E(BOND)=30.279 E(ANGL)=18.066 | | E(DIHE)=8.746 E(IMPR)=10.717 E(VDW )=25.549 E(ELEC)=37.563 | | E(HARM)=0.000 E(CDIH)=1.499 E(NCS )=0.000 E(NOE )=2.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6170.378 E(kin)=3988.456 temperature=327.153 | | Etotal =-10158.834 grad(E)=27.555 E(BOND)=1393.675 E(ANGL)=1011.962 | | E(DIHE)=1485.241 E(IMPR)=211.976 E(VDW )=894.406 E(ELEC)=-15209.099 | | E(HARM)=0.000 E(CDIH)=2.557 E(NCS )=0.000 E(NOE )=50.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=126.507 E(kin)=30.841 temperature=2.530 | | Etotal =114.857 grad(E)=0.261 E(BOND)=30.118 E(ANGL)=28.662 | | E(DIHE)=8.904 E(IMPR)=17.731 E(VDW )=32.446 E(ELEC)=96.053 | | E(HARM)=0.000 E(CDIH)=1.685 E(NCS )=0.000 E(NOE )=5.916 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 478205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479307 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6382.934 E(kin)=3972.587 temperature=325.851 | | Etotal =-10355.521 grad(E)=27.167 E(BOND)=1407.515 E(ANGL)=995.364 | | E(DIHE)=1497.828 E(IMPR)=198.661 E(VDW )=886.609 E(ELEC)=-15378.402 | | E(HARM)=0.000 E(CDIH)=1.850 E(NCS )=0.000 E(NOE )=35.055 | | 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)=-6324.074 E(kin)=3970.618 temperature=325.690 | | Etotal =-10294.692 grad(E)=27.321 E(BOND)=1373.722 E(ANGL)=991.902 | | E(DIHE)=1498.243 E(IMPR)=211.011 E(VDW )=870.561 E(ELEC)=-15295.232 | | E(HARM)=0.000 E(CDIH)=2.684 E(NCS )=0.000 E(NOE )=52.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.551 E(kin)=31.649 temperature=2.596 | | Etotal =51.880 grad(E)=0.213 E(BOND)=23.775 E(ANGL)=16.677 | | E(DIHE)=4.145 E(IMPR)=7.017 E(VDW )=7.774 E(ELEC)=47.868 | | E(HARM)=0.000 E(CDIH)=1.338 E(NCS )=0.000 E(NOE )=8.113 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6221.610 E(kin)=3982.510 temperature=326.665 | | Etotal =-10204.120 grad(E)=27.477 E(BOND)=1387.024 E(ANGL)=1005.275 | | E(DIHE)=1489.575 E(IMPR)=211.655 E(VDW )=886.458 E(ELEC)=-15237.810 | | E(HARM)=0.000 E(CDIH)=2.599 E(NCS )=0.000 E(NOE )=51.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=128.019 E(kin)=32.229 temperature=2.644 | | Etotal =117.446 grad(E)=0.270 E(BOND)=29.692 E(ANGL)=27.015 | | E(DIHE)=9.806 E(IMPR)=15.041 E(VDW )=29.126 E(ELEC)=92.538 | | E(HARM)=0.000 E(CDIH)=1.579 E(NCS )=0.000 E(NOE )=6.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481582 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6388.934 E(kin)=3951.958 temperature=324.159 | | Etotal =-10340.891 grad(E)=27.418 E(BOND)=1361.195 E(ANGL)=1028.500 | | E(DIHE)=1487.254 E(IMPR)=213.851 E(VDW )=914.839 E(ELEC)=-15392.129 | | E(HARM)=0.000 E(CDIH)=5.261 E(NCS )=0.000 E(NOE )=40.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6391.011 E(kin)=3962.390 temperature=325.015 | | Etotal =-10353.401 grad(E)=27.177 E(BOND)=1366.907 E(ANGL)=995.013 | | E(DIHE)=1487.122 E(IMPR)=217.650 E(VDW )=854.762 E(ELEC)=-15328.475 | | E(HARM)=0.000 E(CDIH)=2.277 E(NCS )=0.000 E(NOE )=51.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.621 E(kin)=25.188 temperature=2.066 | | Etotal =25.020 grad(E)=0.217 E(BOND)=35.884 E(ANGL)=21.815 | | E(DIHE)=4.548 E(IMPR)=11.614 E(VDW )=21.837 E(ELEC)=33.035 | | E(HARM)=0.000 E(CDIH)=1.472 E(NCS )=0.000 E(NOE )=7.743 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6263.960 E(kin)=3977.480 temperature=326.252 | | Etotal =-10241.440 grad(E)=27.402 E(BOND)=1381.995 E(ANGL)=1002.709 | | E(DIHE)=1488.962 E(IMPR)=213.154 E(VDW )=878.534 E(ELEC)=-15260.476 | | E(HARM)=0.000 E(CDIH)=2.519 E(NCS )=0.000 E(NOE )=51.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=132.992 E(kin)=31.836 temperature=2.611 | | Etotal =121.162 grad(E)=0.288 E(BOND)=32.542 E(ANGL)=26.193 | | E(DIHE)=8.855 E(IMPR)=14.496 E(VDW )=30.722 E(ELEC)=90.755 | | E(HARM)=0.000 E(CDIH)=1.559 E(NCS )=0.000 E(NOE )=7.043 | | 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] : 19.51938 -10.87917 -4.22733 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 4090 SELRPN: 532 atoms have been selected out of 4090 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 4090 SELRPN: 532 atoms have been selected out of 4090 SELRPN: 532 atoms have been selected out of 4090 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 6 atoms have been selected out of 4090 SELRPN: 6 atoms have been selected out of 4090 SELRPN: 6 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 SELRPN: 1 atoms have been selected out of 4090 SELRPN: 1 atoms have been selected out of 4090 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 62 atoms have been selected out of 4090 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 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= 12270 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.51938 -10.87917 -4.22733 velocity [A/ps] : 0.03262 0.00993 0.04213 ang. mom. [amu A/ps] : 28222.28764 27101.59751 57850.20150 kin. ener. [Kcal/mol] : 0.71781 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.51938 -10.87917 -4.22733 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)=-6570.010 E(kin)=3672.406 temperature=301.229 | | Etotal =-10242.416 grad(E)=27.609 E(BOND)=1346.358 E(ANGL)=1058.387 | | E(DIHE)=1487.254 E(IMPR)=297.277 E(VDW )=914.839 E(ELEC)=-15392.129 | | E(HARM)=0.000 E(CDIH)=5.261 E(NCS )=0.000 E(NOE )=40.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 481731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6947.943 E(kin)=3656.765 temperature=299.946 | | Etotal =-10604.708 grad(E)=26.742 E(BOND)=1373.834 E(ANGL)=988.066 | | E(DIHE)=1497.263 E(IMPR)=218.089 E(VDW )=907.363 E(ELEC)=-15639.994 | | E(HARM)=0.000 E(CDIH)=2.247 E(NCS )=0.000 E(NOE )=48.424 | | 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)=-6766.402 E(kin)=3703.579 temperature=303.786 | | Etotal =-10469.981 grad(E)=26.939 E(BOND)=1344.449 E(ANGL)=979.057 | | E(DIHE)=1489.810 E(IMPR)=221.170 E(VDW )=872.173 E(ELEC)=-15432.110 | | E(HARM)=0.000 E(CDIH)=2.164 E(NCS )=0.000 E(NOE )=53.307 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.697 E(kin)=21.363 temperature=1.752 | | Etotal =113.238 grad(E)=0.282 E(BOND)=34.775 E(ANGL)=24.884 | | E(DIHE)=4.222 E(IMPR)=25.572 E(VDW )=18.914 E(ELEC)=83.605 | | E(HARM)=0.000 E(CDIH)=1.302 E(NCS )=0.000 E(NOE )=4.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 481662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482054 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7076.196 E(kin)=3639.855 temperature=298.559 | | Etotal =-10716.051 grad(E)=26.439 E(BOND)=1366.839 E(ANGL)=959.402 | | E(DIHE)=1493.503 E(IMPR)=175.198 E(VDW )=997.735 E(ELEC)=-15762.113 | | E(HARM)=0.000 E(CDIH)=2.956 E(NCS )=0.000 E(NOE )=50.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7039.152 E(kin)=3672.065 temperature=301.201 | | Etotal =-10711.218 grad(E)=26.446 E(BOND)=1326.465 E(ANGL)=940.891 | | E(DIHE)=1494.586 E(IMPR)=191.101 E(VDW )=964.811 E(ELEC)=-15686.414 | | E(HARM)=0.000 E(CDIH)=3.323 E(NCS )=0.000 E(NOE )=54.019 | | 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)=41.460 E(kin)=21.820 temperature=1.790 | | Etotal =34.844 grad(E)=0.154 E(BOND)=36.377 E(ANGL)=18.434 | | E(DIHE)=5.846 E(IMPR)=15.965 E(VDW )=16.037 E(ELEC)=47.129 | | E(HARM)=0.000 E(CDIH)=1.393 E(NCS )=0.000 E(NOE )=6.180 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6902.777 E(kin)=3687.822 temperature=302.493 | | Etotal =-10590.599 grad(E)=26.692 E(BOND)=1335.457 E(ANGL)=959.974 | | E(DIHE)=1492.198 E(IMPR)=206.136 E(VDW )=918.492 E(ELEC)=-15559.262 | | E(HARM)=0.000 E(CDIH)=2.743 E(NCS )=0.000 E(NOE )=53.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=161.711 E(kin)=26.731 temperature=2.193 | | Etotal =146.858 grad(E)=0.335 E(BOND)=36.703 E(ANGL)=29.046 | | E(DIHE)=5.631 E(IMPR)=26.085 E(VDW )=49.527 E(ELEC)=144.129 | | E(HARM)=0.000 E(CDIH)=1.468 E(NCS )=0.000 E(NOE )=5.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483364 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7135.895 E(kin)=3637.694 temperature=298.382 | | Etotal =-10773.589 grad(E)=26.586 E(BOND)=1352.788 E(ANGL)=938.015 | | E(DIHE)=1481.964 E(IMPR)=203.833 E(VDW )=1032.770 E(ELEC)=-15831.239 | | E(HARM)=0.000 E(CDIH)=0.551 E(NCS )=0.000 E(NOE )=47.729 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7128.134 E(kin)=3665.702 temperature=300.679 | | Etotal =-10793.836 grad(E)=26.284 E(BOND)=1317.274 E(ANGL)=924.662 | | E(DIHE)=1496.736 E(IMPR)=192.937 E(VDW )=1004.458 E(ELEC)=-15782.198 | | E(HARM)=0.000 E(CDIH)=2.479 E(NCS )=0.000 E(NOE )=49.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.274 E(kin)=30.307 temperature=2.486 | | Etotal =40.497 grad(E)=0.303 E(BOND)=32.911 E(ANGL)=22.421 | | E(DIHE)=9.124 E(IMPR)=9.936 E(VDW )=25.316 E(ELEC)=48.789 | | E(HARM)=0.000 E(CDIH)=1.262 E(NCS )=0.000 E(NOE )=4.950 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6977.896 E(kin)=3680.449 temperature=301.889 | | Etotal =-10658.345 grad(E)=26.556 E(BOND)=1329.396 E(ANGL)=948.203 | | E(DIHE)=1493.710 E(IMPR)=201.736 E(VDW )=947.148 E(ELEC)=-15633.574 | | E(HARM)=0.000 E(CDIH)=2.655 E(NCS )=0.000 E(NOE )=52.381 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=170.687 E(kin)=29.854 temperature=2.449 | | Etotal =155.254 grad(E)=0.378 E(BOND)=36.505 E(ANGL)=31.735 | | E(DIHE)=7.312 E(IMPR)=22.918 E(VDW )=59.086 E(ELEC)=160.271 | | E(HARM)=0.000 E(CDIH)=1.408 E(NCS )=0.000 E(NOE )=5.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7214.974 E(kin)=3635.242 temperature=298.180 | | Etotal =-10850.216 grad(E)=26.491 E(BOND)=1333.284 E(ANGL)=912.931 | | E(DIHE)=1490.828 E(IMPR)=202.136 E(VDW )=1020.312 E(ELEC)=-15855.606 | | E(HARM)=0.000 E(CDIH)=3.408 E(NCS )=0.000 E(NOE )=42.490 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7178.464 E(kin)=3667.118 temperature=300.795 | | Etotal =-10845.582 grad(E)=26.234 E(BOND)=1312.362 E(ANGL)=918.195 | | E(DIHE)=1486.013 E(IMPR)=202.792 E(VDW )=1002.958 E(ELEC)=-15820.673 | | E(HARM)=0.000 E(CDIH)=2.166 E(NCS )=0.000 E(NOE )=50.605 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.676 E(kin)=21.976 temperature=1.803 | | Etotal =37.782 grad(E)=0.315 E(BOND)=36.880 E(ANGL)=21.801 | | E(DIHE)=5.847 E(IMPR)=9.379 E(VDW )=35.379 E(ELEC)=62.884 | | E(HARM)=0.000 E(CDIH)=1.551 E(NCS )=0.000 E(NOE )=5.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7028.038 E(kin)=3677.116 temperature=301.615 | | Etotal =-10705.154 grad(E)=26.476 E(BOND)=1325.137 E(ANGL)=940.701 | | E(DIHE)=1491.786 E(IMPR)=202.000 E(VDW )=961.100 E(ELEC)=-15680.349 | | E(HARM)=0.000 E(CDIH)=2.533 E(NCS )=0.000 E(NOE )=51.937 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=172.175 E(kin)=28.679 temperature=2.352 | | Etotal =158.139 grad(E)=0.389 E(BOND)=37.335 E(ANGL)=32.295 | | E(DIHE)=7.730 E(IMPR)=20.399 E(VDW )=59.290 E(ELEC)=163.760 | | E(HARM)=0.000 E(CDIH)=1.461 E(NCS )=0.000 E(NOE )=5.475 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.51938 -10.87917 -4.22733 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 4090 SELRPN: 532 atoms have been selected out of 4090 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 4090 SELRPN: 532 atoms have been selected out of 4090 SELRPN: 532 atoms have been selected out of 4090 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 6 atoms have been selected out of 4090 SELRPN: 6 atoms have been selected out of 4090 SELRPN: 6 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 SELRPN: 1 atoms have been selected out of 4090 SELRPN: 1 atoms have been selected out of 4090 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 62 atoms have been selected out of 4090 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 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= 12270 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.51938 -10.87917 -4.22733 velocity [A/ps] : -0.03376 -0.00158 -0.01578 ang. mom. [amu A/ps] : 55763.93534 -8500.24963 143613.41893 kin. ener. [Kcal/mol] : 0.34001 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.51938 -10.87917 -4.22733 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)=-7439.190 E(kin)=3334.546 temperature=273.516 | | Etotal =-10773.736 grad(E)=26.706 E(BOND)=1316.664 E(ANGL)=939.098 | | E(DIHE)=1490.828 E(IMPR)=269.069 E(VDW )=1020.312 E(ELEC)=-15855.606 | | E(HARM)=0.000 E(CDIH)=3.408 E(NCS )=0.000 E(NOE )=42.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486249 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7790.601 E(kin)=3324.622 temperature=272.702 | | Etotal =-11115.223 grad(E)=25.809 E(BOND)=1287.546 E(ANGL)=861.417 | | E(DIHE)=1499.361 E(IMPR)=199.564 E(VDW )=955.312 E(ELEC)=-15983.651 | | E(HARM)=0.000 E(CDIH)=2.087 E(NCS )=0.000 E(NOE )=63.139 | | 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)=-7635.609 E(kin)=3394.997 temperature=278.474 | | Etotal =-11030.606 grad(E)=25.841 E(BOND)=1267.229 E(ANGL)=892.935 | | E(DIHE)=1489.204 E(IMPR)=207.721 E(VDW )=968.798 E(ELEC)=-15918.136 | | E(HARM)=0.000 E(CDIH)=2.637 E(NCS )=0.000 E(NOE )=59.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.614 E(kin)=21.814 temperature=1.789 | | Etotal =99.011 grad(E)=0.230 E(BOND)=29.823 E(ANGL)=23.067 | | E(DIHE)=3.508 E(IMPR)=14.061 E(VDW )=24.558 E(ELEC)=56.053 | | E(HARM)=0.000 E(CDIH)=1.113 E(NCS )=0.000 E(NOE )=5.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487374 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7867.206 E(kin)=3373.612 temperature=276.720 | | Etotal =-11240.819 grad(E)=25.363 E(BOND)=1266.697 E(ANGL)=873.100 | | E(DIHE)=1493.386 E(IMPR)=176.892 E(VDW )=1073.010 E(ELEC)=-16185.652 | | E(HARM)=0.000 E(CDIH)=3.228 E(NCS )=0.000 E(NOE )=58.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7811.072 E(kin)=3362.863 temperature=275.839 | | Etotal =-11173.935 grad(E)=25.533 E(BOND)=1257.875 E(ANGL)=862.940 | | E(DIHE)=1489.085 E(IMPR)=190.574 E(VDW )=1013.767 E(ELEC)=-16047.521 | | E(HARM)=0.000 E(CDIH)=2.678 E(NCS )=0.000 E(NOE )=56.667 | | 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 50 steps ----------------------- | E(kin)+E(total)=25.061 E(kin)=19.504 temperature=1.600 | | Etotal =35.629 grad(E)=0.140 E(BOND)=34.554 E(ANGL)=18.290 | | E(DIHE)=4.226 E(IMPR)=12.310 E(VDW )=19.643 E(ELEC)=62.420 | | E(HARM)=0.000 E(CDIH)=1.097 E(NCS )=0.000 E(NOE )=4.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7723.341 E(kin)=3378.930 temperature=277.156 | | Etotal =-11102.270 grad(E)=25.687 E(BOND)=1262.552 E(ANGL)=877.938 | | E(DIHE)=1489.144 E(IMPR)=199.148 E(VDW )=991.282 E(ELEC)=-15982.829 | | E(HARM)=0.000 E(CDIH)=2.657 E(NCS )=0.000 E(NOE )=57.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=117.938 E(kin)=26.197 temperature=2.149 | | Etotal =103.306 grad(E)=0.245 E(BOND)=32.612 E(ANGL)=25.656 | | E(DIHE)=3.884 E(IMPR)=15.752 E(VDW )=31.623 E(ELEC)=87.773 | | E(HARM)=0.000 E(CDIH)=1.105 E(NCS )=0.000 E(NOE )=4.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488880 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7962.760 E(kin)=3333.935 temperature=273.466 | | Etotal =-11296.695 grad(E)=25.357 E(BOND)=1246.744 E(ANGL)=875.152 | | E(DIHE)=1483.157 E(IMPR)=175.373 E(VDW )=1146.584 E(ELEC)=-16296.291 | | E(HARM)=0.000 E(CDIH)=7.039 E(NCS )=0.000 E(NOE )=65.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7931.029 E(kin)=3363.442 temperature=275.886 | | Etotal =-11294.471 grad(E)=25.342 E(BOND)=1250.299 E(ANGL)=860.319 | | E(DIHE)=1484.770 E(IMPR)=176.302 E(VDW )=1136.976 E(ELEC)=-16265.429 | | E(HARM)=0.000 E(CDIH)=2.665 E(NCS )=0.000 E(NOE )=59.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.976 E(kin)=19.125 temperature=1.569 | | Etotal =37.704 grad(E)=0.151 E(BOND)=38.714 E(ANGL)=14.594 | | E(DIHE)=3.697 E(IMPR)=5.916 E(VDW )=21.950 E(ELEC)=49.546 | | E(HARM)=0.000 E(CDIH)=1.881 E(NCS )=0.000 E(NOE )=6.088 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7792.570 E(kin)=3373.767 temperature=276.733 | | Etotal =-11166.337 grad(E)=25.572 E(BOND)=1258.468 E(ANGL)=872.065 | | E(DIHE)=1487.686 E(IMPR)=191.532 E(VDW )=1039.847 E(ELEC)=-16077.029 | | E(HARM)=0.000 E(CDIH)=2.660 E(NCS )=0.000 E(NOE )=58.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=139.157 E(kin)=25.154 temperature=2.063 | | Etotal =125.689 grad(E)=0.272 E(BOND)=35.242 E(ANGL)=24.058 | | E(DIHE)=4.343 E(IMPR)=17.119 E(VDW )=74.460 E(ELEC)=153.954 | | E(HARM)=0.000 E(CDIH)=1.412 E(NCS )=0.000 E(NOE )=5.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 489372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490548 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7956.572 E(kin)=3341.407 temperature=274.079 | | Etotal =-11297.979 grad(E)=25.334 E(BOND)=1246.861 E(ANGL)=877.894 | | E(DIHE)=1499.057 E(IMPR)=183.999 E(VDW )=1082.353 E(ELEC)=-16242.258 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=51.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7958.231 E(kin)=3352.009 temperature=274.948 | | Etotal =-11310.239 grad(E)=25.317 E(BOND)=1244.099 E(ANGL)=864.983 | | E(DIHE)=1486.890 E(IMPR)=183.292 E(VDW )=1095.081 E(ELEC)=-16239.383 | | E(HARM)=0.000 E(CDIH)=2.875 E(NCS )=0.000 E(NOE )=51.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.234 E(kin)=17.579 temperature=1.442 | | Etotal =18.602 grad(E)=0.159 E(BOND)=31.100 E(ANGL)=12.541 | | E(DIHE)=5.705 E(IMPR)=10.533 E(VDW )=28.470 E(ELEC)=40.490 | | E(HARM)=0.000 E(CDIH)=1.389 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7833.985 E(kin)=3368.328 temperature=276.287 | | Etotal =-11202.313 grad(E)=25.508 E(BOND)=1254.875 E(ANGL)=870.294 | | E(DIHE)=1487.487 E(IMPR)=189.472 E(VDW )=1053.655 E(ELEC)=-16117.617 | | E(HARM)=0.000 E(CDIH)=2.714 E(NCS )=0.000 E(NOE )=56.806 | | 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 200 steps ----------------------- | E(kin)+E(total)=140.307 E(kin)=25.310 temperature=2.076 | | Etotal =125.768 grad(E)=0.272 E(BOND)=34.814 E(ANGL)=21.973 | | E(DIHE)=4.733 E(IMPR)=16.133 E(VDW )=70.235 E(ELEC)=152.080 | | E(HARM)=0.000 E(CDIH)=1.409 E(NCS )=0.000 E(NOE )=6.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.51938 -10.87917 -4.22733 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 4090 SELRPN: 532 atoms have been selected out of 4090 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 4090 SELRPN: 532 atoms have been selected out of 4090 SELRPN: 532 atoms have been selected out of 4090 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 6 atoms have been selected out of 4090 SELRPN: 6 atoms have been selected out of 4090 SELRPN: 6 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 SELRPN: 1 atoms have been selected out of 4090 SELRPN: 1 atoms have been selected out of 4090 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 62 atoms have been selected out of 4090 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 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= 12270 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.51938 -10.87917 -4.22733 velocity [A/ps] : -0.03395 -0.02420 0.00227 ang. mom. [amu A/ps] : 95060.80324 -40500.35806 162746.78808 kin. ener. [Kcal/mol] : 0.42601 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.51938 -10.87917 -4.22733 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)=-8161.310 E(kin)=3069.586 temperature=251.783 | | Etotal =-11230.896 grad(E)=25.619 E(BOND)=1231.289 E(ANGL)=903.294 | | E(DIHE)=1499.057 E(IMPR)=241.254 E(VDW )=1082.353 E(ELEC)=-16242.258 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=51.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 491039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491294 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8512.448 E(kin)=3060.756 temperature=251.058 | | Etotal =-11573.204 grad(E)=24.642 E(BOND)=1202.107 E(ANGL)=832.260 | | E(DIHE)=1488.246 E(IMPR)=167.720 E(VDW )=1074.043 E(ELEC)=-16399.179 | | E(HARM)=0.000 E(CDIH)=5.133 E(NCS )=0.000 E(NOE )=56.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8368.058 E(kin)=3091.011 temperature=253.540 | | Etotal =-11459.069 grad(E)=24.595 E(BOND)=1208.001 E(ANGL)=828.318 | | E(DIHE)=1491.584 E(IMPR)=188.482 E(VDW )=1052.967 E(ELEC)=-16289.383 | | E(HARM)=0.000 E(CDIH)=2.801 E(NCS )=0.000 E(NOE )=58.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.664 E(kin)=23.766 temperature=1.949 | | Etotal =95.482 grad(E)=0.391 E(BOND)=20.637 E(ANGL)=20.909 | | E(DIHE)=5.292 E(IMPR)=17.882 E(VDW )=15.282 E(ELEC)=62.792 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=3.639 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 491931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492809 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8606.104 E(kin)=3068.918 temperature=251.728 | | Etotal =-11675.022 grad(E)=23.979 E(BOND)=1187.254 E(ANGL)=794.837 | | E(DIHE)=1500.734 E(IMPR)=181.316 E(VDW )=1114.538 E(ELEC)=-16501.460 | | E(HARM)=0.000 E(CDIH)=1.165 E(NCS )=0.000 E(NOE )=46.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8566.471 E(kin)=3058.638 temperature=250.885 | | Etotal =-11625.109 grad(E)=24.179 E(BOND)=1188.681 E(ANGL)=808.557 | | E(DIHE)=1500.785 E(IMPR)=169.137 E(VDW )=1138.571 E(ELEC)=-16490.967 | | E(HARM)=0.000 E(CDIH)=2.170 E(NCS )=0.000 E(NOE )=57.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.504 E(kin)=21.933 temperature=1.799 | | Etotal =36.072 grad(E)=0.308 E(BOND)=20.013 E(ANGL)=17.363 | | E(DIHE)=6.451 E(IMPR)=8.010 E(VDW )=37.778 E(ELEC)=60.420 | | E(HARM)=0.000 E(CDIH)=1.505 E(NCS )=0.000 E(NOE )=5.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8467.264 E(kin)=3074.824 temperature=252.212 | | Etotal =-11542.089 grad(E)=24.387 E(BOND)=1198.341 E(ANGL)=818.438 | | E(DIHE)=1496.184 E(IMPR)=178.810 E(VDW )=1095.769 E(ELEC)=-16390.175 | | E(HARM)=0.000 E(CDIH)=2.486 E(NCS )=0.000 E(NOE )=58.059 | | 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 100 steps ----------------------- | E(kin)+E(total)=125.517 E(kin)=28.017 temperature=2.298 | | Etotal =110.006 grad(E)=0.409 E(BOND)=22.506 E(ANGL)=21.609 | | E(DIHE)=7.482 E(IMPR)=16.897 E(VDW )=51.598 E(ELEC)=118.134 | | E(HARM)=0.000 E(CDIH)=1.527 E(NCS )=0.000 E(NOE )=4.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 493244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8623.742 E(kin)=3067.738 temperature=251.631 | | Etotal =-11691.481 grad(E)=23.834 E(BOND)=1162.810 E(ANGL)=770.734 | | E(DIHE)=1502.342 E(IMPR)=178.520 E(VDW )=1124.318 E(ELEC)=-16497.755 | | E(HARM)=0.000 E(CDIH)=3.427 E(NCS )=0.000 E(NOE )=64.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8640.066 E(kin)=3049.629 temperature=250.146 | | Etotal =-11689.695 grad(E)=24.075 E(BOND)=1176.796 E(ANGL)=790.268 | | E(DIHE)=1500.012 E(IMPR)=180.122 E(VDW )=1118.626 E(ELEC)=-16513.602 | | E(HARM)=0.000 E(CDIH)=2.104 E(NCS )=0.000 E(NOE )=55.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.651 E(kin)=19.605 temperature=1.608 | | Etotal =22.076 grad(E)=0.249 E(BOND)=18.224 E(ANGL)=17.093 | | E(DIHE)=5.614 E(IMPR)=8.797 E(VDW )=10.533 E(ELEC)=19.692 | | E(HARM)=0.000 E(CDIH)=0.911 E(NCS )=0.000 E(NOE )=9.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8524.865 E(kin)=3066.426 temperature=251.523 | | Etotal =-11591.291 grad(E)=24.283 E(BOND)=1191.159 E(ANGL)=809.048 | | E(DIHE)=1497.460 E(IMPR)=179.247 E(VDW )=1103.388 E(ELEC)=-16431.317 | | E(HARM)=0.000 E(CDIH)=2.359 E(NCS )=0.000 E(NOE )=57.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.187 E(kin)=28.151 temperature=2.309 | | Etotal =114.331 grad(E)=0.392 E(BOND)=23.485 E(ANGL)=24.187 | | E(DIHE)=7.147 E(IMPR)=14.715 E(VDW )=43.909 E(ELEC)=113.218 | | E(HARM)=0.000 E(CDIH)=1.365 E(NCS )=0.000 E(NOE )=6.497 | | 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 493832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494500 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8721.061 E(kin)=3065.490 temperature=251.447 | | Etotal =-11786.550 grad(E)=23.950 E(BOND)=1167.922 E(ANGL)=780.579 | | E(DIHE)=1497.798 E(IMPR)=181.443 E(VDW )=1060.120 E(ELEC)=-16530.764 | | E(HARM)=0.000 E(CDIH)=1.604 E(NCS )=0.000 E(NOE )=54.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8655.542 E(kin)=3060.289 temperature=251.020 | | Etotal =-11715.831 grad(E)=24.037 E(BOND)=1185.975 E(ANGL)=798.003 | | E(DIHE)=1497.557 E(IMPR)=171.211 E(VDW )=1110.486 E(ELEC)=-16539.202 | | E(HARM)=0.000 E(CDIH)=3.072 E(NCS )=0.000 E(NOE )=57.066 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.080 E(kin)=18.346 temperature=1.505 | | Etotal =39.010 grad(E)=0.125 E(BOND)=14.377 E(ANGL)=17.596 | | E(DIHE)=4.258 E(IMPR)=5.251 E(VDW )=22.178 E(ELEC)=21.694 | | E(HARM)=0.000 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=3.995 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8557.534 E(kin)=3064.892 temperature=251.398 | | Etotal =-11622.426 grad(E)=24.222 E(BOND)=1189.863 E(ANGL)=806.287 | | E(DIHE)=1497.484 E(IMPR)=177.238 E(VDW )=1105.162 E(ELEC)=-16458.288 | | E(HARM)=0.000 E(CDIH)=2.537 E(NCS )=0.000 E(NOE )=57.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=127.753 E(kin)=26.183 temperature=2.148 | | Etotal =114.422 grad(E)=0.361 E(BOND)=21.688 E(ANGL)=23.217 | | E(DIHE)=6.545 E(IMPR)=13.468 E(VDW )=39.729 E(ELEC)=109.151 | | E(HARM)=0.000 E(CDIH)=1.411 E(NCS )=0.000 E(NOE )=5.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.51938 -10.87917 -4.22733 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 4090 SELRPN: 532 atoms have been selected out of 4090 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 4090 SELRPN: 532 atoms have been selected out of 4090 SELRPN: 532 atoms have been selected out of 4090 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 6 atoms have been selected out of 4090 SELRPN: 6 atoms have been selected out of 4090 SELRPN: 6 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 SELRPN: 1 atoms have been selected out of 4090 SELRPN: 1 atoms have been selected out of 4090 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 62 atoms have been selected out of 4090 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 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= 12270 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.51938 -10.87917 -4.22733 velocity [A/ps] : -0.00291 -0.00457 -0.01403 ang. mom. [amu A/ps] : 119453.05568-178161.20190 -24505.13895 kin. ener. [Kcal/mol] : 0.05530 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.51938 -10.87917 -4.22733 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)=-8983.544 E(kin)=2734.575 temperature=224.303 | | Etotal =-11718.119 grad(E)=24.434 E(BOND)=1153.767 E(ANGL)=805.034 | | E(DIHE)=1497.798 E(IMPR)=239.573 E(VDW )=1060.120 E(ELEC)=-16530.764 | | E(HARM)=0.000 E(CDIH)=1.604 E(NCS )=0.000 E(NOE )=54.748 | | 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 494977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495360 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9293.424 E(kin)=2748.757 temperature=225.467 | | Etotal =-12042.181 grad(E)=23.381 E(BOND)=1150.793 E(ANGL)=754.307 | | E(DIHE)=1496.324 E(IMPR)=167.170 E(VDW )=1190.145 E(ELEC)=-16858.451 | | E(HARM)=0.000 E(CDIH)=0.384 E(NCS )=0.000 E(NOE )=57.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9163.656 E(kin)=2780.965 temperature=228.108 | | Etotal =-11944.621 grad(E)=23.723 E(BOND)=1135.986 E(ANGL)=773.730 | | E(DIHE)=1495.401 E(IMPR)=171.843 E(VDW )=1099.062 E(ELEC)=-16676.760 | | E(HARM)=0.000 E(CDIH)=2.067 E(NCS )=0.000 E(NOE )=54.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=99.735 E(kin)=21.044 temperature=1.726 | | Etotal =89.726 grad(E)=0.277 E(BOND)=18.230 E(ANGL)=20.287 | | E(DIHE)=3.312 E(IMPR)=12.864 E(VDW )=37.978 E(ELEC)=99.266 | | E(HARM)=0.000 E(CDIH)=1.108 E(NCS )=0.000 E(NOE )=4.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 495985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497056 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9364.250 E(kin)=2757.740 temperature=226.203 | | Etotal =-12121.991 grad(E)=23.223 E(BOND)=1134.955 E(ANGL)=741.984 | | E(DIHE)=1494.520 E(IMPR)=166.189 E(VDW )=1217.969 E(ELEC)=-16933.827 | | E(HARM)=0.000 E(CDIH)=1.643 E(NCS )=0.000 E(NOE )=54.575 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9342.545 E(kin)=2752.113 temperature=225.742 | | Etotal =-12094.658 grad(E)=23.334 E(BOND)=1123.261 E(ANGL)=754.004 | | E(DIHE)=1495.981 E(IMPR)=160.904 E(VDW )=1219.815 E(ELEC)=-16905.775 | | E(HARM)=0.000 E(CDIH)=2.547 E(NCS )=0.000 E(NOE )=54.605 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.680 E(kin)=18.201 temperature=1.493 | | Etotal =25.418 grad(E)=0.164 E(BOND)=14.035 E(ANGL)=12.771 | | E(DIHE)=3.750 E(IMPR)=6.428 E(VDW )=14.223 E(ELEC)=18.647 | | E(HARM)=0.000 E(CDIH)=0.958 E(NCS )=0.000 E(NOE )=2.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9253.100 E(kin)=2766.539 temperature=226.925 | | Etotal =-12019.639 grad(E)=23.529 E(BOND)=1129.624 E(ANGL)=763.867 | | E(DIHE)=1495.691 E(IMPR)=166.373 E(VDW )=1159.439 E(ELEC)=-16791.267 | | E(HARM)=0.000 E(CDIH)=2.307 E(NCS )=0.000 E(NOE )=54.327 | | 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 100 steps ----------------------- | E(kin)+E(total)=115.232 E(kin)=24.396 temperature=2.001 | | Etotal =99.881 grad(E)=0.300 E(BOND)=17.468 E(ANGL)=19.611 | | E(DIHE)=3.550 E(IMPR)=11.546 E(VDW )=66.840 E(ELEC)=134.955 | | E(HARM)=0.000 E(CDIH)=1.063 E(NCS )=0.000 E(NOE )=3.642 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 497310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498237 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9455.960 E(kin)=2739.691 temperature=224.723 | | Etotal =-12195.651 grad(E)=23.136 E(BOND)=1135.577 E(ANGL)=728.899 | | E(DIHE)=1489.834 E(IMPR)=161.259 E(VDW )=1179.107 E(ELEC)=-16943.179 | | E(HARM)=0.000 E(CDIH)=3.074 E(NCS )=0.000 E(NOE )=49.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9403.784 E(kin)=2754.092 temperature=225.904 | | Etotal =-12157.876 grad(E)=23.163 E(BOND)=1120.118 E(ANGL)=732.565 | | E(DIHE)=1486.839 E(IMPR)=162.045 E(VDW )=1181.380 E(ELEC)=-16905.586 | | E(HARM)=0.000 E(CDIH)=1.741 E(NCS )=0.000 E(NOE )=63.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.748 E(kin)=17.888 temperature=1.467 | | Etotal =31.148 grad(E)=0.153 E(BOND)=17.180 E(ANGL)=11.236 | | E(DIHE)=3.874 E(IMPR)=6.725 E(VDW )=17.969 E(ELEC)=15.043 | | E(HARM)=0.000 E(CDIH)=1.137 E(NCS )=0.000 E(NOE )=5.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9303.328 E(kin)=2762.390 temperature=226.585 | | Etotal =-12065.718 grad(E)=23.407 E(BOND)=1126.455 E(ANGL)=753.433 | | E(DIHE)=1492.741 E(IMPR)=164.931 E(VDW )=1166.753 E(ELEC)=-16829.373 | | E(HARM)=0.000 E(CDIH)=2.118 E(NCS )=0.000 E(NOE )=57.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=118.684 E(kin)=23.192 temperature=1.902 | | Etotal =105.928 grad(E)=0.312 E(BOND)=17.941 E(ANGL)=22.720 | | E(DIHE)=5.551 E(IMPR)=10.398 E(VDW )=56.507 E(ELEC)=122.969 | | E(HARM)=0.000 E(CDIH)=1.120 E(NCS )=0.000 E(NOE )=5.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 498626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499294 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9506.340 E(kin)=2736.163 temperature=224.434 | | Etotal =-12242.503 grad(E)=22.907 E(BOND)=1104.130 E(ANGL)=702.853 | | E(DIHE)=1493.957 E(IMPR)=156.263 E(VDW )=1228.485 E(ELEC)=-16978.548 | | E(HARM)=0.000 E(CDIH)=1.861 E(NCS )=0.000 E(NOE )=48.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9475.490 E(kin)=2748.718 temperature=225.463 | | Etotal =-12224.208 grad(E)=23.015 E(BOND)=1111.201 E(ANGL)=726.069 | | E(DIHE)=1490.332 E(IMPR)=160.562 E(VDW )=1221.906 E(ELEC)=-16993.018 | | E(HARM)=0.000 E(CDIH)=2.141 E(NCS )=0.000 E(NOE )=56.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.745 E(kin)=19.417 temperature=1.593 | | Etotal =26.374 grad(E)=0.140 E(BOND)=20.300 E(ANGL)=16.140 | | E(DIHE)=5.918 E(IMPR)=6.624 E(VDW )=15.104 E(ELEC)=30.287 | | E(HARM)=0.000 E(CDIH)=0.858 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9346.369 E(kin)=2758.972 temperature=226.304 | | Etotal =-12105.341 grad(E)=23.309 E(BOND)=1122.641 E(ANGL)=746.592 | | E(DIHE)=1492.138 E(IMPR)=163.839 E(VDW )=1180.541 E(ELEC)=-16870.285 | | E(HARM)=0.000 E(CDIH)=2.124 E(NCS )=0.000 E(NOE )=57.069 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=127.317 E(kin)=23.080 temperature=1.893 | | Etotal =115.322 grad(E)=0.327 E(BOND)=19.700 E(ANGL)=24.345 | | E(DIHE)=5.741 E(IMPR)=9.779 E(VDW )=54.974 E(ELEC)=128.808 | | E(HARM)=0.000 E(CDIH)=1.061 E(NCS )=0.000 E(NOE )=6.122 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.51938 -10.87917 -4.22733 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 4090 SELRPN: 532 atoms have been selected out of 4090 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 4090 SELRPN: 532 atoms have been selected out of 4090 SELRPN: 532 atoms have been selected out of 4090 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 6 atoms have been selected out of 4090 SELRPN: 6 atoms have been selected out of 4090 SELRPN: 6 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 SELRPN: 1 atoms have been selected out of 4090 SELRPN: 1 atoms have been selected out of 4090 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 62 atoms have been selected out of 4090 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 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= 12270 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.51938 -10.87917 -4.22733 velocity [A/ps] : 0.01433 0.05897 0.03991 ang. mom. [amu A/ps] : -43275.04093-127419.81831 -47795.18645 kin. ener. [Kcal/mol] : 1.28927 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.51938 -10.87917 -4.22733 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)=-9824.297 E(kin)=2397.706 temperature=196.672 | | Etotal =-12222.004 grad(E)=22.999 E(BOND)=1091.250 E(ANGL)=725.129 | | E(DIHE)=1493.957 E(IMPR)=167.365 E(VDW )=1228.485 E(ELEC)=-16978.548 | | E(HARM)=0.000 E(CDIH)=1.861 E(NCS )=0.000 E(NOE )=48.498 | | 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 499725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498546 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10085.156 E(kin)=2440.682 temperature=200.197 | | Etotal =-12525.838 grad(E)=22.303 E(BOND)=1061.801 E(ANGL)=663.556 | | E(DIHE)=1477.110 E(IMPR)=158.450 E(VDW )=1190.838 E(ELEC)=-17151.162 | | E(HARM)=0.000 E(CDIH)=4.083 E(NCS )=0.000 E(NOE )=69.487 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9939.660 E(kin)=2471.027 temperature=202.686 | | Etotal =-12410.687 grad(E)=22.391 E(BOND)=1064.802 E(ANGL)=688.318 | | E(DIHE)=1488.736 E(IMPR)=158.298 E(VDW )=1216.941 E(ELEC)=-17090.736 | | E(HARM)=0.000 E(CDIH)=2.683 E(NCS )=0.000 E(NOE )=60.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=96.502 E(kin)=30.374 temperature=2.491 | | Etotal =103.196 grad(E)=0.291 E(BOND)=23.218 E(ANGL)=17.772 | | E(DIHE)=8.512 E(IMPR)=10.111 E(VDW )=11.004 E(ELEC)=85.793 | | E(HARM)=0.000 E(CDIH)=1.386 E(NCS )=0.000 E(NOE )=7.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 498481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498808 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10126.872 E(kin)=2426.731 temperature=199.052 | | Etotal =-12553.603 grad(E)=22.152 E(BOND)=1060.767 E(ANGL)=709.944 | | E(DIHE)=1481.317 E(IMPR)=152.146 E(VDW )=1265.444 E(ELEC)=-17272.237 | | E(HARM)=0.000 E(CDIH)=1.782 E(NCS )=0.000 E(NOE )=47.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10099.471 E(kin)=2442.946 temperature=200.382 | | Etotal =-12542.417 grad(E)=22.047 E(BOND)=1052.881 E(ANGL)=682.466 | | E(DIHE)=1479.403 E(IMPR)=148.257 E(VDW )=1202.638 E(ELEC)=-17172.935 | | E(HARM)=0.000 E(CDIH)=2.052 E(NCS )=0.000 E(NOE )=62.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.550 E(kin)=19.123 temperature=1.569 | | Etotal =22.708 grad(E)=0.151 E(BOND)=23.447 E(ANGL)=11.942 | | E(DIHE)=4.466 E(IMPR)=7.788 E(VDW )=49.296 E(ELEC)=68.721 | | E(HARM)=0.000 E(CDIH)=1.165 E(NCS )=0.000 E(NOE )=5.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10019.565 E(kin)=2456.986 temperature=201.534 | | Etotal =-12476.552 grad(E)=22.219 E(BOND)=1058.842 E(ANGL)=685.392 | | E(DIHE)=1484.070 E(IMPR)=153.277 E(VDW )=1209.790 E(ELEC)=-17131.835 | | E(HARM)=0.000 E(CDIH)=2.367 E(NCS )=0.000 E(NOE )=61.546 | | 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 100 steps ----------------------- | E(kin)+E(total)=105.452 E(kin)=29.005 temperature=2.379 | | Etotal =99.603 grad(E)=0.289 E(BOND)=24.082 E(ANGL)=15.420 | | E(DIHE)=8.245 E(IMPR)=10.327 E(VDW )=36.425 E(ELEC)=87.924 | | E(HARM)=0.000 E(CDIH)=1.319 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 498960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499306 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10127.016 E(kin)=2432.082 temperature=199.491 | | Etotal =-12559.098 grad(E)=22.105 E(BOND)=1041.297 E(ANGL)=697.896 | | E(DIHE)=1499.260 E(IMPR)=158.581 E(VDW )=1260.698 E(ELEC)=-17274.192 | | E(HARM)=0.000 E(CDIH)=2.024 E(NCS )=0.000 E(NOE )=55.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10119.836 E(kin)=2438.602 temperature=200.026 | | Etotal =-12558.439 grad(E)=21.991 E(BOND)=1048.542 E(ANGL)=692.057 | | E(DIHE)=1495.173 E(IMPR)=150.936 E(VDW )=1277.726 E(ELEC)=-17280.725 | | E(HARM)=0.000 E(CDIH)=2.268 E(NCS )=0.000 E(NOE )=55.585 | | 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)=12.245 E(kin)=15.707 temperature=1.288 | | Etotal =18.929 grad(E)=0.158 E(BOND)=20.224 E(ANGL)=12.618 | | E(DIHE)=6.086 E(IMPR)=8.812 E(VDW )=7.815 E(ELEC)=21.020 | | E(HARM)=0.000 E(CDIH)=0.948 E(NCS )=0.000 E(NOE )=5.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10052.989 E(kin)=2450.858 temperature=201.031 | | Etotal =-12503.847 grad(E)=22.143 E(BOND)=1055.409 E(ANGL)=687.613 | | E(DIHE)=1487.771 E(IMPR)=152.497 E(VDW )=1232.435 E(ELEC)=-17181.465 | | E(HARM)=0.000 E(CDIH)=2.334 E(NCS )=0.000 E(NOE )=59.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=98.477 E(kin)=26.799 temperature=2.198 | | Etotal =90.683 grad(E)=0.275 E(BOND)=23.378 E(ANGL)=14.882 | | E(DIHE)=9.223 E(IMPR)=9.910 E(VDW )=43.937 E(ELEC)=101.130 | | E(HARM)=0.000 E(CDIH)=1.209 E(NCS )=0.000 E(NOE )=6.823 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 499326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500119 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10178.843 E(kin)=2422.839 temperature=198.733 | | Etotal =-12601.682 grad(E)=22.056 E(BOND)=1043.619 E(ANGL)=686.363 | | E(DIHE)=1492.686 E(IMPR)=157.102 E(VDW )=1275.086 E(ELEC)=-17315.873 | | E(HARM)=0.000 E(CDIH)=1.854 E(NCS )=0.000 E(NOE )=57.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10158.898 E(kin)=2444.774 temperature=200.532 | | Etotal =-12603.672 grad(E)=21.867 E(BOND)=1049.176 E(ANGL)=678.435 | | E(DIHE)=1497.809 E(IMPR)=154.770 E(VDW )=1288.375 E(ELEC)=-17335.832 | | E(HARM)=0.000 E(CDIH)=1.801 E(NCS )=0.000 E(NOE )=61.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.814 E(kin)=15.259 temperature=1.252 | | Etotal =23.923 grad(E)=0.214 E(BOND)=25.293 E(ANGL)=16.270 | | E(DIHE)=3.471 E(IMPR)=8.225 E(VDW )=20.506 E(ELEC)=44.748 | | E(HARM)=0.000 E(CDIH)=1.011 E(NCS )=0.000 E(NOE )=8.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10079.466 E(kin)=2449.337 temperature=200.907 | | Etotal =-12528.804 grad(E)=22.074 E(BOND)=1053.850 E(ANGL)=685.319 | | E(DIHE)=1490.280 E(IMPR)=153.065 E(VDW )=1246.420 E(ELEC)=-17220.057 | | E(HARM)=0.000 E(CDIH)=2.201 E(NCS )=0.000 E(NOE )=60.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=97.389 E(kin)=24.572 temperature=2.016 | | Etotal =90.438 grad(E)=0.287 E(BOND)=24.023 E(ANGL)=15.750 | | E(DIHE)=9.257 E(IMPR)=9.567 E(VDW )=46.257 E(ELEC)=112.424 | | E(HARM)=0.000 E(CDIH)=1.185 E(NCS )=0.000 E(NOE )=7.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.51938 -10.87917 -4.22733 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 4090 SELRPN: 532 atoms have been selected out of 4090 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 4090 SELRPN: 532 atoms have been selected out of 4090 SELRPN: 532 atoms have been selected out of 4090 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 6 atoms have been selected out of 4090 SELRPN: 6 atoms have been selected out of 4090 SELRPN: 6 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 SELRPN: 1 atoms have been selected out of 4090 SELRPN: 1 atoms have been selected out of 4090 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 62 atoms have been selected out of 4090 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 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= 12270 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.51938 -10.87917 -4.22733 velocity [A/ps] : 0.01407 0.00952 -0.04635 ang. mom. [amu A/ps] : -80831.15665 63758.72378 156665.89174 kin. ener. [Kcal/mol] : 0.59555 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.51938 -10.87917 -4.22733 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)=-10463.457 E(kin)=2121.848 temperature=174.044 | | Etotal =-12585.305 grad(E)=22.111 E(BOND)=1031.367 E(ANGL)=709.975 | | E(DIHE)=1492.686 E(IMPR)=162.118 E(VDW )=1275.086 E(ELEC)=-17315.873 | | E(HARM)=0.000 E(CDIH)=1.854 E(NCS )=0.000 E(NOE )=57.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 500273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500407 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10767.974 E(kin)=2165.608 temperature=177.634 | | Etotal =-12933.582 grad(E)=20.571 E(BOND)=963.033 E(ANGL)=628.389 | | E(DIHE)=1489.320 E(IMPR)=159.800 E(VDW )=1284.770 E(ELEC)=-17518.260 | | E(HARM)=0.000 E(CDIH)=1.993 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)=-10646.290 E(kin)=2170.851 temperature=178.064 | | Etotal =-12817.141 grad(E)=21.164 E(BOND)=995.265 E(ANGL)=645.071 | | E(DIHE)=1492.455 E(IMPR)=148.917 E(VDW )=1259.067 E(ELEC)=-17416.818 | | E(HARM)=0.000 E(CDIH)=1.998 E(NCS )=0.000 E(NOE )=56.905 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.127 E(kin)=22.256 temperature=1.826 | | Etotal =85.437 grad(E)=0.277 E(BOND)=20.968 E(ANGL)=16.855 | | E(DIHE)=2.037 E(IMPR)=7.000 E(VDW )=13.159 E(ELEC)=68.945 | | E(HARM)=0.000 E(CDIH)=1.042 E(NCS )=0.000 E(NOE )=3.551 | | 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 500573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501505 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10849.288 E(kin)=2148.290 temperature=176.213 | | Etotal =-12997.578 grad(E)=20.557 E(BOND)=978.235 E(ANGL)=631.493 | | E(DIHE)=1485.499 E(IMPR)=138.100 E(VDW )=1309.918 E(ELEC)=-17603.483 | | E(HARM)=0.000 E(CDIH)=1.388 E(NCS )=0.000 E(NOE )=61.273 | | 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)=-10809.272 E(kin)=2143.374 temperature=175.810 | | Etotal =-12952.645 grad(E)=20.771 E(BOND)=983.585 E(ANGL)=624.379 | | E(DIHE)=1491.054 E(IMPR)=145.812 E(VDW )=1304.392 E(ELEC)=-17562.430 | | E(HARM)=0.000 E(CDIH)=1.685 E(NCS )=0.000 E(NOE )=58.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.714 E(kin)=11.607 temperature=0.952 | | Etotal =25.355 grad(E)=0.164 E(BOND)=15.273 E(ANGL)=12.798 | | E(DIHE)=3.960 E(IMPR)=8.150 E(VDW )=8.289 E(ELEC)=28.170 | | E(HARM)=0.000 E(CDIH)=1.256 E(NCS )=0.000 E(NOE )=4.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10727.781 E(kin)=2157.112 temperature=176.937 | | Etotal =-12884.893 grad(E)=20.968 E(BOND)=989.425 E(ANGL)=634.725 | | E(DIHE)=1491.755 E(IMPR)=147.364 E(VDW )=1281.729 E(ELEC)=-17489.624 | | E(HARM)=0.000 E(CDIH)=1.841 E(NCS )=0.000 E(NOE )=57.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=107.775 E(kin)=22.445 temperature=1.841 | | Etotal =92.528 grad(E)=0.301 E(BOND)=19.250 E(ANGL)=18.193 | | E(DIHE)=3.226 E(IMPR)=7.754 E(VDW )=25.190 E(ELEC)=89.857 | | E(HARM)=0.000 E(CDIH)=1.165 E(NCS )=0.000 E(NOE )=4.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 501922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502708 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10893.288 E(kin)=2152.572 temperature=176.565 | | Etotal =-13045.860 grad(E)=20.604 E(BOND)=979.140 E(ANGL)=602.457 | | E(DIHE)=1494.309 E(IMPR)=130.393 E(VDW )=1274.793 E(ELEC)=-17580.525 | | E(HARM)=0.000 E(CDIH)=1.338 E(NCS )=0.000 E(NOE )=52.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10872.494 E(kin)=2139.327 temperature=175.478 | | Etotal =-13011.821 grad(E)=20.614 E(BOND)=985.899 E(ANGL)=617.624 | | E(DIHE)=1488.080 E(IMPR)=147.194 E(VDW )=1293.677 E(ELEC)=-17603.600 | | E(HARM)=0.000 E(CDIH)=2.149 E(NCS )=0.000 E(NOE )=57.157 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.301 E(kin)=15.032 temperature=1.233 | | Etotal =17.841 grad(E)=0.177 E(BOND)=11.637 E(ANGL)=14.863 | | E(DIHE)=4.506 E(IMPR)=9.422 E(VDW )=26.554 E(ELEC)=25.167 | | E(HARM)=0.000 E(CDIH)=0.985 E(NCS )=0.000 E(NOE )=2.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10776.019 E(kin)=2151.184 temperature=176.451 | | Etotal =-12927.203 grad(E)=20.850 E(BOND)=988.250 E(ANGL)=629.024 | | E(DIHE)=1490.530 E(IMPR)=147.307 E(VDW )=1285.712 E(ELEC)=-17527.616 | | E(HARM)=0.000 E(CDIH)=1.944 E(NCS )=0.000 E(NOE )=57.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.503 E(kin)=21.942 temperature=1.800 | | Etotal =96.922 grad(E)=0.314 E(BOND)=17.174 E(ANGL)=18.955 | | E(DIHE)=4.087 E(IMPR)=8.347 E(VDW )=26.264 E(ELEC)=92.091 | | E(HARM)=0.000 E(CDIH)=1.117 E(NCS )=0.000 E(NOE )=3.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 503686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505830 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10900.975 E(kin)=2103.813 temperature=172.565 | | Etotal =-13004.787 grad(E)=20.703 E(BOND)=975.561 E(ANGL)=604.883 | | E(DIHE)=1496.136 E(IMPR)=130.386 E(VDW )=1289.422 E(ELEC)=-17560.988 | | E(HARM)=0.000 E(CDIH)=2.797 E(NCS )=0.000 E(NOE )=57.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10899.016 E(kin)=2133.112 temperature=174.968 | | Etotal =-13032.128 grad(E)=20.543 E(BOND)=976.447 E(ANGL)=605.565 | | E(DIHE)=1494.626 E(IMPR)=140.560 E(VDW )=1280.973 E(ELEC)=-17589.706 | | E(HARM)=0.000 E(CDIH)=2.234 E(NCS )=0.000 E(NOE )=57.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.900 E(kin)=11.403 temperature=0.935 | | Etotal =12.440 grad(E)=0.156 E(BOND)=15.093 E(ANGL)=13.848 | | E(DIHE)=2.434 E(IMPR)=6.197 E(VDW )=13.529 E(ELEC)=18.524 | | E(HARM)=0.000 E(CDIH)=1.150 E(NCS )=0.000 E(NOE )=3.766 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10806.768 E(kin)=2146.666 temperature=176.080 | | Etotal =-12953.434 grad(E)=20.773 E(BOND)=985.299 E(ANGL)=623.160 | | E(DIHE)=1491.554 E(IMPR)=145.621 E(VDW )=1284.527 E(ELEC)=-17543.138 | | E(HARM)=0.000 E(CDIH)=2.016 E(NCS )=0.000 E(NOE )=57.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=110.317 E(kin)=21.327 temperature=1.749 | | Etotal =95.647 grad(E)=0.312 E(BOND)=17.444 E(ANGL)=20.508 | | E(DIHE)=4.142 E(IMPR)=8.390 E(VDW )=23.818 E(ELEC)=84.671 | | E(HARM)=0.000 E(CDIH)=1.133 E(NCS )=0.000 E(NOE )=3.788 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.51938 -10.87917 -4.22733 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 4090 SELRPN: 532 atoms have been selected out of 4090 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 4090 SELRPN: 532 atoms have been selected out of 4090 SELRPN: 532 atoms have been selected out of 4090 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 6 atoms have been selected out of 4090 SELRPN: 6 atoms have been selected out of 4090 SELRPN: 6 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 SELRPN: 1 atoms have been selected out of 4090 SELRPN: 1 atoms have been selected out of 4090 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 62 atoms have been selected out of 4090 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 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= 12270 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.51938 -10.87917 -4.22733 velocity [A/ps] : 0.01273 0.00046 -0.00085 ang. mom. [amu A/ps] : -55146.60344 78211.56974 83859.89490 kin. ener. [Kcal/mol] : 0.03981 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.51938 -10.87917 -4.22733 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)=-11145.945 E(kin)=1841.524 temperature=151.051 | | Etotal =-12987.469 grad(E)=20.801 E(BOND)=969.058 E(ANGL)=625.848 | | E(DIHE)=1496.136 E(IMPR)=133.242 E(VDW )=1289.422 E(ELEC)=-17560.988 | | E(HARM)=0.000 E(CDIH)=2.797 E(NCS )=0.000 E(NOE )=57.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 506034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506098 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11540.416 E(kin)=1838.801 temperature=150.828 | | Etotal =-13379.217 grad(E)=19.161 E(BOND)=920.824 E(ANGL)=547.472 | | E(DIHE)=1487.331 E(IMPR)=127.933 E(VDW )=1301.834 E(ELEC)=-17821.876 | | E(HARM)=0.000 E(CDIH)=5.063 E(NCS )=0.000 E(NOE )=52.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11386.830 E(kin)=1876.542 temperature=153.923 | | Etotal =-13263.373 grad(E)=19.541 E(BOND)=934.780 E(ANGL)=566.246 | | E(DIHE)=1490.512 E(IMPR)=133.001 E(VDW )=1289.916 E(ELEC)=-17734.229 | | E(HARM)=0.000 E(CDIH)=2.014 E(NCS )=0.000 E(NOE )=54.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.426 E(kin)=24.963 temperature=2.048 | | Etotal =104.142 grad(E)=0.398 E(BOND)=18.710 E(ANGL)=22.763 | | E(DIHE)=3.355 E(IMPR)=4.414 E(VDW )=8.608 E(ELEC)=74.329 | | E(HARM)=0.000 E(CDIH)=0.967 E(NCS )=0.000 E(NOE )=2.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 506284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506728 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11546.571 E(kin)=1829.948 temperature=150.101 | | Etotal =-13376.520 grad(E)=19.058 E(BOND)=933.962 E(ANGL)=544.291 | | E(DIHE)=1474.392 E(IMPR)=140.951 E(VDW )=1403.915 E(ELEC)=-17936.600 | | E(HARM)=0.000 E(CDIH)=1.501 E(NCS )=0.000 E(NOE )=61.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11551.725 E(kin)=1829.145 temperature=150.035 | | Etotal =-13380.869 grad(E)=19.108 E(BOND)=925.420 E(ANGL)=554.351 | | E(DIHE)=1477.826 E(IMPR)=131.474 E(VDW )=1363.121 E(ELEC)=-17890.517 | | E(HARM)=0.000 E(CDIH)=1.856 E(NCS )=0.000 E(NOE )=55.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.910 E(kin)=10.125 temperature=0.831 | | Etotal =11.184 grad(E)=0.156 E(BOND)=11.956 E(ANGL)=17.387 | | E(DIHE)=2.955 E(IMPR)=5.000 E(VDW )=46.563 E(ELEC)=46.982 | | E(HARM)=0.000 E(CDIH)=0.905 E(NCS )=0.000 E(NOE )=3.574 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11469.278 E(kin)=1852.843 temperature=151.979 | | Etotal =-13322.121 grad(E)=19.324 E(BOND)=930.100 E(ANGL)=560.299 | | E(DIHE)=1484.169 E(IMPR)=132.237 E(VDW )=1326.518 E(ELEC)=-17812.373 | | E(HARM)=0.000 E(CDIH)=1.935 E(NCS )=0.000 E(NOE )=54.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.110 E(kin)=30.405 temperature=2.494 | | Etotal =94.534 grad(E)=0.372 E(BOND)=16.383 E(ANGL)=21.109 | | E(DIHE)=7.087 E(IMPR)=4.778 E(VDW )=49.607 E(ELEC)=99.862 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=3.302 | | 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 507200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508643 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11585.768 E(kin)=1842.012 temperature=151.091 | | Etotal =-13427.780 grad(E)=18.795 E(BOND)=925.276 E(ANGL)=546.160 | | E(DIHE)=1487.466 E(IMPR)=132.226 E(VDW )=1362.653 E(ELEC)=-17941.156 | | E(HARM)=0.000 E(CDIH)=2.400 E(NCS )=0.000 E(NOE )=57.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11577.752 E(kin)=1833.453 temperature=150.389 | | Etotal =-13411.204 grad(E)=19.061 E(BOND)=915.783 E(ANGL)=544.215 | | E(DIHE)=1482.287 E(IMPR)=135.642 E(VDW )=1381.490 E(ELEC)=-17930.686 | | E(HARM)=0.000 E(CDIH)=1.662 E(NCS )=0.000 E(NOE )=58.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.924 E(kin)=13.541 temperature=1.111 | | Etotal =21.210 grad(E)=0.231 E(BOND)=15.027 E(ANGL)=12.996 | | E(DIHE)=3.953 E(IMPR)=6.420 E(VDW )=9.611 E(ELEC)=23.059 | | E(HARM)=0.000 E(CDIH)=0.884 E(NCS )=0.000 E(NOE )=6.144 | | E(COUP)=0.000 E(CARB)=0.000 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)=-11505.436 E(kin)=1846.380 temperature=151.449 | | Etotal =-13351.816 grad(E)=19.237 E(BOND)=925.328 E(ANGL)=554.937 | | E(DIHE)=1483.542 E(IMPR)=133.372 E(VDW )=1344.842 E(ELEC)=-17851.811 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=56.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=110.477 E(kin)=27.586 temperature=2.263 | | Etotal =88.720 grad(E)=0.354 E(BOND)=17.314 E(ANGL)=20.270 | | E(DIHE)=6.284 E(IMPR)=5.615 E(VDW )=48.403 E(ELEC)=99.681 | | E(HARM)=0.000 E(CDIH)=0.931 E(NCS )=0.000 E(NOE )=4.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 509505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510541 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11608.545 E(kin)=1825.409 temperature=149.729 | | Etotal =-13433.953 grad(E)=19.083 E(BOND)=925.045 E(ANGL)=565.320 | | E(DIHE)=1479.478 E(IMPR)=132.761 E(VDW )=1417.388 E(ELEC)=-18007.854 | | E(HARM)=0.000 E(CDIH)=2.148 E(NCS )=0.000 E(NOE )=51.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11593.160 E(kin)=1831.641 temperature=150.240 | | Etotal =-13424.801 grad(E)=19.006 E(BOND)=914.165 E(ANGL)=551.912 | | E(DIHE)=1482.089 E(IMPR)=127.478 E(VDW )=1374.444 E(ELEC)=-17931.204 | | E(HARM)=0.000 E(CDIH)=2.785 E(NCS )=0.000 E(NOE )=53.529 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.527 E(kin)=13.481 temperature=1.106 | | Etotal =16.358 grad(E)=0.194 E(BOND)=13.508 E(ANGL)=10.754 | | E(DIHE)=2.629 E(IMPR)=5.810 E(VDW )=16.812 E(ELEC)=26.814 | | E(HARM)=0.000 E(CDIH)=0.944 E(NCS )=0.000 E(NOE )=2.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11527.367 E(kin)=1842.695 temperature=151.147 | | Etotal =-13370.062 grad(E)=19.179 E(BOND)=922.537 E(ANGL)=554.181 | | E(DIHE)=1483.178 E(IMPR)=131.899 E(VDW )=1352.243 E(ELEC)=-17871.659 | | E(HARM)=0.000 E(CDIH)=2.079 E(NCS )=0.000 E(NOE )=55.480 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=103.051 E(kin)=25.630 temperature=2.102 | | Etotal =83.481 grad(E)=0.337 E(BOND)=17.141 E(ANGL)=18.406 | | E(DIHE)=5.634 E(IMPR)=6.213 E(VDW )=44.633 E(ELEC)=93.882 | | E(HARM)=0.000 E(CDIH)=1.019 E(NCS )=0.000 E(NOE )=4.394 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.51938 -10.87917 -4.22733 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 4090 SELRPN: 532 atoms have been selected out of 4090 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 4090 SELRPN: 532 atoms have been selected out of 4090 SELRPN: 532 atoms have been selected out of 4090 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 6 atoms have been selected out of 4090 SELRPN: 6 atoms have been selected out of 4090 SELRPN: 6 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 SELRPN: 1 atoms have been selected out of 4090 SELRPN: 1 atoms have been selected out of 4090 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 62 atoms have been selected out of 4090 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 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= 12270 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.51938 -10.87917 -4.22733 velocity [A/ps] : 0.01080 -0.02945 0.01672 ang. mom. [amu A/ps] : 40988.60522 175314.80169 -8358.88754 kin. ener. [Kcal/mol] : 0.30873 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.51938 -10.87917 -4.22733 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)=-11877.439 E(kin)=1532.960 temperature=125.741 | | Etotal =-13410.399 grad(E)=19.230 E(BOND)=925.045 E(ANGL)=586.048 | | E(DIHE)=1479.478 E(IMPR)=135.587 E(VDW )=1417.388 E(ELEC)=-18007.854 | | E(HARM)=0.000 E(CDIH)=2.148 E(NCS )=0.000 E(NOE )=51.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 511150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511105 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12217.246 E(kin)=1542.739 temperature=126.543 | | Etotal =-13759.985 grad(E)=17.837 E(BOND)=866.073 E(ANGL)=490.691 | | E(DIHE)=1478.912 E(IMPR)=138.899 E(VDW )=1426.522 E(ELEC)=-18217.269 | | E(HARM)=0.000 E(CDIH)=3.865 E(NCS )=0.000 E(NOE )=52.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12086.816 E(kin)=1565.597 temperature=128.418 | | Etotal =-13652.413 grad(E)=18.041 E(BOND)=871.208 E(ANGL)=517.383 | | E(DIHE)=1479.563 E(IMPR)=126.923 E(VDW )=1388.777 E(ELEC)=-18093.026 | | E(HARM)=0.000 E(CDIH)=2.254 E(NCS )=0.000 E(NOE )=54.506 | | 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 50 steps ----------------------- | E(kin)+E(total)=101.178 E(kin)=22.631 temperature=1.856 | | Etotal =85.548 grad(E)=0.324 E(BOND)=24.903 E(ANGL)=20.602 | | E(DIHE)=1.789 E(IMPR)=6.789 E(VDW )=16.781 E(ELEC)=62.073 | | E(HARM)=0.000 E(CDIH)=0.817 E(NCS )=0.000 E(NOE )=3.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 511598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512173 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12256.775 E(kin)=1519.382 temperature=124.627 | | Etotal =-13776.157 grad(E)=17.427 E(BOND)=881.276 E(ANGL)=479.259 | | E(DIHE)=1483.576 E(IMPR)=130.252 E(VDW )=1461.012 E(ELEC)=-18266.465 | | E(HARM)=0.000 E(CDIH)=2.764 E(NCS )=0.000 E(NOE )=52.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12245.098 E(kin)=1527.580 temperature=125.300 | | Etotal =-13772.679 grad(E)=17.575 E(BOND)=857.140 E(ANGL)=491.165 | | E(DIHE)=1483.741 E(IMPR)=127.258 E(VDW )=1453.739 E(ELEC)=-18243.477 | | E(HARM)=0.000 E(CDIH)=1.804 E(NCS )=0.000 E(NOE )=55.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.502 E(kin)=13.178 temperature=1.081 | | Etotal =15.894 grad(E)=0.180 E(BOND)=24.079 E(ANGL)=8.382 | | E(DIHE)=2.867 E(IMPR)=4.230 E(VDW )=12.270 E(ELEC)=23.481 | | E(HARM)=0.000 E(CDIH)=0.890 E(NCS )=0.000 E(NOE )=5.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12165.957 E(kin)=1546.588 temperature=126.859 | | Etotal =-13712.546 grad(E)=17.808 E(BOND)=864.174 E(ANGL)=504.274 | | E(DIHE)=1481.652 E(IMPR)=127.090 E(VDW )=1421.258 E(ELEC)=-18168.252 | | E(HARM)=0.000 E(CDIH)=2.029 E(NCS )=0.000 E(NOE )=55.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=107.051 E(kin)=26.537 temperature=2.177 | | Etotal =86.032 grad(E)=0.351 E(BOND)=25.485 E(ANGL)=20.474 | | E(DIHE)=3.174 E(IMPR)=5.659 E(VDW )=35.652 E(ELEC)=88.663 | | E(HARM)=0.000 E(CDIH)=0.883 E(NCS )=0.000 E(NOE )=4.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 512846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513493 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12272.078 E(kin)=1545.028 temperature=126.731 | | Etotal =-13817.105 grad(E)=17.599 E(BOND)=863.624 E(ANGL)=477.202 | | E(DIHE)=1485.328 E(IMPR)=127.603 E(VDW )=1456.861 E(ELEC)=-18280.716 | | E(HARM)=0.000 E(CDIH)=3.894 E(NCS )=0.000 E(NOE )=49.098 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12274.138 E(kin)=1526.913 temperature=125.245 | | Etotal =-13801.050 grad(E)=17.520 E(BOND)=857.717 E(ANGL)=490.256 | | E(DIHE)=1483.586 E(IMPR)=127.586 E(VDW )=1457.225 E(ELEC)=-18275.235 | | E(HARM)=0.000 E(CDIH)=2.682 E(NCS )=0.000 E(NOE )=55.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.437 E(kin)=14.476 temperature=1.187 | | Etotal =17.362 grad(E)=0.191 E(BOND)=21.333 E(ANGL)=10.892 | | E(DIHE)=3.139 E(IMPR)=3.958 E(VDW )=10.568 E(ELEC)=24.822 | | E(HARM)=0.000 E(CDIH)=1.115 E(NCS )=0.000 E(NOE )=4.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12202.017 E(kin)=1540.030 temperature=126.321 | | Etotal =-13742.047 grad(E)=17.712 E(BOND)=862.022 E(ANGL)=499.601 | | E(DIHE)=1482.297 E(IMPR)=127.256 E(VDW )=1433.247 E(ELEC)=-18203.913 | | E(HARM)=0.000 E(CDIH)=2.246 E(NCS )=0.000 E(NOE )=55.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=101.493 E(kin)=25.007 temperature=2.051 | | Etotal =82.313 grad(E)=0.335 E(BOND)=24.371 E(ANGL)=19.044 | | E(DIHE)=3.291 E(IMPR)=5.160 E(VDW )=34.236 E(ELEC)=89.384 | | E(HARM)=0.000 E(CDIH)=1.015 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 | ------------------------------------------------------------------------------- NBONDS: found 514518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515412 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12283.366 E(kin)=1503.946 temperature=123.361 | | Etotal =-13787.312 grad(E)=17.679 E(BOND)=884.134 E(ANGL)=501.349 | | E(DIHE)=1487.113 E(IMPR)=122.008 E(VDW )=1525.246 E(ELEC)=-18360.281 | | E(HARM)=0.000 E(CDIH)=1.259 E(NCS )=0.000 E(NOE )=51.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12281.436 E(kin)=1524.453 temperature=125.043 | | Etotal =-13805.889 grad(E)=17.503 E(BOND)=854.389 E(ANGL)=485.423 | | E(DIHE)=1486.020 E(IMPR)=123.443 E(VDW )=1472.280 E(ELEC)=-18282.666 | | E(HARM)=0.000 E(CDIH)=2.234 E(NCS )=0.000 E(NOE )=52.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.383 E(kin)=12.813 temperature=1.051 | | Etotal =13.540 grad(E)=0.194 E(BOND)=20.332 E(ANGL)=12.053 | | E(DIHE)=3.347 E(IMPR)=3.886 E(VDW )=29.147 E(ELEC)=36.801 | | E(HARM)=0.000 E(CDIH)=0.804 E(NCS )=0.000 E(NOE )=5.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12221.872 E(kin)=1536.136 temperature=126.001 | | Etotal =-13758.008 grad(E)=17.660 E(BOND)=860.113 E(ANGL)=496.057 | | E(DIHE)=1483.228 E(IMPR)=126.303 E(VDW )=1443.005 E(ELEC)=-18223.601 | | E(HARM)=0.000 E(CDIH)=2.243 E(NCS )=0.000 E(NOE )=54.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=94.437 E(kin)=23.570 temperature=1.933 | | Etotal =76.757 grad(E)=0.319 E(BOND)=23.659 E(ANGL)=18.601 | | E(DIHE)=3.677 E(IMPR)=5.145 E(VDW )=37.110 E(ELEC)=86.565 | | E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=4.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.51938 -10.87917 -4.22733 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 4090 SELRPN: 532 atoms have been selected out of 4090 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 4090 SELRPN: 532 atoms have been selected out of 4090 SELRPN: 532 atoms have been selected out of 4090 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 6 atoms have been selected out of 4090 SELRPN: 6 atoms have been selected out of 4090 SELRPN: 6 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 SELRPN: 1 atoms have been selected out of 4090 SELRPN: 1 atoms have been selected out of 4090 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 62 atoms have been selected out of 4090 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 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= 12270 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.51938 -10.87917 -4.22733 velocity [A/ps] : 0.00977 -0.00159 0.01576 ang. mom. [amu A/ps] : 46531.94233 61228.19320 88024.90852 kin. ener. [Kcal/mol] : 0.08464 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.51938 -10.87917 -4.22733 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)=-12564.202 E(kin)=1207.307 temperature=99.029 | | Etotal =-13771.509 grad(E)=17.791 E(BOND)=884.134 E(ANGL)=517.152 | | E(DIHE)=1487.113 E(IMPR)=122.008 E(VDW )=1525.246 E(ELEC)=-18360.281 | | E(HARM)=0.000 E(CDIH)=1.259 E(NCS )=0.000 E(NOE )=51.860 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 515584 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12885.253 E(kin)=1238.738 temperature=101.607 | | Etotal =-14123.991 grad(E)=15.941 E(BOND)=807.142 E(ANGL)=433.237 | | E(DIHE)=1483.140 E(IMPR)=118.801 E(VDW )=1510.434 E(ELEC)=-18529.246 | | E(HARM)=0.000 E(CDIH)=3.331 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12760.283 E(kin)=1258.671 temperature=103.242 | | Etotal =-14018.953 grad(E)=16.384 E(BOND)=811.280 E(ANGL)=455.200 | | E(DIHE)=1487.013 E(IMPR)=114.053 E(VDW )=1483.628 E(ELEC)=-18424.190 | | E(HARM)=0.000 E(CDIH)=2.382 E(NCS )=0.000 E(NOE )=51.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=101.138 E(kin)=22.394 temperature=1.837 | | Etotal =87.656 grad(E)=0.429 E(BOND)=24.161 E(ANGL)=17.917 | | E(DIHE)=3.107 E(IMPR)=5.599 E(VDW )=20.395 E(ELEC)=55.699 | | E(HARM)=0.000 E(CDIH)=0.657 E(NCS )=0.000 E(NOE )=2.476 | | 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 515641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515889 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12944.541 E(kin)=1233.317 temperature=101.163 | | Etotal =-14177.858 grad(E)=15.416 E(BOND)=812.664 E(ANGL)=427.361 | | E(DIHE)=1478.680 E(IMPR)=107.991 E(VDW )=1528.779 E(ELEC)=-18590.768 | | E(HARM)=0.000 E(CDIH)=1.217 E(NCS )=0.000 E(NOE )=56.218 | | 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)=-12925.821 E(kin)=1225.782 temperature=100.545 | | Etotal =-14151.603 grad(E)=15.856 E(BOND)=800.279 E(ANGL)=443.112 | | E(DIHE)=1482.317 E(IMPR)=112.704 E(VDW )=1532.728 E(ELEC)=-18582.107 | | E(HARM)=0.000 E(CDIH)=1.914 E(NCS )=0.000 E(NOE )=57.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.253 E(kin)=12.032 temperature=0.987 | | Etotal =21.484 grad(E)=0.254 E(BOND)=21.298 E(ANGL)=12.281 | | E(DIHE)=3.826 E(IMPR)=3.784 E(VDW )=8.671 E(ELEC)=33.049 | | E(HARM)=0.000 E(CDIH)=0.840 E(NCS )=0.000 E(NOE )=5.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12843.052 E(kin)=1242.227 temperature=101.894 | | Etotal =-14085.278 grad(E)=16.120 E(BOND)=805.779 E(ANGL)=449.156 | | E(DIHE)=1484.665 E(IMPR)=113.378 E(VDW )=1508.178 E(ELEC)=-18503.148 | | E(HARM)=0.000 E(CDIH)=2.148 E(NCS )=0.000 E(NOE )=54.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=110.413 E(kin)=24.363 temperature=1.998 | | Etotal =92.041 grad(E)=0.440 E(BOND)=23.429 E(ANGL)=16.506 | | E(DIHE)=4.202 E(IMPR)=4.826 E(VDW )=29.125 E(ELEC)=91.279 | | E(HARM)=0.000 E(CDIH)=0.789 E(NCS )=0.000 E(NOE )=5.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 516386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516801 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12949.790 E(kin)=1221.415 temperature=100.186 | | Etotal =-14171.205 grad(E)=15.711 E(BOND)=821.551 E(ANGL)=436.744 | | E(DIHE)=1482.071 E(IMPR)=119.291 E(VDW )=1512.217 E(ELEC)=-18596.081 | | E(HARM)=0.000 E(CDIH)=0.877 E(NCS )=0.000 E(NOE )=52.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12954.398 E(kin)=1219.812 temperature=100.055 | | Etotal =-14174.210 grad(E)=15.771 E(BOND)=795.246 E(ANGL)=442.117 | | E(DIHE)=1479.644 E(IMPR)=116.717 E(VDW )=1546.836 E(ELEC)=-18611.166 | | E(HARM)=0.000 E(CDIH)=2.096 E(NCS )=0.000 E(NOE )=54.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.940 E(kin)=11.677 temperature=0.958 | | Etotal =13.220 grad(E)=0.264 E(BOND)=21.172 E(ANGL)=12.738 | | E(DIHE)=2.811 E(IMPR)=4.789 E(VDW )=19.328 E(ELEC)=26.787 | | E(HARM)=0.000 E(CDIH)=1.090 E(NCS )=0.000 E(NOE )=4.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12880.167 E(kin)=1234.755 temperature=101.281 | | Etotal =-14114.922 grad(E)=16.004 E(BOND)=802.268 E(ANGL)=446.810 | | E(DIHE)=1482.991 E(IMPR)=114.491 E(VDW )=1521.064 E(ELEC)=-18539.154 | | E(HARM)=0.000 E(CDIH)=2.131 E(NCS )=0.000 E(NOE )=54.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=104.396 E(kin)=23.512 temperature=1.929 | | Etotal =86.391 grad(E)=0.424 E(BOND)=23.239 E(ANGL)=15.708 | | E(DIHE)=4.473 E(IMPR)=5.064 E(VDW )=31.971 E(ELEC)=91.578 | | E(HARM)=0.000 E(CDIH)=0.901 E(NCS )=0.000 E(NOE )=4.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 517299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517771 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12965.932 E(kin)=1219.090 temperature=99.996 | | Etotal =-14185.022 grad(E)=15.726 E(BOND)=807.670 E(ANGL)=458.005 | | E(DIHE)=1477.389 E(IMPR)=115.612 E(VDW )=1536.471 E(ELEC)=-18640.918 | | E(HARM)=0.000 E(CDIH)=1.805 E(NCS )=0.000 E(NOE )=58.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12969.047 E(kin)=1221.228 temperature=100.171 | | Etotal =-14190.275 grad(E)=15.730 E(BOND)=791.540 E(ANGL)=440.156 | | E(DIHE)=1481.787 E(IMPR)=111.578 E(VDW )=1513.818 E(ELEC)=-18587.685 | | E(HARM)=0.000 E(CDIH)=2.375 E(NCS )=0.000 E(NOE )=56.156 | | 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 50 steps ----------------------- | E(kin)+E(total)=8.942 E(kin)=9.494 temperature=0.779 | | Etotal =10.633 grad(E)=0.185 E(BOND)=18.590 E(ANGL)=11.209 | | E(DIHE)=2.983 E(IMPR)=4.120 E(VDW )=16.416 E(ELEC)=29.476 | | E(HARM)=0.000 E(CDIH)=1.054 E(NCS )=0.000 E(NOE )=2.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12902.387 E(kin)=1231.373 temperature=101.003 | | Etotal =-14133.760 grad(E)=15.935 E(BOND)=799.586 E(ANGL)=445.146 | | E(DIHE)=1482.690 E(IMPR)=113.763 E(VDW )=1519.253 E(ELEC)=-18551.287 | | E(HARM)=0.000 E(CDIH)=2.192 E(NCS )=0.000 E(NOE )=54.897 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=98.362 E(kin)=21.713 temperature=1.781 | | Etotal =81.796 grad(E)=0.397 E(BOND)=22.650 E(ANGL)=14.992 | | E(DIHE)=4.184 E(IMPR)=5.007 E(VDW )=29.048 E(ELEC)=83.359 | | E(HARM)=0.000 E(CDIH)=0.947 E(NCS )=0.000 E(NOE )=4.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.51938 -10.87917 -4.22733 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 4090 SELRPN: 532 atoms have been selected out of 4090 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 4090 SELRPN: 532 atoms have been selected out of 4090 SELRPN: 532 atoms have been selected out of 4090 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 6 atoms have been selected out of 4090 SELRPN: 6 atoms have been selected out of 4090 SELRPN: 6 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 SELRPN: 1 atoms have been selected out of 4090 SELRPN: 1 atoms have been selected out of 4090 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 62 atoms have been selected out of 4090 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 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= 12270 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.51938 -10.87917 -4.22733 velocity [A/ps] : 0.00501 -0.00620 -0.00128 ang. mom. [amu A/ps] : -44908.15892 104182.38010-114451.83841 kin. ener. [Kcal/mol] : 0.01594 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.51938 -10.87917 -4.22733 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)=-13287.113 E(kin)=897.908 temperature=73.651 | | Etotal =-14185.022 grad(E)=15.726 E(BOND)=807.670 E(ANGL)=458.005 | | E(DIHE)=1477.389 E(IMPR)=115.612 E(VDW )=1536.471 E(ELEC)=-18640.918 | | E(HARM)=0.000 E(CDIH)=1.805 E(NCS )=0.000 E(NOE )=58.945 | | 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 518218 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13592.816 E(kin)=921.891 temperature=75.618 | | Etotal =-14514.707 grad(E)=13.752 E(BOND)=754.534 E(ANGL)=386.732 | | E(DIHE)=1479.903 E(IMPR)=100.493 E(VDW )=1529.046 E(ELEC)=-18814.441 | | E(HARM)=0.000 E(CDIH)=1.057 E(NCS )=0.000 E(NOE )=47.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13475.795 E(kin)=951.932 temperature=78.082 | | Etotal =-14427.727 grad(E)=14.126 E(BOND)=736.103 E(ANGL)=393.895 | | E(DIHE)=1481.749 E(IMPR)=102.634 E(VDW )=1504.459 E(ELEC)=-18701.291 | | E(HARM)=0.000 E(CDIH)=2.194 E(NCS )=0.000 E(NOE )=52.529 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.460 E(kin)=22.842 temperature=1.874 | | Etotal =83.872 grad(E)=0.508 E(BOND)=22.523 E(ANGL)=16.138 | | E(DIHE)=1.952 E(IMPR)=3.581 E(VDW )=13.455 E(ELEC)=55.100 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=2.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 518457 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13635.472 E(kin)=920.233 temperature=75.482 | | Etotal =-14555.705 grad(E)=13.331 E(BOND)=751.513 E(ANGL)=362.564 | | E(DIHE)=1481.396 E(IMPR)=94.170 E(VDW )=1633.684 E(ELEC)=-18934.352 | | E(HARM)=0.000 E(CDIH)=1.283 E(NCS )=0.000 E(NOE )=54.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13621.863 E(kin)=919.253 temperature=75.402 | | Etotal =-14541.116 grad(E)=13.611 E(BOND)=729.495 E(ANGL)=379.932 | | E(DIHE)=1482.193 E(IMPR)=98.972 E(VDW )=1601.684 E(ELEC)=-18887.393 | | E(HARM)=0.000 E(CDIH)=2.059 E(NCS )=0.000 E(NOE )=51.942 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.686 E(kin)=11.350 temperature=0.931 | | Etotal =17.533 grad(E)=0.300 E(BOND)=21.678 E(ANGL)=11.405 | | E(DIHE)=2.469 E(IMPR)=3.566 E(VDW )=34.076 E(ELEC)=51.190 | | E(HARM)=0.000 E(CDIH)=0.606 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 100 steps ----------------------------- | E(kin)+E(total)=-13548.829 E(kin)=935.593 temperature=76.742 | | Etotal =-14484.421 grad(E)=13.868 E(BOND)=732.799 E(ANGL)=386.914 | | E(DIHE)=1481.971 E(IMPR)=100.803 E(VDW )=1553.071 E(ELEC)=-18794.342 | | E(HARM)=0.000 E(CDIH)=2.126 E(NCS )=0.000 E(NOE )=52.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=101.026 E(kin)=24.337 temperature=1.996 | | Etotal =82.977 grad(E)=0.490 E(BOND)=22.350 E(ANGL)=15.620 | | E(DIHE)=2.237 E(IMPR)=4.015 E(VDW )=55.084 E(ELEC)=107.176 | | E(HARM)=0.000 E(CDIH)=0.734 E(NCS )=0.000 E(NOE )=2.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 518845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519179 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13648.435 E(kin)=925.309 temperature=75.898 | | Etotal =-14573.744 grad(E)=13.343 E(BOND)=726.980 E(ANGL)=361.005 | | E(DIHE)=1480.043 E(IMPR)=99.986 E(VDW )=1565.591 E(ELEC)=-18859.961 | | E(HARM)=0.000 E(CDIH)=1.728 E(NCS )=0.000 E(NOE )=50.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13649.804 E(kin)=916.132 temperature=75.146 | | Etotal =-14565.936 grad(E)=13.511 E(BOND)=728.014 E(ANGL)=370.686 | | E(DIHE)=1479.220 E(IMPR)=98.017 E(VDW )=1602.905 E(ELEC)=-18901.844 | | E(HARM)=0.000 E(CDIH)=1.608 E(NCS )=0.000 E(NOE )=55.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.857 E(kin)=7.966 temperature=0.653 | | Etotal =8.988 grad(E)=0.192 E(BOND)=20.228 E(ANGL)=8.202 | | E(DIHE)=2.163 E(IMPR)=2.955 E(VDW )=17.488 E(ELEC)=28.981 | | E(HARM)=0.000 E(CDIH)=0.482 E(NCS )=0.000 E(NOE )=2.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13582.487 E(kin)=929.106 temperature=76.210 | | Etotal =-14511.593 grad(E)=13.749 E(BOND)=731.204 E(ANGL)=381.504 | | E(DIHE)=1481.054 E(IMPR)=99.874 E(VDW )=1569.683 E(ELEC)=-18830.176 | | E(HARM)=0.000 E(CDIH)=1.953 E(NCS )=0.000 E(NOE )=53.310 | | E(COUP)=0.000 E(CARB)=0.000 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)=95.318 E(kin)=22.364 temperature=1.834 | | Etotal =78.062 grad(E)=0.448 E(BOND)=21.783 E(ANGL)=15.608 | | E(DIHE)=2.564 E(IMPR)=3.922 E(VDW )=51.736 E(ELEC)=102.498 | | E(HARM)=0.000 E(CDIH)=0.705 E(NCS )=0.000 E(NOE )=3.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 519469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13634.678 E(kin)=900.569 temperature=73.869 | | Etotal =-14535.247 grad(E)=13.823 E(BOND)=751.633 E(ANGL)=378.850 | | E(DIHE)=1484.815 E(IMPR)=103.990 E(VDW )=1578.792 E(ELEC)=-18889.411 | | E(HARM)=0.000 E(CDIH)=1.858 E(NCS )=0.000 E(NOE )=54.227 | | 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)=-13641.612 E(kin)=912.420 temperature=74.841 | | Etotal =-14554.032 grad(E)=13.544 E(BOND)=724.555 E(ANGL)=372.580 | | E(DIHE)=1482.659 E(IMPR)=99.984 E(VDW )=1561.700 E(ELEC)=-18850.733 | | E(HARM)=0.000 E(CDIH)=2.035 E(NCS )=0.000 E(NOE )=53.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.641 E(kin)=6.482 temperature=0.532 | | Etotal =7.661 grad(E)=0.109 E(BOND)=19.331 E(ANGL)=6.047 | | E(DIHE)=3.197 E(IMPR)=3.086 E(VDW )=8.764 E(ELEC)=26.046 | | E(HARM)=0.000 E(CDIH)=0.765 E(NCS )=0.000 E(NOE )=1.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13597.268 E(kin)=924.934 temperature=75.868 | | Etotal =-14522.203 grad(E)=13.698 E(BOND)=729.542 E(ANGL)=379.273 | | E(DIHE)=1481.455 E(IMPR)=99.902 E(VDW )=1567.687 E(ELEC)=-18835.315 | | E(HARM)=0.000 E(CDIH)=1.974 E(NCS )=0.000 E(NOE )=53.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=86.458 E(kin)=20.924 temperature=1.716 | | Etotal =70.161 grad(E)=0.402 E(BOND)=21.391 E(ANGL)=14.380 | | E(DIHE)=2.823 E(IMPR)=3.731 E(VDW )=45.151 E(ELEC)=90.157 | | E(HARM)=0.000 E(CDIH)=0.721 E(NCS )=0.000 E(NOE )=2.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.51938 -10.87917 -4.22733 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 4090 SELRPN: 532 atoms have been selected out of 4090 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 4090 SELRPN: 532 atoms have been selected out of 4090 SELRPN: 532 atoms have been selected out of 4090 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 6 atoms have been selected out of 4090 SELRPN: 6 atoms have been selected out of 4090 SELRPN: 6 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 SELRPN: 1 atoms have been selected out of 4090 SELRPN: 1 atoms have been selected out of 4090 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 62 atoms have been selected out of 4090 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 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= 12270 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.51938 -10.87917 -4.22733 velocity [A/ps] : 0.00089 0.00943 0.01531 ang. mom. [amu A/ps] : 74814.81298 14975.19123 18786.20049 kin. ener. [Kcal/mol] : 0.07921 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.51938 -10.87917 -4.22733 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)=-13912.778 E(kin)=622.469 temperature=51.058 | | Etotal =-14535.247 grad(E)=13.823 E(BOND)=751.633 E(ANGL)=378.850 | | E(DIHE)=1484.815 E(IMPR)=103.990 E(VDW )=1578.792 E(ELEC)=-18889.411 | | E(HARM)=0.000 E(CDIH)=1.858 E(NCS )=0.000 E(NOE )=54.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 519870 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14269.133 E(kin)=612.948 temperature=50.277 | | Etotal =-14882.080 grad(E)=11.338 E(BOND)=677.029 E(ANGL)=321.878 | | E(DIHE)=1476.271 E(IMPR)=96.540 E(VDW )=1590.446 E(ELEC)=-19097.654 | | E(HARM)=0.000 E(CDIH)=1.828 E(NCS )=0.000 E(NOE )=51.581 | | 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)=-14130.201 E(kin)=652.726 temperature=53.540 | | Etotal =-14782.927 grad(E)=11.754 E(BOND)=667.682 E(ANGL)=324.100 | | E(DIHE)=1479.227 E(IMPR)=95.685 E(VDW )=1569.201 E(ELEC)=-18973.562 | | E(HARM)=0.000 E(CDIH)=2.113 E(NCS )=0.000 E(NOE )=52.627 | | 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 50 steps ----------------------- | E(kin)+E(total)=106.810 E(kin)=21.320 temperature=1.749 | | Etotal =91.159 grad(E)=0.591 E(BOND)=21.735 E(ANGL)=13.348 | | E(DIHE)=3.516 E(IMPR)=3.049 E(VDW )=12.657 E(ELEC)=77.272 | | E(HARM)=0.000 E(CDIH)=0.494 E(NCS )=0.000 E(NOE )=2.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 520355 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14314.386 E(kin)=613.574 temperature=50.328 | | Etotal =-14927.960 grad(E)=10.866 E(BOND)=679.864 E(ANGL)=306.773 | | E(DIHE)=1475.879 E(IMPR)=85.791 E(VDW )=1661.141 E(ELEC)=-19194.063 | | E(HARM)=0.000 E(CDIH)=1.171 E(NCS )=0.000 E(NOE )=55.484 | | 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)=-14291.604 E(kin)=614.822 temperature=50.431 | | Etotal =-14906.426 grad(E)=11.072 E(BOND)=656.978 E(ANGL)=309.415 | | E(DIHE)=1475.287 E(IMPR)=89.655 E(VDW )=1640.973 E(ELEC)=-19135.399 | | E(HARM)=0.000 E(CDIH)=1.615 E(NCS )=0.000 E(NOE )=55.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.052 E(kin)=8.645 temperature=0.709 | | Etotal =15.806 grad(E)=0.250 E(BOND)=20.973 E(ANGL)=6.326 | | E(DIHE)=2.437 E(IMPR)=4.023 E(VDW )=25.795 E(ELEC)=41.376 | | E(HARM)=0.000 E(CDIH)=0.533 E(NCS )=0.000 E(NOE )=2.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14210.902 E(kin)=633.774 temperature=51.985 | | Etotal =-14844.676 grad(E)=11.413 E(BOND)=662.330 E(ANGL)=316.757 | | E(DIHE)=1477.257 E(IMPR)=92.670 E(VDW )=1605.087 E(ELEC)=-19054.480 | | E(HARM)=0.000 E(CDIH)=1.864 E(NCS )=0.000 E(NOE )=53.839 | | 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 100 steps ----------------------- | E(kin)+E(total)=110.915 E(kin)=24.976 temperature=2.049 | | Etotal =89.960 grad(E)=0.568 E(BOND)=22.018 E(ANGL)=12.767 | | E(DIHE)=3.610 E(IMPR)=4.672 E(VDW )=41.238 E(ELEC)=101.928 | | E(HARM)=0.000 E(CDIH)=0.571 E(NCS )=0.000 E(NOE )=2.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 520784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521242 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14302.463 E(kin)=617.277 temperature=50.632 | | Etotal =-14919.740 grad(E)=10.966 E(BOND)=662.238 E(ANGL)=311.426 | | E(DIHE)=1480.132 E(IMPR)=91.652 E(VDW )=1660.247 E(ELEC)=-19178.049 | | E(HARM)=0.000 E(CDIH)=0.858 E(NCS )=0.000 E(NOE )=51.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14307.023 E(kin)=608.311 temperature=49.897 | | Etotal =-14915.334 grad(E)=11.018 E(BOND)=657.342 E(ANGL)=314.284 | | E(DIHE)=1477.427 E(IMPR)=87.827 E(VDW )=1676.574 E(ELEC)=-19183.347 | | E(HARM)=0.000 E(CDIH)=1.622 E(NCS )=0.000 E(NOE )=52.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.133 E(kin)=6.827 temperature=0.560 | | Etotal =9.214 grad(E)=0.140 E(BOND)=19.780 E(ANGL)=5.143 | | E(DIHE)=2.863 E(IMPR)=3.205 E(VDW )=10.242 E(ELEC)=20.580 | | E(HARM)=0.000 E(CDIH)=0.406 E(NCS )=0.000 E(NOE )=3.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14242.943 E(kin)=625.286 temperature=51.289 | | Etotal =-14868.229 grad(E)=11.281 E(BOND)=660.668 E(ANGL)=315.933 | | E(DIHE)=1477.314 E(IMPR)=91.056 E(VDW )=1628.916 E(ELEC)=-19097.436 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=53.538 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=101.349 E(kin)=23.989 temperature=1.968 | | Etotal =80.827 grad(E)=0.506 E(BOND)=21.428 E(ANGL)=10.902 | | E(DIHE)=3.380 E(IMPR)=4.816 E(VDW )=48.004 E(ELEC)=103.719 | | E(HARM)=0.000 E(CDIH)=0.534 E(NCS )=0.000 E(NOE )=3.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 521501 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14284.167 E(kin)=601.738 temperature=49.358 | | Etotal =-14885.905 grad(E)=11.271 E(BOND)=664.285 E(ANGL)=322.700 | | E(DIHE)=1474.228 E(IMPR)=90.393 E(VDW )=1650.663 E(ELEC)=-19146.572 | | E(HARM)=0.000 E(CDIH)=1.416 E(NCS )=0.000 E(NOE )=56.981 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14299.661 E(kin)=607.084 temperature=49.796 | | Etotal =-14906.746 grad(E)=11.042 E(BOND)=656.367 E(ANGL)=315.764 | | E(DIHE)=1478.234 E(IMPR)=87.887 E(VDW )=1650.274 E(ELEC)=-19149.504 | | E(HARM)=0.000 E(CDIH)=1.704 E(NCS )=0.000 E(NOE )=52.529 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.169 E(kin)=5.044 temperature=0.414 | | Etotal =10.133 grad(E)=0.118 E(BOND)=18.886 E(ANGL)=3.951 | | E(DIHE)=1.731 E(IMPR)=2.629 E(VDW )=4.050 E(ELEC)=18.147 | | E(HARM)=0.000 E(CDIH)=0.489 E(NCS )=0.000 E(NOE )=2.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14257.122 E(kin)=620.736 temperature=50.916 | | Etotal =-14877.858 grad(E)=11.222 E(BOND)=659.592 E(ANGL)=315.891 | | E(DIHE)=1477.544 E(IMPR)=90.264 E(VDW )=1634.255 E(ELEC)=-19110.453 | | E(HARM)=0.000 E(CDIH)=1.764 E(NCS )=0.000 E(NOE )=53.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=91.212 E(kin)=22.363 temperature=1.834 | | Etotal =72.136 grad(E)=0.454 E(BOND)=20.904 E(ANGL)=9.646 | | E(DIHE)=3.079 E(IMPR)=4.583 E(VDW )=42.637 E(ELEC)=93.053 | | E(HARM)=0.000 E(CDIH)=0.525 E(NCS )=0.000 E(NOE )=2.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.51938 -10.87917 -4.22733 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 4090 SELRPN: 532 atoms have been selected out of 4090 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 4090 SELRPN: 532 atoms have been selected out of 4090 SELRPN: 532 atoms have been selected out of 4090 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 SELRPN: 4090 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 SELRPN: 2 atoms have been selected out of 4090 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 4090 SELRPN: 6 atoms have been selected out of 4090 SELRPN: 6 atoms have been selected out of 4090 SELRPN: 6 atoms have been selected out of 4090 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 4090 SELRPN: 1 atoms have been selected out of 4090 SELRPN: 1 atoms have been selected out of 4090 SELRPN: 1 atoms have been selected out of 4090 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 62 atoms have been selected out of 4090 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 SELRPN: 67 atoms have been selected out of 4090 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4090 atoms have been selected out of 4090 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= 12270 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.51938 -10.87917 -4.22733 velocity [A/ps] : -0.00073 0.00126 0.00351 ang. mom. [amu A/ps] : -5554.72669 29273.47570 8964.37523 kin. ener. [Kcal/mol] : 0.00353 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.51938 -10.87917 -4.22733 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)=-14575.414 E(kin)=310.491 temperature=25.468 | | Etotal =-14885.905 grad(E)=11.271 E(BOND)=664.285 E(ANGL)=322.700 | | E(DIHE)=1474.228 E(IMPR)=90.393 E(VDW )=1650.663 E(ELEC)=-19146.572 | | E(HARM)=0.000 E(CDIH)=1.416 E(NCS )=0.000 E(NOE )=56.981 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14915.197 E(kin)=316.862 temperature=25.991 | | Etotal =-15232.060 grad(E)=7.812 E(BOND)=589.297 E(ANGL)=260.587 | | E(DIHE)=1478.692 E(IMPR)=76.620 E(VDW )=1649.900 E(ELEC)=-19339.514 | | E(HARM)=0.000 E(CDIH)=1.222 E(NCS )=0.000 E(NOE )=51.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14790.042 E(kin)=346.209 temperature=28.398 | | Etotal =-15136.251 grad(E)=8.518 E(BOND)=597.676 E(ANGL)=271.114 | | E(DIHE)=1478.308 E(IMPR)=78.254 E(VDW )=1626.994 E(ELEC)=-19241.222 | | E(HARM)=0.000 E(CDIH)=1.546 E(NCS )=0.000 E(NOE )=51.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=102.007 E(kin)=22.766 temperature=1.867 | | Etotal =84.036 grad(E)=0.762 E(BOND)=15.640 E(ANGL)=13.418 | | E(DIHE)=1.526 E(IMPR)=3.943 E(VDW )=11.511 E(ELEC)=62.280 | | E(HARM)=0.000 E(CDIH)=0.478 E(NCS )=0.000 E(NOE )=1.976 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 522107 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14957.786 E(kin)=310.902 temperature=25.502 | | Etotal =-15268.688 grad(E)=7.284 E(BOND)=606.251 E(ANGL)=244.594 | | E(DIHE)=1474.285 E(IMPR)=73.119 E(VDW )=1726.184 E(ELEC)=-19446.962 | | E(HARM)=0.000 E(CDIH)=1.401 E(NCS )=0.000 E(NOE )=52.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14937.989 E(kin)=309.691 temperature=25.402 | | Etotal =-15247.679 grad(E)=7.659 E(BOND)=588.156 E(ANGL)=254.209 | | E(DIHE)=1475.149 E(IMPR)=75.146 E(VDW )=1700.728 E(ELEC)=-19395.186 | | E(HARM)=0.000 E(CDIH)=1.787 E(NCS )=0.000 E(NOE )=52.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.611 E(kin)=6.582 temperature=0.540 | | Etotal =13.196 grad(E)=0.299 E(BOND)=10.546 E(ANGL)=5.345 | | E(DIHE)=2.063 E(IMPR)=1.532 E(VDW )=22.600 E(ELEC)=33.349 | | E(HARM)=0.000 E(CDIH)=0.371 E(NCS )=0.000 E(NOE )=1.693 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14864.016 E(kin)=327.950 temperature=26.900 | | Etotal =-15191.965 grad(E)=8.088 E(BOND)=592.916 E(ANGL)=262.662 | | E(DIHE)=1476.729 E(IMPR)=76.700 E(VDW )=1663.861 E(ELEC)=-19318.204 | | E(HARM)=0.000 E(CDIH)=1.667 E(NCS )=0.000 E(NOE )=51.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=103.644 E(kin)=24.783 temperature=2.033 | | Etotal =81.989 grad(E)=0.720 E(BOND)=14.162 E(ANGL)=13.257 | | E(DIHE)=2.406 E(IMPR)=3.371 E(VDW )=40.997 E(ELEC)=91.770 | | E(HARM)=0.000 E(CDIH)=0.444 E(NCS )=0.000 E(NOE )=1.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 522734 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14959.133 E(kin)=311.339 temperature=25.538 | | Etotal =-15270.472 grad(E)=7.505 E(BOND)=593.301 E(ANGL)=251.200 | | E(DIHE)=1473.404 E(IMPR)=75.742 E(VDW )=1683.911 E(ELEC)=-19403.137 | | E(HARM)=0.000 E(CDIH)=1.976 E(NCS )=0.000 E(NOE )=53.131 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14959.706 E(kin)=305.109 temperature=25.027 | | Etotal =-15264.816 grad(E)=7.535 E(BOND)=586.350 E(ANGL)=250.893 | | E(DIHE)=1473.004 E(IMPR)=74.420 E(VDW )=1708.222 E(ELEC)=-19411.473 | | E(HARM)=0.000 E(CDIH)=1.587 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 50 steps ----------------------- | E(kin)+E(total)=1.262 E(kin)=4.049 temperature=0.332 | | Etotal =4.189 grad(E)=0.178 E(BOND)=9.444 E(ANGL)=3.846 | | E(DIHE)=1.274 E(IMPR)=1.519 E(VDW )=13.873 E(ELEC)=15.969 | | E(HARM)=0.000 E(CDIH)=0.549 E(NCS )=0.000 E(NOE )=2.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14895.913 E(kin)=320.336 temperature=26.276 | | Etotal =-15216.249 grad(E)=7.904 E(BOND)=590.727 E(ANGL)=258.739 | | E(DIHE)=1475.487 E(IMPR)=75.940 E(VDW )=1678.648 E(ELEC)=-19349.294 | | E(HARM)=0.000 E(CDIH)=1.640 E(NCS )=0.000 E(NOE )=51.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=95.900 E(kin)=23.040 temperature=1.890 | | Etotal =75.277 grad(E)=0.651 E(BOND)=13.154 E(ANGL)=12.364 | | E(DIHE)=2.735 E(IMPR)=3.082 E(VDW )=40.274 E(ELEC)=87.365 | | E(HARM)=0.000 E(CDIH)=0.483 E(NCS )=0.000 E(NOE )=1.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 523117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523365 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14945.552 E(kin)=298.160 temperature=24.457 | | Etotal =-15243.712 grad(E)=7.831 E(BOND)=594.742 E(ANGL)=253.050 | | E(DIHE)=1480.824 E(IMPR)=71.526 E(VDW )=1678.210 E(ELEC)=-19373.442 | | E(HARM)=0.000 E(CDIH)=1.561 E(NCS )=0.000 E(NOE )=49.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14955.784 E(kin)=302.918 temperature=24.847 | | Etotal =-15258.702 grad(E)=7.560 E(BOND)=582.942 E(ANGL)=248.461 | | E(DIHE)=1477.059 E(IMPR)=74.331 E(VDW )=1675.592 E(ELEC)=-19368.967 | | E(HARM)=0.000 E(CDIH)=1.784 E(NCS )=0.000 E(NOE )=50.096 | | 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)=5.644 E(kin)=3.424 temperature=0.281 | | Etotal =7.320 grad(E)=0.132 E(BOND)=9.897 E(ANGL)=3.241 | | E(DIHE)=2.711 E(IMPR)=2.669 E(VDW )=3.067 E(ELEC)=9.738 | | E(HARM)=0.000 E(CDIH)=0.430 E(NCS )=0.000 E(NOE )=1.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14910.880 E(kin)=315.982 temperature=25.918 | | Etotal =-15226.862 grad(E)=7.818 E(BOND)=588.781 E(ANGL)=256.169 | | E(DIHE)=1475.880 E(IMPR)=75.538 E(VDW )=1677.884 E(ELEC)=-19354.212 | | E(HARM)=0.000 E(CDIH)=1.676 E(NCS )=0.000 E(NOE )=51.421 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=87.050 E(kin)=21.400 temperature=1.755 | | Etotal =67.833 grad(E)=0.587 E(BOND)=12.870 E(ANGL)=11.709 | | E(DIHE)=2.813 E(IMPR)=3.064 E(VDW )=34.937 E(ELEC)=76.294 | | E(HARM)=0.000 E(CDIH)=0.475 E(NCS )=0.000 E(NOE )=2.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.51938 -10.87917 -4.22733 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= 12270 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-15243.712 grad(E)=7.831 E(BOND)=594.742 E(ANGL)=253.050 | | E(DIHE)=1480.824 E(IMPR)=71.526 E(VDW )=1678.210 E(ELEC)=-19373.442 | | E(HARM)=0.000 E(CDIH)=1.561 E(NCS )=0.000 E(NOE )=49.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-15251.372 grad(E)=7.492 E(BOND)=591.261 E(ANGL)=249.486 | | E(DIHE)=1480.809 E(IMPR)=71.075 E(VDW )=1678.048 E(ELEC)=-19373.409 | | E(HARM)=0.000 E(CDIH)=1.551 E(NCS )=0.000 E(NOE )=49.807 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-15304.960 grad(E)=4.771 E(BOND)=565.359 E(ANGL)=225.572 | | E(DIHE)=1480.709 E(IMPR)=68.601 E(VDW )=1676.722 E(ELEC)=-19373.116 | | E(HARM)=0.000 E(CDIH)=1.480 E(NCS )=0.000 E(NOE )=49.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-15333.594 grad(E)=4.128 E(BOND)=545.226 E(ANGL)=216.945 | | E(DIHE)=1480.669 E(IMPR)=70.026 E(VDW )=1675.219 E(ELEC)=-19372.703 | | E(HARM)=0.000 E(CDIH)=1.426 E(NCS )=0.000 E(NOE )=49.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-15350.739 grad(E)=5.804 E(BOND)=528.261 E(ANGL)=212.953 | | E(DIHE)=1479.897 E(IMPR)=76.919 E(VDW )=1673.046 E(ELEC)=-19372.561 | | E(HARM)=0.000 E(CDIH)=1.415 E(NCS )=0.000 E(NOE )=49.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-15352.606 grad(E)=4.311 E(BOND)=531.114 E(ANGL)=213.638 | | E(DIHE)=1480.072 E(IMPR)=70.819 E(VDW )=1673.538 E(ELEC)=-19372.595 | | E(HARM)=0.000 E(CDIH)=1.417 E(NCS )=0.000 E(NOE )=49.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-15375.454 grad(E)=2.075 E(BOND)=521.725 E(ANGL)=208.548 | | E(DIHE)=1479.916 E(IMPR)=65.684 E(VDW )=1671.200 E(ELEC)=-19373.064 | | E(HARM)=0.000 E(CDIH)=1.439 E(NCS )=0.000 E(NOE )=49.099 | | 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= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-15376.420 grad(E)=2.359 E(BOND)=521.546 E(ANGL)=208.180 | | E(DIHE)=1479.891 E(IMPR)=66.008 E(VDW )=1670.660 E(ELEC)=-19373.185 | | E(HARM)=0.000 E(CDIH)=1.446 E(NCS )=0.000 E(NOE )=49.032 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-15384.507 grad(E)=2.201 E(BOND)=518.644 E(ANGL)=206.576 | | E(DIHE)=1479.565 E(IMPR)=65.777 E(VDW )=1669.133 E(ELEC)=-19374.552 | | E(HARM)=0.000 E(CDIH)=1.484 E(NCS )=0.000 E(NOE )=48.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-15384.655 grad(E)=2.514 E(BOND)=518.369 E(ANGL)=206.443 | | E(DIHE)=1479.520 E(IMPR)=66.538 E(VDW )=1668.905 E(ELEC)=-19374.763 | | E(HARM)=0.000 E(CDIH)=1.492 E(NCS )=0.000 E(NOE )=48.842 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-15395.239 grad(E)=2.091 E(BOND)=515.077 E(ANGL)=204.940 | | E(DIHE)=1479.196 E(IMPR)=65.821 E(VDW )=1666.857 E(ELEC)=-19377.356 | | E(HARM)=0.000 E(CDIH)=1.529 E(NCS )=0.000 E(NOE )=48.697 | | 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= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-15396.178 grad(E)=2.747 E(BOND)=514.757 E(ANGL)=204.809 | | E(DIHE)=1479.077 E(IMPR)=67.274 E(VDW )=1666.094 E(ELEC)=-19378.387 | | E(HARM)=0.000 E(CDIH)=1.549 E(NCS )=0.000 E(NOE )=48.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-15406.886 grad(E)=2.438 E(BOND)=513.982 E(ANGL)=204.140 | | E(DIHE)=1479.025 E(IMPR)=65.505 E(VDW )=1663.611 E(ELEC)=-19383.213 | | E(HARM)=0.000 E(CDIH)=1.470 E(NCS )=0.000 E(NOE )=48.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-15406.940 grad(E)=2.270 E(BOND)=513.853 E(ANGL)=204.082 | | E(DIHE)=1479.024 E(IMPR)=65.169 E(VDW )=1663.758 E(ELEC)=-19382.896 | | E(HARM)=0.000 E(CDIH)=1.474 E(NCS )=0.000 E(NOE )=48.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-15415.243 grad(E)=2.373 E(BOND)=513.721 E(ANGL)=202.406 | | E(DIHE)=1479.063 E(IMPR)=65.433 E(VDW )=1661.934 E(ELEC)=-19387.769 | | E(HARM)=0.000 E(CDIH)=1.408 E(NCS )=0.000 E(NOE )=48.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-15415.386 grad(E)=2.707 E(BOND)=513.953 E(ANGL)=202.305 | | E(DIHE)=1479.073 E(IMPR)=66.132 E(VDW )=1661.686 E(ELEC)=-19388.494 | | E(HARM)=0.000 E(CDIH)=1.401 E(NCS )=0.000 E(NOE )=48.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-15425.617 grad(E)=2.283 E(BOND)=515.488 E(ANGL)=200.985 | | E(DIHE)=1478.788 E(IMPR)=65.342 E(VDW )=1659.813 E(ELEC)=-19395.892 | | E(HARM)=0.000 E(CDIH)=1.377 E(NCS )=0.000 E(NOE )=48.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-15426.095 grad(E)=2.802 E(BOND)=516.374 E(ANGL)=200.937 | | E(DIHE)=1478.722 E(IMPR)=66.512 E(VDW )=1659.384 E(ELEC)=-19397.865 | | E(HARM)=0.000 E(CDIH)=1.372 E(NCS )=0.000 E(NOE )=48.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-15439.494 grad(E)=1.901 E(BOND)=518.194 E(ANGL)=200.288 | | E(DIHE)=1478.613 E(IMPR)=64.764 E(VDW )=1657.817 E(ELEC)=-19409.032 | | E(HARM)=0.000 E(CDIH)=1.428 E(NCS )=0.000 E(NOE )=48.434 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-15440.394 grad(E)=2.358 E(BOND)=519.810 E(ANGL)=200.735 | | E(DIHE)=1478.591 E(IMPR)=65.860 E(VDW )=1657.465 E(ELEC)=-19412.748 | | E(HARM)=0.000 E(CDIH)=1.461 E(NCS )=0.000 E(NOE )=48.434 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-15451.077 grad(E)=1.792 E(BOND)=521.805 E(ANGL)=200.756 | | E(DIHE)=1478.616 E(IMPR)=64.053 E(VDW )=1656.637 E(ELEC)=-19423.050 | | E(HARM)=0.000 E(CDIH)=1.470 E(NCS )=0.000 E(NOE )=48.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-15451.110 grad(E)=1.892 E(BOND)=522.137 E(ANGL)=200.847 | | E(DIHE)=1478.620 E(IMPR)=64.206 E(VDW )=1656.613 E(ELEC)=-19423.651 | | E(HARM)=0.000 E(CDIH)=1.471 E(NCS )=0.000 E(NOE )=48.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-15456.895 grad(E)=1.965 E(BOND)=522.635 E(ANGL)=199.433 | | E(DIHE)=1478.471 E(IMPR)=64.712 E(VDW )=1656.216 E(ELEC)=-19428.535 | | E(HARM)=0.000 E(CDIH)=1.434 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-15457.050 grad(E)=1.671 E(BOND)=522.283 E(ANGL)=199.458 | | E(DIHE)=1478.486 E(IMPR)=64.168 E(VDW )=1656.246 E(ELEC)=-19427.857 | | E(HARM)=0.000 E(CDIH)=1.438 E(NCS )=0.000 E(NOE )=48.726 | | 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= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-15461.213 grad(E)=2.162 E(BOND)=521.465 E(ANGL)=198.646 | | E(DIHE)=1478.213 E(IMPR)=64.673 E(VDW )=1656.114 E(ELEC)=-19430.514 | | E(HARM)=0.000 E(CDIH)=1.452 E(NCS )=0.000 E(NOE )=48.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-15461.257 grad(E)=1.956 E(BOND)=521.463 E(ANGL)=198.673 | | E(DIHE)=1478.237 E(IMPR)=64.334 E(VDW )=1656.118 E(ELEC)=-19430.268 | | E(HARM)=0.000 E(CDIH)=1.451 E(NCS )=0.000 E(NOE )=48.736 | | E(COUP)=0.000 E(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 =-15466.779 grad(E)=1.485 E(BOND)=519.994 E(ANGL)=198.367 | | E(DIHE)=1477.867 E(IMPR)=63.722 E(VDW )=1656.179 E(ELEC)=-19433.177 | | E(HARM)=0.000 E(CDIH)=1.488 E(NCS )=0.000 E(NOE )=48.782 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-15467.377 grad(E)=1.968 E(BOND)=519.761 E(ANGL)=198.505 | | E(DIHE)=1477.711 E(IMPR)=64.551 E(VDW )=1656.267 E(ELEC)=-19434.493 | | E(HARM)=0.000 E(CDIH)=1.509 E(NCS )=0.000 E(NOE )=48.811 | | 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= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-15473.768 grad(E)=1.832 E(BOND)=517.622 E(ANGL)=199.176 | | E(DIHE)=1477.394 E(IMPR)=64.192 E(VDW )=1656.910 E(ELEC)=-19439.647 | | E(HARM)=0.000 E(CDIH)=1.529 E(NCS )=0.000 E(NOE )=49.055 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-15473.781 grad(E)=1.915 E(BOND)=517.591 E(ANGL)=199.251 | | E(DIHE)=1477.381 E(IMPR)=64.333 E(VDW )=1656.950 E(ELEC)=-19439.885 | | E(HARM)=0.000 E(CDIH)=1.530 E(NCS )=0.000 E(NOE )=49.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-15477.218 grad(E)=2.298 E(BOND)=516.097 E(ANGL)=199.585 | | E(DIHE)=1477.114 E(IMPR)=65.682 E(VDW )=1658.059 E(ELEC)=-19444.726 | | E(HARM)=0.000 E(CDIH)=1.565 E(NCS )=0.000 E(NOE )=49.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-15478.010 grad(E)=1.497 E(BOND)=516.165 E(ANGL)=199.291 | | E(DIHE)=1477.188 E(IMPR)=64.088 E(VDW )=1657.679 E(ELEC)=-19443.270 | | E(HARM)=0.000 E(CDIH)=1.552 E(NCS )=0.000 E(NOE )=49.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-15481.557 grad(E)=1.012 E(BOND)=515.194 E(ANGL)=198.551 | | E(DIHE)=1476.938 E(IMPR)=63.815 E(VDW )=1658.074 E(ELEC)=-19445.149 | | E(HARM)=0.000 E(CDIH)=1.608 E(NCS )=0.000 E(NOE )=49.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-15482.133 grad(E)=1.347 E(BOND)=515.111 E(ANGL)=198.403 | | E(DIHE)=1476.797 E(IMPR)=64.341 E(VDW )=1658.351 E(ELEC)=-19446.264 | | E(HARM)=0.000 E(CDIH)=1.646 E(NCS )=0.000 E(NOE )=49.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-15486.187 grad(E)=1.550 E(BOND)=514.555 E(ANGL)=197.679 | | E(DIHE)=1476.570 E(IMPR)=64.375 E(VDW )=1658.918 E(ELEC)=-19449.493 | | E(HARM)=0.000 E(CDIH)=1.674 E(NCS )=0.000 E(NOE )=49.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-15486.380 grad(E)=1.936 E(BOND)=514.594 E(ANGL)=197.621 | | E(DIHE)=1476.514 E(IMPR)=64.920 E(VDW )=1659.098 E(ELEC)=-19450.362 | | E(HARM)=0.000 E(CDIH)=1.683 E(NCS )=0.000 E(NOE )=49.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-15490.920 grad(E)=1.591 E(BOND)=515.371 E(ANGL)=197.430 | | E(DIHE)=1476.214 E(IMPR)=64.705 E(VDW )=1659.930 E(ELEC)=-19455.855 | | E(HARM)=0.000 E(CDIH)=1.650 E(NCS )=0.000 E(NOE )=49.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-15490.941 grad(E)=1.701 E(BOND)=515.498 E(ANGL)=197.460 | | E(DIHE)=1476.194 E(IMPR)=64.873 E(VDW )=1660.002 E(ELEC)=-19456.258 | | E(HARM)=0.000 E(CDIH)=1.647 E(NCS )=0.000 E(NOE )=49.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-15495.401 grad(E)=1.186 E(BOND)=516.598 E(ANGL)=197.282 | | E(DIHE)=1476.152 E(IMPR)=64.835 E(VDW )=1660.773 E(ELEC)=-19462.386 | | E(HARM)=0.000 E(CDIH)=1.576 E(NCS )=0.000 E(NOE )=49.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-15495.731 grad(E)=1.491 E(BOND)=517.256 E(ANGL)=197.407 | | E(DIHE)=1476.146 E(IMPR)=65.544 E(VDW )=1661.095 E(ELEC)=-19464.556 | | E(HARM)=0.000 E(CDIH)=1.559 E(NCS )=0.000 E(NOE )=49.817 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-15500.283 grad(E)=1.119 E(BOND)=518.470 E(ANGL)=197.327 | | E(DIHE)=1476.013 E(IMPR)=64.916 E(VDW )=1662.009 E(ELEC)=-19470.521 | | E(HARM)=0.000 E(CDIH)=1.582 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= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-15500.563 grad(E)=1.395 E(BOND)=519.232 E(ANGL)=197.526 | | E(DIHE)=1475.977 E(IMPR)=65.206 E(VDW )=1662.347 E(ELEC)=-19472.399 | | E(HARM)=0.000 E(CDIH)=1.590 E(NCS )=0.000 E(NOE )=49.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0004 ----------------------- | Etotal =-15503.145 grad(E)=2.246 E(BOND)=519.611 E(ANGL)=196.520 | | E(DIHE)=1475.617 E(IMPR)=66.717 E(VDW )=1663.595 E(ELEC)=-19476.859 | | E(HARM)=0.000 E(CDIH)=1.770 E(NCS )=0.000 E(NOE )=49.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-15503.610 grad(E)=1.566 E(BOND)=519.263 E(ANGL)=196.664 | | E(DIHE)=1475.713 E(IMPR)=65.537 E(VDW )=1663.211 E(ELEC)=-19475.614 | | E(HARM)=0.000 E(CDIH)=1.713 E(NCS )=0.000 E(NOE )=49.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-15506.813 grad(E)=1.161 E(BOND)=519.105 E(ANGL)=195.944 | | E(DIHE)=1475.535 E(IMPR)=65.216 E(VDW )=1664.115 E(ELEC)=-19478.333 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=49.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-15506.821 grad(E)=1.221 E(BOND)=519.142 E(ANGL)=195.931 | | E(DIHE)=1475.526 E(IMPR)=65.285 E(VDW )=1664.169 E(ELEC)=-19478.479 | | E(HARM)=0.000 E(CDIH)=1.825 E(NCS )=0.000 E(NOE )=49.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-15509.148 grad(E)=1.122 E(BOND)=518.666 E(ANGL)=196.231 | | E(DIHE)=1475.553 E(IMPR)=65.172 E(VDW )=1664.630 E(ELEC)=-19480.882 | | E(HARM)=0.000 E(CDIH)=1.746 E(NCS )=0.000 E(NOE )=49.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-15509.238 grad(E)=1.359 E(BOND)=518.653 E(ANGL)=196.361 | | E(DIHE)=1475.562 E(IMPR)=65.431 E(VDW )=1664.751 E(ELEC)=-19481.453 | | E(HARM)=0.000 E(CDIH)=1.731 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-15511.575 grad(E)=1.291 E(BOND)=518.322 E(ANGL)=197.187 | | E(DIHE)=1475.621 E(IMPR)=65.194 E(VDW )=1665.433 E(ELEC)=-19484.657 | | E(HARM)=0.000 E(CDIH)=1.630 E(NCS )=0.000 E(NOE )=49.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-15511.578 grad(E)=1.249 E(BOND)=518.316 E(ANGL)=197.151 | | E(DIHE)=1475.619 E(IMPR)=65.154 E(VDW )=1665.409 E(ELEC)=-19484.557 | | E(HARM)=0.000 E(CDIH)=1.633 E(NCS )=0.000 E(NOE )=49.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-15514.332 grad(E)=0.896 E(BOND)=517.513 E(ANGL)=197.126 | | E(DIHE)=1475.627 E(IMPR)=64.652 E(VDW )=1666.012 E(ELEC)=-19486.569 | | E(HARM)=0.000 E(CDIH)=1.646 E(NCS )=0.000 E(NOE )=49.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-15514.842 grad(E)=1.233 E(BOND)=517.330 E(ANGL)=197.347 | | E(DIHE)=1475.642 E(IMPR)=64.949 E(VDW )=1666.455 E(ELEC)=-19487.878 | | E(HARM)=0.000 E(CDIH)=1.669 E(NCS )=0.000 E(NOE )=49.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-15517.709 grad(E)=1.248 E(BOND)=515.689 E(ANGL)=196.194 | | E(DIHE)=1475.679 E(IMPR)=64.936 E(VDW )=1667.599 E(ELEC)=-19489.249 | | E(HARM)=0.000 E(CDIH)=1.843 E(NCS )=0.000 E(NOE )=49.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-15517.739 grad(E)=1.129 E(BOND)=515.757 E(ANGL)=196.246 | | E(DIHE)=1475.674 E(IMPR)=64.797 E(VDW )=1667.485 E(ELEC)=-19489.124 | | E(HARM)=0.000 E(CDIH)=1.827 E(NCS )=0.000 E(NOE )=49.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-15519.612 grad(E)=1.436 E(BOND)=515.251 E(ANGL)=195.545 | | E(DIHE)=1475.835 E(IMPR)=64.718 E(VDW )=1668.574 E(ELEC)=-19490.943 | | E(HARM)=0.000 E(CDIH)=1.811 E(NCS )=0.000 E(NOE )=49.597 | | 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= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-15519.714 grad(E)=1.152 E(BOND)=515.245 E(ANGL)=195.615 | | E(DIHE)=1475.803 E(IMPR)=64.463 E(VDW )=1668.361 E(ELEC)=-19490.607 | | E(HARM)=0.000 E(CDIH)=1.811 E(NCS )=0.000 E(NOE )=49.596 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-15521.355 grad(E)=1.227 E(BOND)=516.018 E(ANGL)=195.710 | | E(DIHE)=1475.795 E(IMPR)=64.319 E(VDW )=1669.391 E(ELEC)=-19493.880 | | E(HARM)=0.000 E(CDIH)=1.709 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= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-15521.403 grad(E)=1.036 E(BOND)=515.845 E(ANGL)=195.660 | | E(DIHE)=1475.795 E(IMPR)=64.162 E(VDW )=1669.236 E(ELEC)=-19493.408 | | E(HARM)=0.000 E(CDIH)=1.723 E(NCS )=0.000 E(NOE )=49.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-15523.112 grad(E)=0.859 E(BOND)=516.885 E(ANGL)=195.901 | | E(DIHE)=1475.592 E(IMPR)=63.943 E(VDW )=1670.044 E(ELEC)=-19496.716 | | E(HARM)=0.000 E(CDIH)=1.691 E(NCS )=0.000 E(NOE )=49.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-15523.226 grad(E)=1.092 E(BOND)=517.341 E(ANGL)=196.053 | | E(DIHE)=1475.527 E(IMPR)=64.122 E(VDW )=1670.326 E(ELEC)=-19497.820 | | E(HARM)=0.000 E(CDIH)=1.684 E(NCS )=0.000 E(NOE )=49.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-15524.962 grad(E)=1.233 E(BOND)=518.427 E(ANGL)=196.196 | | E(DIHE)=1475.481 E(IMPR)=64.063 E(VDW )=1671.640 E(ELEC)=-19502.016 | | E(HARM)=0.000 E(CDIH)=1.738 E(NCS )=0.000 E(NOE )=49.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-15524.966 grad(E)=1.176 E(BOND)=518.362 E(ANGL)=196.180 | | E(DIHE)=1475.483 E(IMPR)=64.011 E(VDW )=1671.579 E(ELEC)=-19501.826 | | E(HARM)=0.000 E(CDIH)=1.735 E(NCS )=0.000 E(NOE )=49.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-15527.153 grad(E)=0.779 E(BOND)=518.775 E(ANGL)=195.994 | | E(DIHE)=1475.398 E(IMPR)=63.836 E(VDW )=1672.883 E(ELEC)=-19505.341 | | E(HARM)=0.000 E(CDIH)=1.777 E(NCS )=0.000 E(NOE )=49.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-15527.308 grad(E)=0.965 E(BOND)=519.090 E(ANGL)=196.039 | | E(DIHE)=1475.372 E(IMPR)=64.056 E(VDW )=1673.357 E(ELEC)=-19506.555 | | E(HARM)=0.000 E(CDIH)=1.799 E(NCS )=0.000 E(NOE )=49.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-15529.112 grad(E)=0.837 E(BOND)=519.088 E(ANGL)=196.043 | | E(DIHE)=1475.192 E(IMPR)=64.141 E(VDW )=1674.580 E(ELEC)=-19509.495 | | E(HARM)=0.000 E(CDIH)=1.710 E(NCS )=0.000 E(NOE )=49.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-15529.150 grad(E)=0.963 E(BOND)=519.164 E(ANGL)=196.089 | | E(DIHE)=1475.164 E(IMPR)=64.282 E(VDW )=1674.792 E(ELEC)=-19509.983 | | E(HARM)=0.000 E(CDIH)=1.696 E(NCS )=0.000 E(NOE )=49.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-15530.507 grad(E)=1.371 E(BOND)=519.721 E(ANGL)=196.191 | | E(DIHE)=1475.128 E(IMPR)=64.521 E(VDW )=1676.588 E(ELEC)=-19514.168 | | E(HARM)=0.000 E(CDIH)=1.729 E(NCS )=0.000 E(NOE )=49.782 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-15530.606 grad(E)=1.068 E(BOND)=519.524 E(ANGL)=196.116 | | E(DIHE)=1475.133 E(IMPR)=64.243 E(VDW )=1676.206 E(ELEC)=-19513.302 | | E(HARM)=0.000 E(CDIH)=1.721 E(NCS )=0.000 E(NOE )=49.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-15532.014 grad(E)=1.004 E(BOND)=519.798 E(ANGL)=196.219 | | E(DIHE)=1475.158 E(IMPR)=64.231 E(VDW )=1677.783 E(ELEC)=-19516.867 | | E(HARM)=0.000 E(CDIH)=1.813 E(NCS )=0.000 E(NOE )=49.851 | | 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= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-15532.015 grad(E)=0.971 E(BOND)=519.780 E(ANGL)=196.210 | | E(DIHE)=1475.157 E(IMPR)=64.200 E(VDW )=1677.731 E(ELEC)=-19516.750 | | E(HARM)=0.000 E(CDIH)=1.810 E(NCS )=0.000 E(NOE )=49.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-15533.651 grad(E)=0.636 E(BOND)=519.381 E(ANGL)=196.387 | | E(DIHE)=1475.168 E(IMPR)=63.727 E(VDW )=1679.062 E(ELEC)=-19519.103 | | E(HARM)=0.000 E(CDIH)=1.804 E(NCS )=0.000 E(NOE )=49.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-15533.959 grad(E)=0.841 E(BOND)=519.378 E(ANGL)=196.661 | | E(DIHE)=1475.182 E(IMPR)=63.719 E(VDW )=1679.974 E(ELEC)=-19520.658 | | E(HARM)=0.000 E(CDIH)=1.807 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= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-15535.562 grad(E)=0.857 E(BOND)=518.015 E(ANGL)=196.571 | | E(DIHE)=1474.959 E(IMPR)=63.723 E(VDW )=1681.663 E(ELEC)=-19522.210 | | E(HARM)=0.000 E(CDIH)=1.584 E(NCS )=0.000 E(NOE )=50.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-15535.579 grad(E)=0.950 E(BOND)=517.910 E(ANGL)=196.597 | | E(DIHE)=1474.935 E(IMPR)=63.790 E(VDW )=1681.862 E(ELEC)=-19522.386 | | E(HARM)=0.000 E(CDIH)=1.562 E(NCS )=0.000 E(NOE )=50.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-15536.340 grad(E)=1.415 E(BOND)=517.108 E(ANGL)=196.164 | | E(DIHE)=1474.925 E(IMPR)=64.335 E(VDW )=1684.038 E(ELEC)=-19524.810 | | E(HARM)=0.000 E(CDIH)=1.603 E(NCS )=0.000 E(NOE )=50.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-15536.638 grad(E)=0.864 E(BOND)=517.286 E(ANGL)=196.254 | | E(DIHE)=1474.926 E(IMPR)=63.764 E(VDW )=1683.271 E(ELEC)=-19523.972 | | E(HARM)=0.000 E(CDIH)=1.589 E(NCS )=0.000 E(NOE )=50.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-15537.795 grad(E)=0.626 E(BOND)=517.218 E(ANGL)=195.792 | | E(DIHE)=1475.084 E(IMPR)=63.614 E(VDW )=1684.562 E(ELEC)=-19526.117 | | E(HARM)=0.000 E(CDIH)=1.757 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= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-15537.930 grad(E)=0.828 E(BOND)=517.316 E(ANGL)=195.645 | | E(DIHE)=1475.163 E(IMPR)=63.727 E(VDW )=1685.190 E(ELEC)=-19527.137 | | E(HARM)=0.000 E(CDIH)=1.848 E(NCS )=0.000 E(NOE )=50.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-15538.845 grad(E)=1.120 E(BOND)=517.783 E(ANGL)=195.829 | | E(DIHE)=1475.115 E(IMPR)=63.864 E(VDW )=1686.975 E(ELEC)=-19530.599 | | E(HARM)=0.000 E(CDIH)=1.800 E(NCS )=0.000 E(NOE )=50.388 | | 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= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-15538.895 grad(E)=0.899 E(BOND)=517.659 E(ANGL)=195.768 | | E(DIHE)=1475.122 E(IMPR)=63.691 E(VDW )=1686.639 E(ELEC)=-19529.957 | | E(HARM)=0.000 E(CDIH)=1.809 E(NCS )=0.000 E(NOE )=50.374 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-15540.051 grad(E)=0.667 E(BOND)=517.958 E(ANGL)=196.005 | | E(DIHE)=1475.075 E(IMPR)=63.478 E(VDW )=1688.095 E(ELEC)=-19532.713 | | E(HARM)=0.000 E(CDIH)=1.617 E(NCS )=0.000 E(NOE )=50.434 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-15540.098 grad(E)=0.802 E(BOND)=518.091 E(ANGL)=196.099 | | E(DIHE)=1475.065 E(IMPR)=63.551 E(VDW )=1688.459 E(ELEC)=-19533.388 | | E(HARM)=0.000 E(CDIH)=1.575 E(NCS )=0.000 E(NOE )=50.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-15541.350 grad(E)=0.576 E(BOND)=518.307 E(ANGL)=195.627 | | E(DIHE)=1475.072 E(IMPR)=63.327 E(VDW )=1689.934 E(ELEC)=-19535.680 | | E(HARM)=0.000 E(CDIH)=1.575 E(NCS )=0.000 E(NOE )=50.487 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-15541.486 grad(E)=0.754 E(BOND)=518.535 E(ANGL)=195.497 | | E(DIHE)=1475.081 E(IMPR)=63.419 E(VDW )=1690.621 E(ELEC)=-19536.720 | | E(HARM)=0.000 E(CDIH)=1.576 E(NCS )=0.000 E(NOE )=50.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0004 ----------------------- | Etotal =-15542.826 grad(E)=0.730 E(BOND)=519.298 E(ANGL)=194.949 | | E(DIHE)=1475.026 E(IMPR)=63.414 E(VDW )=1692.347 E(ELEC)=-19540.200 | | E(HARM)=0.000 E(CDIH)=1.800 E(NCS )=0.000 E(NOE )=50.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-15542.837 grad(E)=0.797 E(BOND)=519.410 E(ANGL)=194.919 | | E(DIHE)=1475.022 E(IMPR)=63.462 E(VDW )=1692.519 E(ELEC)=-19540.538 | | E(HARM)=0.000 E(CDIH)=1.825 E(NCS )=0.000 E(NOE )=50.543 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-15543.648 grad(E)=1.232 E(BOND)=520.688 E(ANGL)=195.363 | | E(DIHE)=1474.776 E(IMPR)=63.969 E(VDW )=1694.505 E(ELEC)=-19545.168 | | E(HARM)=0.000 E(CDIH)=1.679 E(NCS )=0.000 E(NOE )=50.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-15543.801 grad(E)=0.851 E(BOND)=520.246 E(ANGL)=195.186 | | E(DIHE)=1474.844 E(IMPR)=63.584 E(VDW )=1693.929 E(ELEC)=-19543.848 | | E(HARM)=0.000 E(CDIH)=1.717 E(NCS )=0.000 E(NOE )=50.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-15544.766 grad(E)=0.775 E(BOND)=521.024 E(ANGL)=195.551 | | E(DIHE)=1474.551 E(IMPR)=63.931 E(VDW )=1695.368 E(ELEC)=-19547.229 | | E(HARM)=0.000 E(CDIH)=1.544 E(NCS )=0.000 E(NOE )=50.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-15544.766 grad(E)=0.775 E(BOND)=521.024 E(ANGL)=195.551 | | E(DIHE)=1474.551 E(IMPR)=63.932 E(VDW )=1695.368 E(ELEC)=-19547.230 | | E(HARM)=0.000 E(CDIH)=1.544 E(NCS )=0.000 E(NOE )=50.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-15545.710 grad(E)=0.678 E(BOND)=521.127 E(ANGL)=195.409 | | E(DIHE)=1474.470 E(IMPR)=64.094 E(VDW )=1696.569 E(ELEC)=-19549.361 | | E(HARM)=0.000 E(CDIH)=1.580 E(NCS )=0.000 E(NOE )=50.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-15545.741 grad(E)=0.808 E(BOND)=521.191 E(ANGL)=195.402 | | E(DIHE)=1474.453 E(IMPR)=64.229 E(VDW )=1696.835 E(ELEC)=-19549.825 | | E(HARM)=0.000 E(CDIH)=1.590 E(NCS )=0.000 E(NOE )=50.383 | | 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-15546.700 grad(E)=0.811 E(BOND)=520.741 E(ANGL)=195.156 | | E(DIHE)=1474.505 E(IMPR)=64.050 E(VDW )=1698.393 E(ELEC)=-19551.511 | | E(HARM)=0.000 E(CDIH)=1.728 E(NCS )=0.000 E(NOE )=50.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-15546.700 grad(E)=0.797 E(BOND)=520.745 E(ANGL)=195.158 | | E(DIHE)=1474.504 E(IMPR)=64.044 E(VDW )=1698.366 E(ELEC)=-19551.482 | | E(HARM)=0.000 E(CDIH)=1.725 E(NCS )=0.000 E(NOE )=50.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-15547.787 grad(E)=0.662 E(BOND)=519.985 E(ANGL)=195.360 | | E(DIHE)=1474.475 E(IMPR)=63.791 E(VDW )=1699.953 E(ELEC)=-19553.115 | | E(HARM)=0.000 E(CDIH)=1.658 E(NCS )=0.000 E(NOE )=50.105 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-15547.818 grad(E)=0.777 E(BOND)=519.880 E(ANGL)=195.428 | | E(DIHE)=1474.470 E(IMPR)=63.841 E(VDW )=1700.274 E(ELEC)=-19553.437 | | E(HARM)=0.000 E(CDIH)=1.647 E(NCS )=0.000 E(NOE )=50.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-15548.986 grad(E)=0.635 E(BOND)=519.477 E(ANGL)=196.048 | | E(DIHE)=1474.491 E(IMPR)=63.737 E(VDW )=1702.235 E(ELEC)=-19556.401 | | E(HARM)=0.000 E(CDIH)=1.465 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= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-15548.997 grad(E)=0.700 E(BOND)=519.466 E(ANGL)=196.139 | | E(DIHE)=1474.493 E(IMPR)=63.779 E(VDW )=1702.454 E(ELEC)=-19556.725 | | E(HARM)=0.000 E(CDIH)=1.447 E(NCS )=0.000 E(NOE )=49.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-15549.910 grad(E)=0.817 E(BOND)=519.564 E(ANGL)=196.408 | | E(DIHE)=1474.648 E(IMPR)=63.535 E(VDW )=1704.387 E(ELEC)=-19559.892 | | E(HARM)=0.000 E(CDIH)=1.575 E(NCS )=0.000 E(NOE )=49.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-15549.912 grad(E)=0.781 E(BOND)=519.548 E(ANGL)=196.390 | | E(DIHE)=1474.641 E(IMPR)=63.525 E(VDW )=1704.303 E(ELEC)=-19559.756 | | E(HARM)=0.000 E(CDIH)=1.569 E(NCS )=0.000 E(NOE )=49.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-15550.495 grad(E)=0.994 E(BOND)=519.843 E(ANGL)=196.348 | | E(DIHE)=1474.583 E(IMPR)=63.604 E(VDW )=1706.176 E(ELEC)=-19562.535 | | E(HARM)=0.000 E(CDIH)=1.692 E(NCS )=0.000 E(NOE )=49.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-15550.583 grad(E)=0.700 E(BOND)=519.722 E(ANGL)=196.329 | | E(DIHE)=1474.598 E(IMPR)=63.422 E(VDW )=1705.674 E(ELEC)=-19561.797 | | E(HARM)=0.000 E(CDIH)=1.658 E(NCS )=0.000 E(NOE )=49.812 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-15551.367 grad(E)=0.494 E(BOND)=519.776 E(ANGL)=196.063 | | E(DIHE)=1474.527 E(IMPR)=63.369 E(VDW )=1706.779 E(ELEC)=-19563.237 | | E(HARM)=0.000 E(CDIH)=1.576 E(NCS )=0.000 E(NOE )=49.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-15551.565 grad(E)=0.692 E(BOND)=519.956 E(ANGL)=195.941 | | E(DIHE)=1474.474 E(IMPR)=63.504 E(VDW )=1707.692 E(ELEC)=-19564.409 | | E(HARM)=0.000 E(CDIH)=1.520 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= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-15552.512 grad(E)=0.806 E(BOND)=520.509 E(ANGL)=195.736 | | E(DIHE)=1474.378 E(IMPR)=63.718 E(VDW )=1709.632 E(ELEC)=-19567.643 | | E(HARM)=0.000 E(CDIH)=1.393 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= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-15552.512 grad(E)=0.798 E(BOND)=520.500 E(ANGL)=195.736 | | E(DIHE)=1474.379 E(IMPR)=63.710 E(VDW )=1709.610 E(ELEC)=-19567.608 | | E(HARM)=0.000 E(CDIH)=1.394 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-15553.350 grad(E)=0.795 E(BOND)=521.498 E(ANGL)=195.795 | | E(DIHE)=1474.452 E(IMPR)=63.662 E(VDW )=1711.545 E(ELEC)=-19571.568 | | E(HARM)=0.000 E(CDIH)=1.447 E(NCS )=0.000 E(NOE )=49.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-15553.361 grad(E)=0.709 E(BOND)=521.372 E(ANGL)=195.776 | | E(DIHE)=1474.444 E(IMPR)=63.610 E(VDW )=1711.343 E(ELEC)=-19571.159 | | E(HARM)=0.000 E(CDIH)=1.440 E(NCS )=0.000 E(NOE )=49.812 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-15554.193 grad(E)=0.560 E(BOND)=521.977 E(ANGL)=195.831 | | E(DIHE)=1474.372 E(IMPR)=63.509 E(VDW )=1712.717 E(ELEC)=-19574.014 | | E(HARM)=0.000 E(CDIH)=1.542 E(NCS )=0.000 E(NOE )=49.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-15554.244 grad(E)=0.703 E(BOND)=522.226 E(ANGL)=195.883 | | E(DIHE)=1474.354 E(IMPR)=63.586 E(VDW )=1713.158 E(ELEC)=-19574.918 | | E(HARM)=0.000 E(CDIH)=1.576 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= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-15555.007 grad(E)=0.876 E(BOND)=522.408 E(ANGL)=195.717 | | E(DIHE)=1474.321 E(IMPR)=63.740 E(VDW )=1714.963 E(ELEC)=-19577.721 | | E(HARM)=0.000 E(CDIH)=1.537 E(NCS )=0.000 E(NOE )=50.028 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-15555.018 grad(E)=0.777 E(BOND)=522.366 E(ANGL)=195.721 | | E(DIHE)=1474.324 E(IMPR)=63.670 E(VDW )=1714.765 E(ELEC)=-19577.417 | | E(HARM)=0.000 E(CDIH)=1.540 E(NCS )=0.000 E(NOE )=50.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-15555.733 grad(E)=0.713 E(BOND)=522.130 E(ANGL)=195.533 | | E(DIHE)=1474.389 E(IMPR)=63.614 E(VDW )=1716.400 E(ELEC)=-19579.421 | | E(HARM)=0.000 E(CDIH)=1.438 E(NCS )=0.000 E(NOE )=50.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-15555.737 grad(E)=0.659 E(BOND)=522.135 E(ANGL)=195.540 | | E(DIHE)=1474.384 E(IMPR)=63.584 E(VDW )=1716.282 E(ELEC)=-19579.278 | | E(HARM)=0.000 E(CDIH)=1.445 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-15556.502 grad(E)=0.454 E(BOND)=521.774 E(ANGL)=195.383 | | E(DIHE)=1474.431 E(IMPR)=63.422 E(VDW )=1717.367 E(ELEC)=-19580.618 | | E(HARM)=0.000 E(CDIH)=1.433 E(NCS )=0.000 E(NOE )=50.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0002 ----------------------- | Etotal =-15556.729 grad(E)=0.626 E(BOND)=521.615 E(ANGL)=195.341 | | E(DIHE)=1474.480 E(IMPR)=63.432 E(VDW )=1718.376 E(ELEC)=-19581.844 | | E(HARM)=0.000 E(CDIH)=1.435 E(NCS )=0.000 E(NOE )=50.435 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0004 ----------------------- | Etotal =-15557.780 grad(E)=0.571 E(BOND)=521.550 E(ANGL)=195.662 | | E(DIHE)=1474.355 E(IMPR)=63.224 E(VDW )=1720.266 E(ELEC)=-19584.878 | | E(HARM)=0.000 E(CDIH)=1.475 E(NCS )=0.000 E(NOE )=50.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-15557.813 grad(E)=0.680 E(BOND)=521.606 E(ANGL)=195.776 | | E(DIHE)=1474.330 E(IMPR)=63.241 E(VDW )=1720.677 E(ELEC)=-19585.525 | | E(HARM)=0.000 E(CDIH)=1.486 E(NCS )=0.000 E(NOE )=50.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0004 ----------------------- | Etotal =-15558.347 grad(E)=1.192 E(BOND)=521.171 E(ANGL)=196.100 | | E(DIHE)=1474.290 E(IMPR)=63.581 E(VDW )=1722.950 E(ELEC)=-19588.660 | | E(HARM)=0.000 E(CDIH)=1.454 E(NCS )=0.000 E(NOE )=50.766 | | 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= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-15558.532 grad(E)=0.757 E(BOND)=521.248 E(ANGL)=195.948 | | E(DIHE)=1474.302 E(IMPR)=63.228 E(VDW )=1722.177 E(ELEC)=-19587.607 | | E(HARM)=0.000 E(CDIH)=1.464 E(NCS )=0.000 E(NOE )=50.708 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-15559.306 grad(E)=0.603 E(BOND)=520.680 E(ANGL)=195.965 | | E(DIHE)=1474.351 E(IMPR)=63.091 E(VDW )=1723.638 E(ELEC)=-19589.311 | | E(HARM)=0.000 E(CDIH)=1.440 E(NCS )=0.000 E(NOE )=50.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-15559.311 grad(E)=0.650 E(BOND)=520.649 E(ANGL)=195.976 | | E(DIHE)=1474.355 E(IMPR)=63.111 E(VDW )=1723.761 E(ELEC)=-19589.452 | | E(HARM)=0.000 E(CDIH)=1.438 E(NCS )=0.000 E(NOE )=50.851 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-15559.973 grad(E)=0.609 E(BOND)=520.386 E(ANGL)=195.749 | | E(DIHE)=1474.369 E(IMPR)=63.134 E(VDW )=1724.882 E(ELEC)=-19590.902 | | E(HARM)=0.000 E(CDIH)=1.464 E(NCS )=0.000 E(NOE )=50.945 | | 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= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-15559.990 grad(E)=0.710 E(BOND)=520.361 E(ANGL)=195.721 | | E(DIHE)=1474.372 E(IMPR)=63.202 E(VDW )=1725.088 E(ELEC)=-19591.166 | | E(HARM)=0.000 E(CDIH)=1.470 E(NCS )=0.000 E(NOE )=50.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-15560.662 grad(E)=0.652 E(BOND)=520.737 E(ANGL)=195.523 | | E(DIHE)=1474.334 E(IMPR)=63.226 E(VDW )=1726.438 E(ELEC)=-19593.442 | | E(HARM)=0.000 E(CDIH)=1.492 E(NCS )=0.000 E(NOE )=51.028 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-15560.662 grad(E)=0.646 E(BOND)=520.732 E(ANGL)=195.524 | | E(DIHE)=1474.335 E(IMPR)=63.222 E(VDW )=1726.426 E(ELEC)=-19593.421 | | E(HARM)=0.000 E(CDIH)=1.492 E(NCS )=0.000 E(NOE )=51.028 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-15561.364 grad(E)=0.467 E(BOND)=521.523 E(ANGL)=195.468 | | E(DIHE)=1474.210 E(IMPR)=63.138 E(VDW )=1727.567 E(ELEC)=-19595.757 | | E(HARM)=0.000 E(CDIH)=1.462 E(NCS )=0.000 E(NOE )=51.025 | | 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= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-15561.415 grad(E)=0.590 E(BOND)=521.857 E(ANGL)=195.481 | | E(DIHE)=1474.168 E(IMPR)=63.207 E(VDW )=1727.975 E(ELEC)=-19596.582 | | E(HARM)=0.000 E(CDIH)=1.452 E(NCS )=0.000 E(NOE )=51.025 | | 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= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-15562.178 grad(E)=0.489 E(BOND)=522.538 E(ANGL)=195.486 | | E(DIHE)=1474.111 E(IMPR)=63.010 E(VDW )=1729.201 E(ELEC)=-19598.931 | | E(HARM)=0.000 E(CDIH)=1.432 E(NCS )=0.000 E(NOE )=50.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-15562.215 grad(E)=0.602 E(BOND)=522.782 E(ANGL)=195.521 | | E(DIHE)=1474.097 E(IMPR)=63.027 E(VDW )=1729.540 E(ELEC)=-19599.572 | | E(HARM)=0.000 E(CDIH)=1.427 E(NCS )=0.000 E(NOE )=50.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0004 ----------------------- | Etotal =-15562.915 grad(E)=0.746 E(BOND)=523.070 E(ANGL)=195.201 | | E(DIHE)=1474.077 E(IMPR)=63.170 E(VDW )=1731.094 E(ELEC)=-19601.891 | | E(HARM)=0.000 E(CDIH)=1.488 E(NCS )=0.000 E(NOE )=50.877 | | 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= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-15562.926 grad(E)=0.660 E(BOND)=523.015 E(ANGL)=195.223 | | E(DIHE)=1474.079 E(IMPR)=63.106 E(VDW )=1730.919 E(ELEC)=-19601.634 | | E(HARM)=0.000 E(CDIH)=1.481 E(NCS )=0.000 E(NOE )=50.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 524153 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-15563.481 grad(E)=0.824 E(BOND)=523.125 E(ANGL)=195.031 | | E(DIHE)=1474.114 E(IMPR)=63.185 E(VDW )=1732.324 E(ELEC)=-19603.547 | | E(HARM)=0.000 E(CDIH)=1.504 E(NCS )=0.000 E(NOE )=50.783 | | 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= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-15563.509 grad(E)=0.666 E(BOND)=523.078 E(ANGL)=195.050 | | E(DIHE)=1474.107 E(IMPR)=63.091 E(VDW )=1732.070 E(ELEC)=-19603.205 | | E(HARM)=0.000 E(CDIH)=1.499 E(NCS )=0.000 E(NOE )=50.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-15564.154 grad(E)=0.558 E(BOND)=523.183 E(ANGL)=195.213 | | E(DIHE)=1474.052 E(IMPR)=63.040 E(VDW )=1733.202 E(ELEC)=-19604.991 | | E(HARM)=0.000 E(CDIH)=1.459 E(NCS )=0.000 E(NOE )=50.687 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-15564.162 grad(E)=0.619 E(BOND)=523.212 E(ANGL)=195.242 | | E(DIHE)=1474.046 E(IMPR)=63.075 E(VDW )=1733.338 E(ELEC)=-19605.203 | | E(HARM)=0.000 E(CDIH)=1.455 E(NCS )=0.000 E(NOE )=50.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-15564.815 grad(E)=0.556 E(BOND)=523.266 E(ANGL)=195.527 | | E(DIHE)=1474.004 E(IMPR)=63.179 E(VDW )=1734.385 E(ELEC)=-19607.147 | | E(HARM)=0.000 E(CDIH)=1.418 E(NCS )=0.000 E(NOE )=50.552 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-15564.832 grad(E)=0.650 E(BOND)=523.303 E(ANGL)=195.600 | | E(DIHE)=1473.997 E(IMPR)=63.253 E(VDW )=1734.585 E(ELEC)=-19607.512 | | E(HARM)=0.000 E(CDIH)=1.412 E(NCS )=0.000 E(NOE )=50.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-15565.366 grad(E)=0.744 E(BOND)=523.115 E(ANGL)=195.868 | | E(DIHE)=1474.050 E(IMPR)=63.270 E(VDW )=1735.830 E(ELEC)=-19609.332 | | E(HARM)=0.000 E(CDIH)=1.422 E(NCS )=0.000 E(NOE )=50.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-15565.389 grad(E)=0.608 E(BOND)=523.124 E(ANGL)=195.810 | | E(DIHE)=1474.040 E(IMPR)=63.194 E(VDW )=1735.617 E(ELEC)=-19609.024 | | E(HARM)=0.000 E(CDIH)=1.420 E(NCS )=0.000 E(NOE )=50.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-15566.043 grad(E)=0.427 E(BOND)=522.617 E(ANGL)=195.690 | | E(DIHE)=1474.057 E(IMPR)=63.083 E(VDW )=1736.476 E(ELEC)=-19609.813 | | E(HARM)=0.000 E(CDIH)=1.465 E(NCS )=0.000 E(NOE )=50.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-15566.129 grad(E)=0.566 E(BOND)=522.430 E(ANGL)=195.679 | | E(DIHE)=1474.067 E(IMPR)=63.134 E(VDW )=1736.929 E(ELEC)=-19610.220 | | E(HARM)=0.000 E(CDIH)=1.494 E(NCS )=0.000 E(NOE )=50.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-15566.711 grad(E)=0.719 E(BOND)=522.023 E(ANGL)=195.555 | | E(DIHE)=1473.982 E(IMPR)=63.191 E(VDW )=1738.003 E(ELEC)=-19611.291 | | E(HARM)=0.000 E(CDIH)=1.504 E(NCS )=0.000 E(NOE )=50.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-15566.716 grad(E)=0.656 E(BOND)=522.044 E(ANGL)=195.557 | | E(DIHE)=1473.989 E(IMPR)=63.156 E(VDW )=1737.911 E(ELEC)=-19611.201 | | E(HARM)=0.000 E(CDIH)=1.503 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-15567.155 grad(E)=0.727 E(BOND)=522.153 E(ANGL)=195.592 | | E(DIHE)=1473.972 E(IMPR)=63.050 E(VDW )=1738.934 E(ELEC)=-19612.632 | | E(HARM)=0.000 E(CDIH)=1.502 E(NCS )=0.000 E(NOE )=50.273 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-15567.185 grad(E)=0.566 E(BOND)=522.109 E(ANGL)=195.571 | | E(DIHE)=1473.975 E(IMPR)=62.995 E(VDW )=1738.727 E(ELEC)=-19612.345 | | E(HARM)=0.000 E(CDIH)=1.502 E(NCS )=0.000 E(NOE )=50.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-15567.703 grad(E)=0.387 E(BOND)=522.383 E(ANGL)=195.662 | | E(DIHE)=1473.887 E(IMPR)=62.893 E(VDW )=1739.303 E(ELEC)=-19613.563 | | E(HARM)=0.000 E(CDIH)=1.498 E(NCS )=0.000 E(NOE )=50.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0002 ----------------------- | Etotal =-15567.864 grad(E)=0.530 E(BOND)=522.751 E(ANGL)=195.814 | | E(DIHE)=1473.806 E(IMPR)=62.940 E(VDW )=1739.858 E(ELEC)=-19614.716 | | E(HARM)=0.000 E(CDIH)=1.496 E(NCS )=0.000 E(NOE )=50.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-15568.480 grad(E)=0.548 E(BOND)=523.146 E(ANGL)=195.893 | | E(DIHE)=1473.833 E(IMPR)=62.879 E(VDW )=1740.698 E(ELEC)=-19616.623 | | E(HARM)=0.000 E(CDIH)=1.502 E(NCS )=0.000 E(NOE )=50.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-15568.481 grad(E)=0.567 E(BOND)=523.166 E(ANGL)=195.899 | | E(DIHE)=1473.834 E(IMPR)=62.887 E(VDW )=1740.728 E(ELEC)=-19616.688 | | E(HARM)=0.000 E(CDIH)=1.503 E(NCS )=0.000 E(NOE )=50.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-15569.001 grad(E)=0.689 E(BOND)=523.298 E(ANGL)=195.828 | | E(DIHE)=1473.906 E(IMPR)=62.828 E(VDW )=1741.561 E(ELEC)=-19618.195 | | E(HARM)=0.000 E(CDIH)=1.496 E(NCS )=0.000 E(NOE )=50.278 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-15569.014 grad(E)=0.592 E(BOND)=523.260 E(ANGL)=195.826 | | E(DIHE)=1473.896 E(IMPR)=62.787 E(VDW )=1741.447 E(ELEC)=-19617.993 | | E(HARM)=0.000 E(CDIH)=1.496 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= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-15569.502 grad(E)=0.618 E(BOND)=523.369 E(ANGL)=195.763 | | E(DIHE)=1473.909 E(IMPR)=62.841 E(VDW )=1742.153 E(ELEC)=-19619.398 | | E(HARM)=0.000 E(CDIH)=1.503 E(NCS )=0.000 E(NOE )=50.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-15569.505 grad(E)=0.566 E(BOND)=523.351 E(ANGL)=195.762 | | E(DIHE)=1473.908 E(IMPR)=62.810 E(VDW )=1742.096 E(ELEC)=-19619.286 | | E(HARM)=0.000 E(CDIH)=1.503 E(NCS )=0.000 E(NOE )=50.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-15570.023 grad(E)=0.491 E(BOND)=523.600 E(ANGL)=195.829 | | E(DIHE)=1473.872 E(IMPR)=62.682 E(VDW )=1742.698 E(ELEC)=-19620.634 | | E(HARM)=0.000 E(CDIH)=1.519 E(NCS )=0.000 E(NOE )=50.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-15570.035 grad(E)=0.569 E(BOND)=523.665 E(ANGL)=195.853 | | E(DIHE)=1473.866 E(IMPR)=62.701 E(VDW )=1742.806 E(ELEC)=-19620.870 | | E(HARM)=0.000 E(CDIH)=1.522 E(NCS )=0.000 E(NOE )=50.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-15570.434 grad(E)=0.737 E(BOND)=524.013 E(ANGL)=195.920 | | E(DIHE)=1473.920 E(IMPR)=62.579 E(VDW )=1743.512 E(ELEC)=-19622.392 | | E(HARM)=0.000 E(CDIH)=1.527 E(NCS )=0.000 E(NOE )=50.487 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= -0.0001 ----------------------- | Etotal =-15570.460 grad(E)=0.581 E(BOND)=523.925 E(ANGL)=195.895 | | E(DIHE)=1473.909 E(IMPR)=62.533 E(VDW )=1743.371 E(ELEC)=-19622.093 | | E(HARM)=0.000 E(CDIH)=1.525 E(NCS )=0.000 E(NOE )=50.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-15570.997 grad(E)=0.405 E(BOND)=523.958 E(ANGL)=195.833 | | E(DIHE)=1474.046 E(IMPR)=62.360 E(VDW )=1743.896 E(ELEC)=-19623.120 | | E(HARM)=0.000 E(CDIH)=1.497 E(NCS )=0.000 E(NOE )=50.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-15571.038 grad(E)=0.510 E(BOND)=524.014 E(ANGL)=195.838 | | E(DIHE)=1474.096 E(IMPR)=62.373 E(VDW )=1744.088 E(ELEC)=-19623.489 | | E(HARM)=0.000 E(CDIH)=1.487 E(NCS )=0.000 E(NOE )=50.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-15571.578 grad(E)=0.413 E(BOND)=523.563 E(ANGL)=195.605 | | E(DIHE)=1474.112 E(IMPR)=62.483 E(VDW )=1744.515 E(ELEC)=-19623.957 | | E(HARM)=0.000 E(CDIH)=1.466 E(NCS )=0.000 E(NOE )=50.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-15571.603 grad(E)=0.506 E(BOND)=523.476 E(ANGL)=195.563 | | E(DIHE)=1474.117 E(IMPR)=62.572 E(VDW )=1744.633 E(ELEC)=-19624.082 | | E(HARM)=0.000 E(CDIH)=1.461 E(NCS )=0.000 E(NOE )=50.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0004 ----------------------- | Etotal =-15572.146 grad(E)=0.506 E(BOND)=522.949 E(ANGL)=195.505 | | E(DIHE)=1474.005 E(IMPR)=62.618 E(VDW )=1745.150 E(ELEC)=-19624.611 | | E(HARM)=0.000 E(CDIH)=1.507 E(NCS )=0.000 E(NOE )=50.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-15572.146 grad(E)=0.493 E(BOND)=522.958 E(ANGL)=195.503 | | E(DIHE)=1474.007 E(IMPR)=62.610 E(VDW )=1745.137 E(ELEC)=-19624.597 | | E(HARM)=0.000 E(CDIH)=1.505 E(NCS )=0.000 E(NOE )=50.730 | | 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= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-15572.538 grad(E)=0.744 E(BOND)=522.959 E(ANGL)=195.651 | | E(DIHE)=1474.017 E(IMPR)=62.710 E(VDW )=1745.529 E(ELEC)=-19625.691 | | E(HARM)=0.000 E(CDIH)=1.538 E(NCS )=0.000 E(NOE )=50.749 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-15572.562 grad(E)=0.593 E(BOND)=522.937 E(ANGL)=195.609 | | E(DIHE)=1474.015 E(IMPR)=62.629 E(VDW )=1745.452 E(ELEC)=-19625.480 | | E(HARM)=0.000 E(CDIH)=1.531 E(NCS )=0.000 E(NOE )=50.745 | | 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= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-15573.007 grad(E)=0.482 E(BOND)=523.104 E(ANGL)=195.723 | | E(DIHE)=1474.089 E(IMPR)=62.585 E(VDW )=1745.706 E(ELEC)=-19626.473 | | E(HARM)=0.000 E(CDIH)=1.516 E(NCS )=0.000 E(NOE )=50.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-15573.009 grad(E)=0.516 E(BOND)=523.124 E(ANGL)=195.736 | | E(DIHE)=1474.095 E(IMPR)=62.599 E(VDW )=1745.725 E(ELEC)=-19626.547 | | E(HARM)=0.000 E(CDIH)=1.515 E(NCS )=0.000 E(NOE )=50.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-15573.453 grad(E)=0.418 E(BOND)=523.116 E(ANGL)=195.763 | | E(DIHE)=1474.115 E(IMPR)=62.569 E(VDW )=1745.876 E(ELEC)=-19627.101 | | E(HARM)=0.000 E(CDIH)=1.476 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 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-15573.500 grad(E)=0.560 E(BOND)=523.151 E(ANGL)=195.798 | | E(DIHE)=1474.124 E(IMPR)=62.637 E(VDW )=1745.946 E(ELEC)=-19627.348 | | E(HARM)=0.000 E(CDIH)=1.459 E(NCS )=0.000 E(NOE )=50.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-15573.887 grad(E)=0.623 E(BOND)=523.192 E(ANGL)=195.732 | | E(DIHE)=1474.200 E(IMPR)=62.633 E(VDW )=1746.155 E(ELEC)=-19627.965 | | E(HARM)=0.000 E(CDIH)=1.443 E(NCS )=0.000 E(NOE )=50.724 | | 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= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-15573.905 grad(E)=0.504 E(BOND)=523.165 E(ANGL)=195.733 | | E(DIHE)=1474.186 E(IMPR)=62.581 E(VDW )=1746.117 E(ELEC)=-19627.857 | | E(HARM)=0.000 E(CDIH)=1.446 E(NCS )=0.000 E(NOE )=50.725 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-15574.318 grad(E)=0.377 E(BOND)=523.291 E(ANGL)=195.591 | | E(DIHE)=1474.135 E(IMPR)=62.646 E(VDW )=1746.232 E(ELEC)=-19628.399 | | E(HARM)=0.000 E(CDIH)=1.471 E(NCS )=0.000 E(NOE )=50.715 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-15574.348 grad(E)=0.477 E(BOND)=523.366 E(ANGL)=195.559 | | E(DIHE)=1474.118 E(IMPR)=62.730 E(VDW )=1746.274 E(ELEC)=-19628.587 | | E(HARM)=0.000 E(CDIH)=1.480 E(NCS )=0.000 E(NOE )=50.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-15574.815 grad(E)=0.406 E(BOND)=523.808 E(ANGL)=195.379 | | E(DIHE)=1474.212 E(IMPR)=62.796 E(VDW )=1746.432 E(ELEC)=-19629.624 | | E(HARM)=0.000 E(CDIH)=1.495 E(NCS )=0.000 E(NOE )=50.688 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-15574.831 grad(E)=0.483 E(BOND)=523.930 E(ANGL)=195.357 | | E(DIHE)=1474.234 E(IMPR)=62.850 E(VDW )=1746.468 E(ELEC)=-19629.850 | | E(HARM)=0.000 E(CDIH)=1.498 E(NCS )=0.000 E(NOE )=50.683 | | 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= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-15575.182 grad(E)=0.729 E(BOND)=524.384 E(ANGL)=195.312 | | E(DIHE)=1474.323 E(IMPR)=63.005 E(VDW )=1746.611 E(ELEC)=-19630.956 | | E(HARM)=0.000 E(CDIH)=1.502 E(NCS )=0.000 E(NOE )=50.637 | | 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= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-15575.211 grad(E)=0.563 E(BOND)=524.264 E(ANGL)=195.308 | | E(DIHE)=1474.304 E(IMPR)=62.909 E(VDW )=1746.578 E(ELEC)=-19630.720 | | E(HARM)=0.000 E(CDIH)=1.500 E(NCS )=0.000 E(NOE )=50.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-15575.581 grad(E)=0.462 E(BOND)=524.384 E(ANGL)=195.298 | | E(DIHE)=1474.281 E(IMPR)=62.955 E(VDW )=1746.609 E(ELEC)=-19631.221 | | E(HARM)=0.000 E(CDIH)=1.513 E(NCS )=0.000 E(NOE )=50.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-15575.581 grad(E)=0.451 E(BOND)=524.379 E(ANGL)=195.297 | | E(DIHE)=1474.282 E(IMPR)=62.949 E(VDW )=1746.608 E(ELEC)=-19631.209 | | E(HARM)=0.000 E(CDIH)=1.513 E(NCS )=0.000 E(NOE )=50.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-15575.940 grad(E)=0.322 E(BOND)=524.137 E(ANGL)=195.261 | | E(DIHE)=1474.267 E(IMPR)=62.856 E(VDW )=1746.592 E(ELEC)=-19631.131 | | E(HARM)=0.000 E(CDIH)=1.522 E(NCS )=0.000 E(NOE )=50.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0002 ----------------------- | Etotal =-15576.066 grad(E)=0.459 E(BOND)=523.964 E(ANGL)=195.274 | | E(DIHE)=1474.253 E(IMPR)=62.863 E(VDW )=1746.580 E(ELEC)=-19631.047 | | E(HARM)=0.000 E(CDIH)=1.534 E(NCS )=0.000 E(NOE )=50.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0004 ----------------------- | Etotal =-15576.401 grad(E)=0.709 E(BOND)=523.662 E(ANGL)=195.150 | | E(DIHE)=1474.344 E(IMPR)=63.136 E(VDW )=1746.515 E(ELEC)=-19631.105 | | E(HARM)=0.000 E(CDIH)=1.516 E(NCS )=0.000 E(NOE )=50.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-15576.436 grad(E)=0.530 E(BOND)=523.708 E(ANGL)=195.164 | | E(DIHE)=1474.322 E(IMPR)=63.003 E(VDW )=1746.529 E(ELEC)=-19631.092 | | E(HARM)=0.000 E(CDIH)=1.519 E(NCS )=0.000 E(NOE )=50.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-15576.825 grad(E)=0.417 E(BOND)=523.590 E(ANGL)=195.215 | | E(DIHE)=1474.372 E(IMPR)=63.128 E(VDW )=1746.448 E(ELEC)=-19631.414 | | E(HARM)=0.000 E(CDIH)=1.526 E(NCS )=0.000 E(NOE )=50.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-15576.826 grad(E)=0.438 E(BOND)=523.588 E(ANGL)=195.220 | | E(DIHE)=1474.375 E(IMPR)=63.146 E(VDW )=1746.444 E(ELEC)=-19631.431 | | E(HARM)=0.000 E(CDIH)=1.526 E(NCS )=0.000 E(NOE )=50.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-15577.188 grad(E)=0.363 E(BOND)=523.423 E(ANGL)=195.378 | | E(DIHE)=1474.362 E(IMPR)=63.024 E(VDW )=1746.393 E(ELEC)=-19631.591 | | E(HARM)=0.000 E(CDIH)=1.568 E(NCS )=0.000 E(NOE )=50.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-15577.240 grad(E)=0.508 E(BOND)=523.376 E(ANGL)=195.492 | | E(DIHE)=1474.356 E(IMPR)=63.024 E(VDW )=1746.368 E(ELEC)=-19631.676 | | E(HARM)=0.000 E(CDIH)=1.594 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= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-15577.440 grad(E)=0.739 E(BOND)=523.190 E(ANGL)=195.505 | | E(DIHE)=1474.329 E(IMPR)=63.114 E(VDW )=1746.309 E(ELEC)=-19631.665 | | E(HARM)=0.000 E(CDIH)=1.608 E(NCS )=0.000 E(NOE )=50.170 | | 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= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-15577.513 grad(E)=0.457 E(BOND)=523.231 E(ANGL)=195.486 | | E(DIHE)=1474.338 E(IMPR)=62.984 E(VDW )=1746.327 E(ELEC)=-19631.670 | | E(HARM)=0.000 E(CDIH)=1.603 E(NCS )=0.000 E(NOE )=50.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-15577.835 grad(E)=0.317 E(BOND)=523.101 E(ANGL)=195.266 | | E(DIHE)=1474.382 E(IMPR)=62.994 E(VDW )=1746.302 E(ELEC)=-19631.603 | | E(HARM)=0.000 E(CDIH)=1.559 E(NCS )=0.000 E(NOE )=50.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-15577.920 grad(E)=0.440 E(BOND)=523.050 E(ANGL)=195.116 | | E(DIHE)=1474.421 E(IMPR)=63.082 E(VDW )=1746.284 E(ELEC)=-19631.544 | | E(HARM)=0.000 E(CDIH)=1.527 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= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-15578.311 grad(E)=0.418 E(BOND)=523.178 E(ANGL)=195.169 | | E(DIHE)=1474.483 E(IMPR)=62.861 E(VDW )=1746.224 E(ELEC)=-19631.844 | | E(HARM)=0.000 E(CDIH)=1.512 E(NCS )=0.000 E(NOE )=50.106 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-15578.311 grad(E)=0.433 E(BOND)=523.186 E(ANGL)=195.173 | | E(DIHE)=1474.485 E(IMPR)=62.860 E(VDW )=1746.222 E(ELEC)=-19631.854 | | E(HARM)=0.000 E(CDIH)=1.512 E(NCS )=0.000 E(NOE )=50.105 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-15578.704 grad(E)=0.418 E(BOND)=523.671 E(ANGL)=195.400 | | E(DIHE)=1474.457 E(IMPR)=62.876 E(VDW )=1746.065 E(ELEC)=-19632.850 | | E(HARM)=0.000 E(CDIH)=1.572 E(NCS )=0.000 E(NOE )=50.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-15578.705 grad(E)=0.434 E(BOND)=523.695 E(ANGL)=195.412 | | E(DIHE)=1474.456 E(IMPR)=62.884 E(VDW )=1746.059 E(ELEC)=-19632.888 | | E(HARM)=0.000 E(CDIH)=1.575 E(NCS )=0.000 E(NOE )=50.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-15578.988 grad(E)=0.642 E(BOND)=524.137 E(ANGL)=195.517 | | E(DIHE)=1474.432 E(IMPR)=63.193 E(VDW )=1745.753 E(ELEC)=-19633.722 | | E(HARM)=0.000 E(CDIH)=1.555 E(NCS )=0.000 E(NOE )=50.146 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-15579.012 grad(E)=0.493 E(BOND)=524.022 E(ANGL)=195.482 | | E(DIHE)=1474.437 E(IMPR)=63.074 E(VDW )=1745.818 E(ELEC)=-19633.541 | | E(HARM)=0.000 E(CDIH)=1.559 E(NCS )=0.000 E(NOE )=50.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-15579.341 grad(E)=0.425 E(BOND)=524.219 E(ANGL)=195.527 | | E(DIHE)=1474.349 E(IMPR)=63.112 E(VDW )=1745.524 E(ELEC)=-19633.761 | | E(HARM)=0.000 E(CDIH)=1.516 E(NCS )=0.000 E(NOE )=50.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-15579.342 grad(E)=0.454 E(BOND)=524.238 E(ANGL)=195.534 | | E(DIHE)=1474.343 E(IMPR)=63.127 E(VDW )=1745.504 E(ELEC)=-19633.777 | | E(HARM)=0.000 E(CDIH)=1.513 E(NCS )=0.000 E(NOE )=50.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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. = 0.036, #(violat.> 0.5)= 0 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.036, #(viol.> 0.5)= 0 of 793 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.036, #(violat.> 0.5)= 0 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.036, #(viol.> 0.5)= 0 of 793 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.036, #(violat.> 0.4)= 0 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.036, #(viol.> 0.4)= 0 of 793 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 144 ========== set-i-atoms 21 CYS HB2 set-j-atoms 34 HIS HE1 R= 4.052 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.322 E(NOE)= 5.182 ========== spectrum 1 restraint 695 ========== set-i-atoms 34 HIS HE1 set-j-atoms 40 HIS HB1 40 HIS HB2 R= 4.677 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.377 E(NOE)= 7.093 NOEPRI: RMS diff. = 0.036, #(violat.> 0.3)= 2 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.036, #(viol.> 0.3)= 2 of 793 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 2.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 68 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB2 R= 2.897 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.247 E(NOE)= 3.046 ========== spectrum 1 restraint 144 ========== set-i-atoms 21 CYS HB2 set-j-atoms 34 HIS HE1 R= 4.052 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.322 E(NOE)= 5.182 ========== spectrum 1 restraint 508 ========== set-i-atoms 40 HIS HD2 set-j-atoms 41 LYS HG2 R= 3.871 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.201 E(NOE)= 2.018 ========== spectrum 1 restraint 518 ========== set-i-atoms 31 LEU HG set-j-atoms 35 PHE HZ R= 3.747 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.267 E(NOE)= 3.560 ========== spectrum 1 restraint 695 ========== set-i-atoms 34 HIS HE1 set-j-atoms 40 HIS HB1 40 HIS HB2 R= 4.677 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.377 E(NOE)= 7.093 NOEPRI: RMS diff. = 0.036, #(violat.> 0.2)= 5 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.036, #(viol.> 0.2)= 5 of 793 NOEs X-PLOR> evaluate ($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= 2.987 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.127 E(NOE)= 0.801 ========== spectrum 1 restraint 22 ========== set-i-atoms 44 LEU HN set-j-atoms 44 LEU HB1 R= 3.478 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.148 E(NOE)= 1.101 ========== spectrum 1 restraint 29 ========== set-i-atoms 47 LEU HA set-j-atoms 47 LEU HB2 R= 2.927 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.127 E(NOE)= 0.802 ========== spectrum 1 restraint 37 ========== set-i-atoms 3 ASN HN set-j-atoms 3 ASN HB1 R= 3.358 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.188 E(NOE)= 1.764 ========== spectrum 1 restraint 42 ========== set-i-atoms 33 THR HA set-j-atoms 33 THR HB R= 2.987 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.157 E(NOE)= 1.236 ========== spectrum 1 restraint 64 ========== set-i-atoms 30 ASN HN set-j-atoms 30 ASN HB1 R= 3.442 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.172 E(NOE)= 1.488 ========== spectrum 1 restraint 68 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB2 R= 2.897 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.247 E(NOE)= 3.046 ========== spectrum 1 restraint 82 ========== set-i-atoms 40 HIS HA set-j-atoms 43 ARG HN R= 3.274 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.134 E(NOE)= 0.902 ========== spectrum 1 restraint 109 ========== set-i-atoms 19 LEU HB1 set-j-atoms 19 LEU HG R= 2.965 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.135 E(NOE)= 0.911 ========== spectrum 1 restraint 144 ========== set-i-atoms 21 CYS HB2 set-j-atoms 34 HIS HE1 R= 4.052 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.322 E(NOE)= 5.182 ========== spectrum 1 restraint 152 ========== set-i-atoms 31 LEU HG set-j-atoms 32 LYS HN R= 4.540 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.190 E(NOE)= 1.808 ========== spectrum 1 restraint 185 ========== set-i-atoms 18 CYS HB1 set-j-atoms 31 LEU HG R= 5.488 NOE= 0.00 (- 0.00/+ 5.34) Delta= -0.148 E(NOE)= 1.095 ========== spectrum 1 restraint 208 ========== set-i-atoms 40 HIS HD2 set-j-atoms 41 LYS HG1 R= 3.800 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.130 E(NOE)= 0.841 ========== spectrum 1 restraint 283 ========== set-i-atoms 53 SER HN set-j-atoms 54 GLN HN R= 4.195 NOE= 0.00 (- 0.00/+ 4.07) Delta= -0.125 E(NOE)= 0.775 ========== spectrum 1 restraint 284 ========== set-i-atoms 66 TYR HN set-j-atoms 66 TYR HB1 R= 3.441 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.141 E(NOE)= 0.990 ========== spectrum 1 restraint 288 ========== set-i-atoms 54 GLN HA set-j-atoms 55 GLU HN R= 3.035 NOE= 0.00 (- 0.00/+ 2.93) Delta= -0.105 E(NOE)= 0.547 ========== spectrum 1 restraint 306 ========== set-i-atoms 61 ALA HN set-j-atoms 62 GLY HN R= 3.322 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.152 E(NOE)= 1.148 ========== spectrum 1 restraint 318 ========== set-i-atoms 26 ILE HN set-j-atoms 26 ILE HB R= 3.533 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.113 E(NOE)= 0.639 ========== spectrum 1 restraint 334 ========== set-i-atoms 47 LEU HN set-j-atoms 47 LEU HB1 R= 3.414 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.144 E(NOE)= 1.037 ========== spectrum 1 restraint 369 ========== set-i-atoms 17 ARG HN set-j-atoms 17 ARG HB2 R= 3.841 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.111 E(NOE)= 0.618 ========== spectrum 1 restraint 386 ========== set-i-atoms 24 TYR HN set-j-atoms 24 TYR HB1 R= 3.523 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.193 E(NOE)= 1.859 ========== spectrum 1 restraint 405 ========== set-i-atoms 16 HIS HN set-j-atoms 17 ARG HN R= 3.897 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.107 E(NOE)= 0.572 ========== spectrum 1 restraint 508 ========== set-i-atoms 40 HIS HD2 set-j-atoms 41 LYS HG2 R= 3.871 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.201 E(NOE)= 2.018 ========== spectrum 1 restraint 518 ========== set-i-atoms 31 LEU HG set-j-atoms 35 PHE HZ R= 3.747 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.267 E(NOE)= 3.560 ========== spectrum 1 restraint 644 ========== set-i-atoms 23 ARG HD1 23 ARG HD2 set-j-atoms 24 TYR HN R= 5.097 NOE= 0.00 (- 0.00/+ 4.98) Delta= -0.117 E(NOE)= 0.682 ========== spectrum 1 restraint 695 ========== set-i-atoms 34 HIS HE1 set-j-atoms 40 HIS HB1 40 HIS HB2 R= 4.677 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.377 E(NOE)= 7.093 ========== spectrum 1 restraint 742 ========== set-i-atoms 42 LYS HG1 42 LYS HG2 set-j-atoms 44 LEU HN R= 4.837 NOE= 0.00 (- 0.00/+ 4.67) Delta= -0.167 E(NOE)= 1.399 NOEPRI: RMS diff. = 0.036, #(violat.> 0.1)= 27 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.036, #(viol.> 0.1)= 27 of 793 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 27.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.355736E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.735 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.734765 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 21 CB | 21 SG ) 1.729 1.808 -0.079 1.545 250.000 ( 24 N | 24 CA ) 1.406 1.458 -0.052 0.681 250.000 ( 40 CB | 40 CG ) 1.441 1.497 -0.056 0.788 250.000 ( 68 ZN1 | 34 NE2 ) 1.939 2.000 -0.061 0.917 250.000 ( 68 ZN1 | 40 NE2 ) 1.943 2.000 -0.057 0.806 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 5 RMS deviation= 0.020 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.198506E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 5.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 3 CA | 3 CB | 3 HB1 ) 103.369 109.283 -5.914 0.533 50.000 ( 17 CA | 17 CB | 17 HB2 ) 104.156 109.283 -5.127 0.400 50.000 ( 21 CA | 21 CB | 21 HB2 ) 120.358 109.283 11.075 1.868 50.000 ( 21 HB2 | 21 CB | 21 SG ) 99.272 107.919 -8.646 1.139 50.000 ( 23 HH11| 23 NH1 | 23 HH12) 114.696 120.002 -5.306 0.429 50.000 ( 28 CB | 28 OG | 28 HG ) 103.951 109.497 -5.546 0.468 50.000 ( 29 CB | 29 OG1 | 29 HG1 ) 103.980 109.500 -5.520 0.464 50.000 ( 34 ND1 | 34 CE1 | 34 HE1 ) 134.595 125.838 8.757 1.168 50.000 ( 34 HE1 | 34 CE1 | 34 NE2 ) 116.317 125.838 -9.521 1.381 50.000 ( 35 CA | 35 CB | 35 HB1 ) 104.026 109.283 -5.258 0.421 50.000 ( 38 CA | 38 CB | 38 HB2 ) 101.764 109.283 -7.520 0.861 50.000 ( 40 CA | 40 CB | 40 HB2 ) 114.916 109.283 5.633 0.483 50.000 ( 40 HB2 | 40 CB | 40 CG ) 99.850 108.120 -8.269 1.041 50.000 ( 40 CG | 40 CD2 | 40 HD2 ) 120.486 126.403 -5.917 0.533 50.000 ( 40 HD2 | 40 CD2 | 40 NE2 ) 133.620 126.436 7.184 0.786 50.000 ( 41 HG1 | 41 CG | 41 HG2 ) 102.065 109.407 -7.342 0.821 50.000 ( 41 HG2 | 41 CG | 41 CD ) 114.486 108.724 5.763 0.506 50.000 ( 42 CB | 42 CG | 42 HG1 ) 101.916 108.724 -6.808 0.706 50.000 ( 47 HN | 47 N | 47 CA ) 112.888 119.237 -6.349 0.614 50.000 ( 47 CA | 47 CB | 47 HB2 ) 101.727 109.283 -7.557 0.870 50.000 ( 47 C | 48 N | 48 CA ) 127.061 121.654 5.407 2.226 250.000 ( 49 N | 49 CA | 49 C ) 105.312 111.140 -5.828 2.586 250.000 ( 50 HN | 50 N | 50 CA ) 113.586 119.237 -5.651 0.486 50.000 ( 50 N | 50 CA | 50 C ) 102.937 111.140 -8.203 5.124 250.000 ( 49 C | 50 N | 50 CA ) 127.965 121.654 6.310 3.033 250.000 ( 52 C | 53 N | 53 HN ) 124.410 119.249 5.161 0.406 50.000 ( 54 C | 55 N | 55 HN ) 113.631 119.249 -5.618 0.481 50.000 ( 18 SG | 68 ZN1 | 40 NE2 ) 117.156 111.000 6.156 2.886 250.000 ( 21 SG | 68 ZN1 | 40 NE2 ) 101.154 111.000 -9.846 7.382 250.000 ( 34 NE2 | 68 ZN1 | 40 NE2 ) 105.608 111.800 -6.192 2.920 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 30 RMS deviation= 1.252 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.25157 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 30.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 17 CA | 17 C | 18 N | 18 CA ) 174.478 180.000 5.522 0.929 100.000 0 ( 23 CA | 23 C | 24 N | 24 CA ) -173.524 180.000 -6.476 1.277 100.000 0 ( 25 CA | 25 C | 26 N | 26 CA ) -174.772 180.000 -5.228 0.833 100.000 0 ( 36 CA | 36 C | 37 N | 37 CA ) 173.538 180.000 6.462 1.272 100.000 0 ( 40 CG | 40 CB | 40 ND1 | 40 CD2 ) -9.290 -0.024 9.266 7.847 300.000 0 ( 41 CA | 41 C | 42 N | 42 CA ) 171.025 180.000 8.975 2.454 100.000 0 ( 47 CA | 47 C | 48 N | 48 CA ) -168.197 180.000 -11.803 4.244 100.000 0 ( 48 CA | 48 C | 49 N | 49 CA ) 170.188 180.000 9.812 2.933 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) 172.478 180.000 7.522 1.723 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -172.828 180.000 -7.172 1.567 100.000 0 ( 52 CA | 52 C | 53 N | 53 CA ) -173.213 180.000 -6.787 1.403 100.000 0 ( 40 CG | 40 CD2 | 40 NE2 | 68 ZN1 ) 173.785 180.000 6.215 3.530 300.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 12 RMS deviation= 1.506 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.50582 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 12.0000 (real) X-PLOR> X-PLOR> if ($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 4090 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1042 atoms have been selected out of 4090 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 79528 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-1894.966 grad(E)=2.494 E(BOND)=35.545 E(ANGL)=156.570 | | E(DIHE)=294.869 E(IMPR)=63.127 E(VDW )=-169.649 E(ELEC)=-2327.118 | | E(HARM)=0.000 E(CDIH)=1.513 E(NCS )=0.000 E(NOE )=50.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4090 ASSFIL: file /u/lytle/bc019267/9valid/c108a/refined_input/refined_4.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= 4090 current= 0 HEAP: maximum use= 2252591 current use= 822672 X-PLOR: total CPU time= 696.1700 s X-PLOR: entry time at 23:04:43 23-Mar-05 X-PLOR: exit time at 23:16:20 23-Mar-05